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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 19:10:04 2020
Host name : nazare092.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 1.700
*******************************************************************
*********** 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 0.04762259 Isotope 1
1 : 0.00000000 0.00000000 -1.65237741 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 -1.6523774124
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0476225876
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 0.899601 0.000000
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 0.899601
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.792767 0.000000 1.000000 0.000000
IC 0.792767 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 637487.44 MHz ( 21.264292 cm-1)
@ Nuclear repulsion energy : 10.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 48 25 25 11
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H s 4
5 H pz 7
6 H pz 10
7 H pz 13
8 H dxx 14
9 H dyy 17
10 H dzz 19
11 H dxx 20
12 H dyy 23
13 H dzz 25
14 H fxxz 28
15 H fyyz 33
16 H fzzz 35
17 Cl s 36
18 Cl s 37
19 Cl s 38
20 Cl s 39
21 Cl s 40
22 Cl s 41
23 Cl pz 44
24 Cl pz 47
25 Cl pz 50
26 Cl pz 53
27 Cl pz 56
28 Cl dxx 57
29 Cl dyy 60
30 Cl dzz 62
31 Cl dxx 63
32 Cl dyy 66
33 Cl dzz 68
34 Cl dxx 69
35 Cl dyy 72
36 Cl dzz 74
37 Cl fxxz 77
38 Cl fyyz 82
39 Cl fzzz 84
40 Cl fxxz 87
41 Cl fyyz 92
42 Cl fzzz 94
43 Cl g500 95
44 Cl g500 98
45 Cl g500 100
46 Cl g500 105
47 Cl g500 107
48 Cl g500 109
Symmetry B1 ( 2)
49 H px 5
50 H px 8
51 H px 11
52 H dxz 16
53 H dxz 22
54 H fxxx 26
55 H fxyy 29
56 H fxzz 31
57 Cl px 42
58 Cl px 45
59 Cl px 48
60 Cl px 51
61 Cl px 54
62 Cl dxz 59
63 Cl dxz 65
64 Cl dxz 71
65 Cl fxxx 75
66 Cl fxyy 78
67 Cl fxzz 80
68 Cl fxxx 85
69 Cl fxyy 88
70 Cl fxzz 90
71 Cl g500 97
72 Cl g500 102
73 Cl g500 104
Symmetry B2 ( 3)
74 H py 6
75 H py 9
76 H py 12
77 H dyz 18
78 H dyz 24
79 H fxxy 27
80 H fyyy 32
81 H fyzz 34
82 Cl py 43
83 Cl py 46
84 Cl py 49
85 Cl py 52
86 Cl py 55
87 Cl dyz 61
88 Cl dyz 67
89 Cl dyz 73
90 Cl fxxy 76
91 Cl fyyy 81
92 Cl fyzz 83
93 Cl fxxy 86
94 Cl fyyy 91
95 Cl fyzz 93
96 Cl g500 99
97 Cl g500 106
98 Cl g500 108
Symmetry A2 ( 4)
99 H dxy 15
100 H dxy 21
101 H fxyz 30
102 Cl dxy 58
103 Cl dxy 64
104 Cl dxy 70
105 Cl fxyz 79
106 Cl fxyz 89
107 Cl g500 96
108 Cl g500 101
109 Cl g500 103
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -0.84279342 -2.14216707 -7.14550021
Time used in DERHAM is 0.13 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% )
HERMIT - Megabytes written: 47.178
Time used in TWOINT is 2.06 seconds
Total CPU time used in HERMIT: 2.40 seconds
Total wall time used in HERMIT: 0.62 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
-104.884703 -10.702401 -8.074881 -2.594948 -0.673588
-0.256542 -0.222224 -0.052232 -0.014629
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 19:10:04 2020
Host name : nazare092.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
-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 0.85 seconds
WALL time used in FORMSUP is 0.27 seconds
@ 1 -459.708090022 2.23D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.001564
@ MULPOP H 0.14; Cl -0.14;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -459.914623744 4.93D-01 -2.07D-01 5 2 2 0
Virial theorem: -V/T = 1.995935
@ MULPOP H 0.25; Cl -0.25;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -459.926723138 1.19D-01 -1.21D-02 5 2 2 0
Virial theorem: -V/T = 1.997486
@ MULPOP H 0.28; Cl -0.28;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -459.927952822 2.79D-02 -1.23D-03 5 2 2 0
Virial theorem: -V/T = 1.997163
@ MULPOP H 0.29; Cl -0.29;
-----------------------------------------------------------------------------
@ 5 -459.928047295 3.59D-03 -9.45D-05 5 2 2 0
Virial theorem: -V/T = 1.997184
@ MULPOP H 0.30; Cl -0.30;
-----------------------------------------------------------------------------
@ 6 -459.928049067 5.02D-04 -1.77D-06 5 2 2 0
Virial theorem: -V/T = 1.997186
@ MULPOP H 0.30; Cl -0.30;
-----------------------------------------------------------------------------
@ 7 -459.928049100 6.28D-05 -3.28D-08 5 2 2 0
Virial theorem: -V/T = 1.997185
@ MULPOP H 0.30; Cl -0.30;
-----------------------------------------------------------------------------
@ 8 -459.928049100 1.73D-05 -5.94D-10 5 2 2 0
Virial theorem: -V/T = 1.997185
@ MULPOP H 0.30; Cl -0.30;
-----------------------------------------------------------------------------
@ 9 -459.928049100 2.77D-06 -5.24D-11 5 2 2 0
Virial theorem: -V/T = 1.997185
@ MULPOP H 0.30; Cl -0.30;
-----------------------------------------------------------------------------
@ 10 -459.928049100 6.52D-07 -8.53D-13 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -459.928049100215 6.52D-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 -104.81708998 -10.56317306 -8.03434212 -1.22549818 -0.69608988
0.12313867 0.23910893 0.29209214 0.48874187 0.51016901
0.74230357 0.93225013 1.00708989 1.18682994 1.46505225
1.52421116 1.67149404 1.70681600 2.12942379 2.29716058
2.47751554 2.56888653 2.97971499 3.32625367 3.92994228
2 B1 -8.02530235 -0.48751254 0.29450109 0.45592673 0.87270960
1.12481294 1.36583626 1.54893428 1.79108637 2.27079445
2.33093175 3.41824492 3.84711329 3.89886476 4.28520631
4.42114208 4.96668902 5.45392044 6.45058043 6.68846497
8.16722219 8.92232612
3 B2 -8.02530235 -0.48751254 0.29450109 0.45592673 0.87270960
1.12481294 1.36583626 1.54893428 1.79108637 2.27079445
2.33093175 3.41824492 3.84711329 3.89886476 4.28520631
4.42114208 4.96668902 5.45392044 6.45058043 6.68846497
8.16722219 8.92232612
4 A2 0.51016901 1.46505225 1.52421116 2.56888653 3.92994228
4.00255040 4.23639468 4.45857691 7.83684078 8.35584782
8.73146578
E(LUMO) : 0.12313867 au (symmetry 1)
- E(HOMO) : -0.48751254 au (symmetry 3)
------------------------------------------
gap : 0.61065120 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.438 0.415
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -459.928049100215
@ Nuclear repulsion: 10.000000000000
@ Electronic energy: -469.928049100215
@ Final gradient norm: 0.000000651639
Date and time (Linux) : Wed Jan 22 19:10:05 2020
Host name : nazare092.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 0.0001 0.0077 0.0206 -0.8380 0.7873 0.0600 0.1019
2 H :s -0.0006 -0.0022 -0.0061 0.0738 -0.0755 0.3513 -0.3720
3 H :s -0.0002 -0.0059 -0.0185 0.3658 -0.3584 1.2016 3.9025
4 H :s -0.0000 -0.0028 -0.0055 0.2417 -0.2208 3.8876 0.4447
5 H :pz 0.0002 0.0012 -0.0003 -0.0195 0.0156 0.0569 0.0960
6 H :pz -0.0010 -0.0019 0.0049 0.0100 -0.0206 -0.1248 -0.4685
7 H :pz -0.0001 -0.0007 -0.0018 0.0016 -0.0490 0.8313 0.7758
10 H :dzz -0.0000 0.0003 0.0006 -0.0037 0.0022 0.0110 -0.0050
11 H :dxx -0.0000 -0.0002 0.0002 0.0005 -0.0053 0.0656 -0.0887
12 H :dyy -0.0000 -0.0002 0.0002 0.0005 -0.0053 0.0656 -0.0887
13 H :dzz -0.0001 -0.0002 0.0009 -0.0001 -0.0091 0.1377 -0.1377
14 H :fxxz 0.0001 0.0002 -0.0006 -0.0026 0.0020 0.0208 0.0267
15 H :fyyz 0.0001 0.0002 -0.0006 -0.0026 0.0020 0.0208 0.0267
16 H :fzzz 0.0001 0.0002 -0.0003 -0.0028 0.0020 0.0301 0.0289
17 Cl :s -1.0001 0.0002 0.0000 0.0001 -0.0002 -0.0013 0.0033
18 Cl :s -0.0018 1.0067 -0.0040 0.0121 -0.0084 -0.0306 0.0512
19 Cl :s -0.0046 0.0225 0.0066 -0.8640 -0.4115 -0.3095 -0.0216
20 Cl :s -0.0008 -0.0090 0.0000 -0.0302 0.0163 0.8920 -0.4095
21 Cl :s 0.0032 0.0178 0.0028 0.0560 0.0952 -0.5842 -1.5350
22 Cl :s 0.0011 -0.0020 -0.0044 0.0988 -0.2139 -6.8525 1.1075
23 Cl :pz 0.0029 0.0021 -0.9881 -0.0152 0.0160 -0.1305 -0.2633
24 Cl :pz 0.0096 0.0216 0.0354 0.2658 -0.8245 -0.3305 -1.1092
25 Cl :pz -0.0059 -0.0148 -0.0201 0.0039 -0.0179 0.9077 1.9756
26 Cl :pz -0.0054 -0.0144 -0.0355 -0.0682 0.0014 -0.6033 -4.1992
27 Cl :pz -0.0022 -0.0052 -0.0072 -0.0558 0.0941 1.6472 2.6781
28 Cl :dxx 0.0005 -0.0037 -0.0009 0.0122 -0.0205 0.0171 -0.0569
29 Cl :dyy 0.0005 -0.0037 -0.0009 0.0122 -0.0205 0.0171 -0.0569
30 Cl :dzz 0.0005 -0.0011 0.0015 -0.0315 0.0457 0.0092 0.0265
31 Cl :dxx -0.0001 0.0011 0.0007 -0.0210 0.0243 0.1483 -0.0305
32 Cl :dyy -0.0001 0.0011 0.0007 -0.0210 0.0243 0.1483 -0.0305
33 Cl :dzz 0.0001 -0.0062 -0.0052 0.0382 -0.0530 0.0370 -0.0278
34 Cl :dxx 0.0000 -0.0017 0.0006 -0.0060 0.0055 0.6431 -0.4761
35 Cl :dyy 0.0000 -0.0017 0.0006 -0.0060 0.0055 0.6431 -0.4761
36 Cl :dzz 0.0001 -0.0011 0.0020 -0.0193 0.0582 0.3016 -0.8787
37 Cl :fxxz 0.0002 0.0008 0.0018 -0.0026 0.0036 0.0026 0.0318
38 Cl :fyyz 0.0002 0.0008 0.0018 -0.0026 0.0036 0.0026 0.0318
39 Cl :fzzz 0.0002 0.0008 0.0013 0.0016 -0.0020 0.0090 0.0125
40 Cl :fxxz 0.0001 0.0004 0.0020 0.0005 0.0036 0.1761 0.6354
41 Cl :fyyz 0.0001 0.0004 0.0020 0.0005 0.0036 0.1761 0.6354
42 Cl :fzzz 0.0000 0.0002 0.0016 0.0044 -0.0057 0.2165 0.6615
43 Cl :g500 0.0000 -0.0006 -0.0001 0.0022 -0.0037 0.0048 -0.0136
44 Cl :g500 0.0001 -0.0012 -0.0002 0.0043 -0.0075 0.0097 -0.0272
45 Cl :g500 0.0001 -0.0005 0.0003 -0.0037 0.0045 0.0153 -0.0075
46 Cl :g500 0.0000 -0.0006 -0.0001 0.0022 -0.0037 0.0048 -0.0136
47 Cl :g500 0.0001 -0.0005 0.0003 -0.0037 0.0045 0.0153 -0.0075
Orbital 8 9 10 11 12 13 14
1 H :s 0.1551 0.1571 -0.0000 0.8848 -0.5759 1.6240 -0.6569
2 H :s -0.9928 -0.6853 -0.0000 -0.4172 -4.2274 4.9718 -4.5625
3 H :s -3.2073 -5.8140 -0.0000 -10.5626 -22.6642 4.8033 -30.7405
4 H :s 2.9065 -5.2418 -0.0000 -0.1853 1.4172 -0.8184 -3.9894
5 H :pz 0.0554 -0.1284 -0.0000 0.5124 0.4004 -0.8021 0.2381
6 H :pz -0.6149 0.2999 -0.0000 -1.7558 -3.0782 4.4186 -2.3997
7 H :pz -1.4729 -2.6357 -0.0000 -0.0568 -7.0785 0.4625 -11.5696
8 H :dxx -0.0050 -0.0006 -0.0025 0.0092 -0.0056 0.0171 -0.0025
9 H :dyy -0.0050 -0.0006 0.0025 0.0092 -0.0056 0.0171 -0.0025
10 H :dzz -0.0164 -0.0201 0.0000 0.0215 -0.0492 0.0444 -0.0554
11 H :dxx -0.0963 -0.1089 0.0077 0.0497 -0.3435 0.6820 -0.4090
12 H :dyy -0.0963 -0.1089 -0.0077 0.0497 -0.3435 0.6820 -0.4090
13 H :dzz -0.2757 -0.2031 0.0000 0.3539 -0.8851 0.8313 -1.0896
14 H :fxxz 0.0169 -0.0364 -0.0007 0.1838 0.1412 -0.2679 0.0927
15 H :fyyz 0.0169 -0.0364 0.0007 0.1838 0.1412 -0.2679 0.0927
16 H :fzzz 0.0080 -0.0563 -0.0000 0.2161 0.1287 -0.2985 0.0568
17 Cl :s -0.0124 0.0080 0.0000 0.0056 -0.0232 -0.0012 0.0225
18 Cl :s -0.2191 0.1338 0.0000 0.1042 -0.4486 -0.0175 0.4421
19 Cl :s -0.4414 0.0443 0.0000 0.3857 -1.6718 -0.1391 1.6938
20 Cl :s 4.2682 -4.9514 -0.0000 -3.9690 7.0176 0.7424 -14.3683
21 Cl :s 3.5062 5.0138 0.0000 7.3917 12.6616 -7.8966 39.0261
22 Cl :s -17.2591 19.2538 0.0000 6.2217 -16.5501 0.7417 22.5469
23 Cl :pz -0.0126 0.3732 -0.0000 -0.0926 -0.1246 0.8067 0.0049
24 Cl :pz 0.2110 1.6770 -0.0000 -0.5300 -0.8583 2.5121 -0.3553
25 Cl :pz -0.1365 -2.6277 0.0000 0.6995 -0.5427 -6.8705 -1.9775
26 Cl :pz -2.9887 2.2875 -0.0000 -3.9265 -14.5888 25.6915 -15.5110
27 Cl :pz 1.3263 -3.9702 -0.0000 -1.7070 -0.3227 -1.8718 -3.4493
28 Cl :dxx 0.0834 -0.1332 -0.0691 -0.1181 0.2475 -0.0160 -0.1955
29 Cl :dyy 0.0834 -0.1332 0.0691 -0.1181 0.2475 -0.0160 -0.1955
30 Cl :dzz 0.1982 -0.0038 0.0000 0.0692 0.1511 0.0657 -0.3364
31 Cl :dxx 0.5590 -0.6882 -0.0493 -0.4390 0.7341 0.2473 -2.2677
32 Cl :dyy 0.5590 -0.6882 0.0493 -0.4390 0.7341 0.2473 -2.2677
33 Cl :dzz 0.8019 -0.6438 -0.0000 -0.8631 2.1433 -0.8427 -0.7473
34 Cl :dxx 2.5156 -2.4697 -0.4884 -1.1474 3.9667 0.2682 -3.3838
35 Cl :dyy 2.5156 -2.4697 0.4884 -1.1474 3.9667 0.2682 -3.3838
36 Cl :dzz 3.2413 -0.9544 0.0000 1.2141 7.9887 -2.6249 1.8609
37 Cl :fxxz 0.0117 -0.0195 -0.0006 -0.0211 0.0121 -0.0802 0.0029
38 Cl :fyyz 0.0117 -0.0195 0.0006 -0.0211 0.0121 -0.0802 0.0029
39 Cl :fzzz -0.0252 -0.0219 -0.0000 0.0006 -0.1002 0.0009 -0.1027
40 Cl :fxxz 0.1340 -0.6120 0.0126 0.1476 0.4136 -2.6463 0.0051
41 Cl :fyyz 0.1340 -0.6120 -0.0126 0.1476 0.4136 -2.6463 0.0051
42 Cl :fzzz 0.0184 -0.7584 0.0000 -0.1807 -0.2235 -2.0197 -0.6325
43 Cl :g500 0.0255 -0.0335 0.0080 -0.0289 0.0626 0.0008 -0.0660
44 Cl :g500 0.0509 -0.0671 -0.0000 -0.0578 0.1252 0.0017 -0.1319
45 Cl :g500 0.0611 -0.0618 0.0052 -0.0208 0.0689 0.0336 -0.2001
46 Cl :g500 0.0255 -0.0335 -0.0080 -0.0289 0.0626 0.0008 -0.0660
47 Cl :g500 0.0611 -0.0618 -0.0052 -0.0208 0.0689 0.0336 -0.2001
48 Cl :g500 0.0472 -0.0201 0.0000 0.0435 0.0654 -0.0273 -0.0840
Orbital 15
11 H :dxx 0.0484
12 H :dyy -0.0484
28 Cl :dxx 0.4538
29 Cl :dyy -0.4538
31 Cl :dxx -0.7902
32 Cl :dyy 0.7902
34 Cl :dxx -0.5213
35 Cl :dyy 0.5213
40 Cl :fxxz -0.0139
41 Cl :fyyz 0.0139
43 Cl :g500 0.1474
45 Cl :g500 0.1435
46 Cl :g500 -0.1474
47 Cl :g500 -0.1435
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0003 -0.0113 0.1171 -0.3606 -0.4547 0.2797 0.8598
2 H :px -0.0006 0.0043 -0.4942 1.1991 1.3288 -1.4205 -3.2015
3 H :px -0.0002 -0.0267 0.0284 -0.9050 -4.0840 -1.1937 0.3593
5 H :dxz -0.0003 -0.0028 -0.0979 -0.0942 -0.6456 -0.5454 0.0564
6 H :fxxx 0.0000 -0.0018 0.0420 -0.1333 -0.1712 0.1030 0.3344
7 H :fxyy 0.0000 -0.0018 0.0420 -0.1333 -0.1712 0.1030 0.3344
8 H :fxzz 0.0001 -0.0024 0.0390 -0.1434 -0.2321 0.0719 0.3351
9 Cl :px 0.9924 0.0070 1.1068 0.2064 0.0572 2.9775 -0.2720
10 Cl :px -0.0262 -0.9537 4.2868 0.7949 0.3502 9.5102 -0.8499
11 Cl :px 0.0148 -0.0189 -5.0051 -0.8488 0.0330 -14.9851 1.5154
12 Cl :px 0.0156 0.0296 8.5208 1.5664 1.9102 27.2141 -2.6347
13 Cl :px 0.0055 -0.0215 -3.1950 -0.1979 0.5407 -4.5108 0.3333
14 Cl :dxz -0.0031 0.0139 -0.0340 0.1689 -0.0519 -0.0214 0.7589
15 Cl :dxz 0.0081 -0.0154 0.0114 -0.1118 -0.6152 -0.2938 -1.2631
16 Cl :dxz -0.0002 0.0092 -0.0293 0.5206 -2.3239 -0.7755 -1.0720
17 Cl :fxxx -0.0008 0.0005 -0.0219 -0.0019 -0.0008 -0.0814 0.0142
18 Cl :fxyy -0.0008 0.0005 -0.0219 -0.0019 -0.0008 -0.0814 0.0142
19 Cl :fxzz -0.0004 -0.0018 -0.0029 0.0111 0.0729 -0.0088 -0.0196
20 Cl :fxxx -0.0004 -0.0030 -1.1243 -0.1828 -0.0626 -3.6017 0.3851
21 Cl :fxyy -0.0004 -0.0030 -1.1243 -0.1828 -0.0626 -3.6017 0.3851
22 Cl :fxzz -0.0004 -0.0072 -1.0710 -0.1483 0.3586 -3.2879 0.3611
23 Cl :g500 -0.0008 0.0024 -0.0102 0.0113 0.0483 0.0043 0.2352
24 Cl :g500 -0.0008 0.0024 -0.0102 0.0113 0.0483 0.0043 0.2352
25 Cl :g500 -0.0009 0.0027 -0.0232 0.0024 -0.0257 -0.0600 0.2444
Orbital 8 9 10 11 12
1 H :px -0.0000 -0.5363 -1.5949 -1.5100 -1.6898
2 H :px 0.0000 2.9191 5.9815 5.6462 8.6214
3 H :px 0.0000 3.8319 -1.3828 -1.6417 3.3989
4 H :dxz -0.0000 0.0168 0.0035 0.0059 -0.0426
5 H :dxz 0.0000 1.3886 -0.6363 -0.6155 3.7038
6 H :fxxx 0.0015 -0.1788 -0.5893 -0.5559 -0.5867
7 H :fxyy -0.0046 -0.1788 -0.5893 -0.5559 -0.5867
8 H :fxzz -0.0000 -0.0834 -0.6759 -0.6202 -0.3814
9 Cl :px 0.0000 0.3867 -0.5224 0.9328 1.5569
10 Cl :px 0.0000 1.3926 -2.6305 4.0762 5.0546
11 Cl :px -0.0000 -0.9605 6.7132 -9.6663 -6.8509
12 Cl :px -0.0000 -3.9141 -18.0743 26.0858 1.9293
13 Cl :px -0.0000 -0.6407 1.7806 -2.1235 -1.6936
14 Cl :dxz 0.0000 -0.1625 0.4126 0.4055 0.4384
15 Cl :dxz -0.0000 1.1919 -1.1912 -1.1213 1.9534
16 Cl :dxz -0.0000 2.5405 -0.1634 -0.3823 1.8832
17 Cl :fxxx 0.0216 0.0181 0.0904 -0.1684 -0.0274
18 Cl :fxyy -0.0647 0.0181 0.0904 -0.1684 -0.0274
19 Cl :fxzz 0.0000 -0.1165 0.2667 -0.0025 -0.1887
20 Cl :fxxx -0.2169 0.3789 2.5678 -3.4504 -0.6439
21 Cl :fxyy 0.6508 0.3789 2.5678 -3.4504 -0.6439
22 Cl :fxzz -0.0000 -1.4920 2.1271 -3.7462 -2.4380
23 Cl :g500 0.0017 -0.0848 0.1611 0.1571 0.0847
24 Cl :g500 -0.0051 -0.0848 0.1611 0.1571 0.0847
25 Cl :g500 0.0000 0.0856 0.1120 0.1060 0.3058
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0003 -0.0113 0.1171 -0.3606 -0.4547 0.2797 0.8598
2 H :py -0.0006 0.0043 -0.4942 1.1991 1.3288 -1.4205 -3.2015
3 H :py -0.0002 -0.0267 0.0284 -0.9050 -4.0840 -1.1937 0.3593
5 H :dyz -0.0003 -0.0028 -0.0979 -0.0942 -0.6456 -0.5454 0.0564
6 H :fxxy 0.0000 -0.0018 0.0420 -0.1333 -0.1712 0.1030 0.3344
7 H :fyyy 0.0000 -0.0018 0.0420 -0.1333 -0.1712 0.1030 0.3344
8 H :fyzz 0.0001 -0.0024 0.0390 -0.1434 -0.2321 0.0719 0.3351
9 Cl :py 0.9924 0.0070 1.1068 0.2064 0.0572 2.9775 -0.2720
10 Cl :py -0.0262 -0.9537 4.2868 0.7949 0.3502 9.5102 -0.8499
11 Cl :py 0.0148 -0.0189 -5.0051 -0.8488 0.0330 -14.9851 1.5154
12 Cl :py 0.0156 0.0296 8.5208 1.5664 1.9102 27.2141 -2.6347
13 Cl :py 0.0055 -0.0215 -3.1950 -0.1979 0.5407 -4.5108 0.3333
14 Cl :dyz -0.0031 0.0139 -0.0340 0.1689 -0.0519 -0.0214 0.7589
15 Cl :dyz 0.0081 -0.0154 0.0114 -0.1118 -0.6152 -0.2938 -1.2631
16 Cl :dyz -0.0002 0.0092 -0.0293 0.5206 -2.3239 -0.7755 -1.0720
17 Cl :fxxy -0.0008 0.0005 -0.0219 -0.0019 -0.0008 -0.0814 0.0142
18 Cl :fyyy -0.0008 0.0005 -0.0219 -0.0019 -0.0008 -0.0814 0.0142
19 Cl :fyzz -0.0004 -0.0018 -0.0029 0.0111 0.0729 -0.0088 -0.0196
20 Cl :fxxy -0.0004 -0.0030 -1.1243 -0.1828 -0.0626 -3.6017 0.3851
21 Cl :fyyy -0.0004 -0.0030 -1.1243 -0.1828 -0.0626 -3.6017 0.3851
22 Cl :fyzz -0.0004 -0.0072 -1.0710 -0.1483 0.3586 -3.2879 0.3611
23 Cl :g500 -0.0008 0.0024 -0.0102 0.0113 0.0483 0.0043 0.2352
24 Cl :g500 -0.0008 0.0024 -0.0102 0.0113 0.0483 0.0043 0.2352
25 Cl :g500 -0.0009 0.0027 -0.0232 0.0024 -0.0257 -0.0600 0.2444
Orbital 8 9 10 11 12
1 H :py -0.0000 -0.5363 -1.5949 -1.5100 -1.6898
2 H :py -0.0000 2.9191 5.9815 5.6462 8.6214
3 H :py -0.0000 3.8319 -1.3828 -1.6417 3.3989
4 H :dyz -0.0000 0.0168 0.0035 0.0059 -0.0426
5 H :dyz -0.0000 1.3886 -0.6363 -0.6155 3.7038
6 H :fxxy -0.0046 -0.1788 -0.5893 -0.5559 -0.5867
7 H :fyyy 0.0015 -0.1788 -0.5893 -0.5559 -0.5867
8 H :fyzz 0.0000 -0.0834 -0.6759 -0.6202 -0.3814
9 Cl :py 0.0000 0.3867 -0.5224 0.9328 1.5569
10 Cl :py 0.0000 1.3926 -2.6305 4.0762 5.0546
11 Cl :py -0.0000 -0.9605 6.7132 -9.6663 -6.8509
12 Cl :py -0.0000 -3.9141 -18.0743 26.0858 1.9293
13 Cl :py -0.0000 -0.6407 1.7806 -2.1235 -1.6936
14 Cl :dyz 0.0000 -0.1625 0.4126 0.4055 0.4384
15 Cl :dyz 0.0000 1.1919 -1.1912 -1.1213 1.9534
16 Cl :dyz -0.0000 2.5405 -0.1634 -0.3823 1.8832
17 Cl :fxxy -0.0647 0.0181 0.0904 -0.1684 -0.0274
18 Cl :fyyy 0.0216 0.0181 0.0904 -0.1684 -0.0274
19 Cl :fyzz 0.0000 -0.1165 0.2667 -0.0025 -0.1887
20 Cl :fxxy 0.6508 0.3789 2.5678 -3.4504 -0.6439
21 Cl :fyyy -0.2169 0.3789 2.5678 -3.4504 -0.6439
22 Cl :fyzz 0.0000 -1.4920 2.1271 -3.7462 -2.4380
23 Cl :g500 -0.0051 -0.0848 0.1611 0.1571 0.0847
24 Cl :g500 0.0017 -0.0848 0.1611 0.1571 0.0847
25 Cl :g500 -0.0000 0.0856 0.1120 0.1060 0.3058
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy 0.0051 0.0129 0.0102 0.1523 0.0000 -0.0103 -0.0632
2 H :dxy -0.0155 -0.0967 0.0115 -1.6852 0.0000 0.0102 -0.1813
3 H :fxyz 0.0014 -0.0005 0.0228 -0.0753 0.0000 -0.0153 -0.1175
4 Cl :dxy 0.1382 -0.9077 0.0829 0.1936 0.0000 -0.3717 0.0178
5 Cl :dxy 0.0986 1.5804 -0.1454 -0.2255 -0.0000 -2.4540 0.0849
6 Cl :dxy 0.9768 1.0426 -0.0645 0.3334 0.0000 -0.6101 0.0258
7 Cl :fxyz 0.0012 0.0008 -0.0931 0.0013 0.0000 0.0405 1.1738
8 Cl :fxyz -0.0253 0.0279 1.0629 -0.9765 -0.0000 -0.0191 -0.7775
9 Cl :g500 -0.0159 -0.2949 0.0271 0.0584 -0.2887 0.4420 -0.0287
10 Cl :g500 -0.0159 -0.2949 0.0271 0.0584 0.2887 0.4420 -0.0287
11 Cl :g500 -0.0104 -0.2869 0.0047 0.1369 0.0000 0.3224 0.1708
Orbital 8 9 10
1 H :dxy 0.0258 -0.2580 1.2440
2 H :dxy -1.1976 1.4495 -0.4065
3 H :fxyz -0.1538 1.5407 0.3514
4 Cl :dxy -0.0242 -0.2845 -1.5003
5 Cl :dxy -0.3531 0.0880 5.0221
6 Cl :dxy 0.1255 -0.1108 0.0689
7 Cl :fxyz -0.2698 0.8252 0.4462
8 Cl :fxyz -0.5548 0.5190 -0.1561
9 Cl :g500 -0.0398 -0.0069 -0.4929
10 Cl :g500 -0.0398 -0.0069 -0.4929
11 Cl :g500 0.9735 -0.6430 -0.7674
Total CPU time used in SIRIUS : 1.52 seconds
Total wall time used in SIRIUS : 0.43 seconds
Date and time (Linux) : Wed Jan 22 19:10:05 2020
Host name : nazare092.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 307
Number of t2 amplitudes : 108108
Total number of amplitudes in ccsd : 108415
Iter. 1: Coupled cluster MP2 energy : -460.2862229316932599
Iter. 1: Coupled cluster CC2 energy : -460.2861911772326380
Iter. 2: Coupled cluster CC2 energy : -460.2873138293906550
Iter. 3: Coupled cluster CC2 energy : -460.2873856070668239
Iter. 4: Coupled cluster CC2 energy : -460.2873407159081012
Iter. 5: Coupled cluster CC2 energy : -460.2873429017494118
Iter. 6: Coupled cluster CC2 energy : -460.2873440366502109
Iter. 7: Coupled cluster CC2 energy : -460.2873438861356590
Iter. 8: Coupled cluster CC2 energy : -460.2873438435290154
Iter. 9: Coupled cluster CC2 energy : -460.2873438490848343
CC2 energy converged to within 0.10D-07 is -460.287343849085
Final 2-norm of the CC vector function: 2.23914111D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.9280491002
Total MP2 energy: -460.2862229317
Total CC2 energy: -460.2873438491
+--------------------------------------------+
! 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: 108415
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.239
Start vector guessed from diagonal
... selected element no.285
Start vector guessed from diagonal
... selected element no.173
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5230010569 14.2315827007
2 0.5553460790 15.1117355243
3 0.5689530639 15.4820004181
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.764342792216041
@@ 1 2 -459.731997770116493
@@ 1 3 -459.718390785224642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6366 %
Double Excitation Contribution : 2.3634 %
||T1||/||T2|| : 6.4274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.695231 |
| 3 3 | 1 2 | 285 | | -0.695231 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.047812 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.047812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197622
Printed all double excitations greater than 0.030747
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3064 %
Double Excitation Contribution : 3.6936 %
||T1||/||T2|| : 5.1063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.917484 |
| 2 2 | 1 2 | 239 | | -0.206210 |
| 3 3 | 1 2 | 285 | | -0.206210 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.045624 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.056626 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.056626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.196272
Printed all double excitations greater than 0.038438
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6960 %
Double Excitation Contribution : 3.3040 %
||T1||/||T2|| : 5.4099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.265327 |
| 1 1 | 2 5 | 174 | | 0.274149 |
| 2 2 | 1 2 | 239 | | 0.631764 |
| 3 3 | 1 2 | 285 | | 0.631764 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.046613 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | -0.072000 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.046613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.196668
Printed all double excitations greater than 0.036354
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216523
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.239
Start vector guessed from diagonal
... selected element no.285
Start vector guessed from diagonal
... selected element no.173
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4899193813 13.3313845157
2 0.5110452807 13.9062494809
3 0.5113647070 13.9149415137
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.797424467813869
@@ 1 2 -459.776298568419975
@@ 1 3 -459.775979142081951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4138 %
Double Excitation Contribution (+/-): 0.2366 % / 0.3495 %
||T1||/||T2|| : 13.0230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.671199 |
| 3 3 | 1 2 | 285 | | 0.671199 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.028881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.199413
Printed all double excitations greater than 0.015312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2317 %
Double Excitation Contribution (+/-): 0.1915 % / 0.5768 %
||T1||/||T2|| : 11.3650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.698207 |
| 3 3 | 1 2 | 285 | | -0.698207 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.036346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199230
Printed all double excitations greater than 0.017530
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4400 %
Double Excitation Contribution (+/-): 0.1753 % / 0.3847 %
||T1||/||T2|| : 13.3260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 2 | 240 | | 0.657263 |
| 3 3 | 2 2 | 286 | | 0.657263 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.005162 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.004277 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004675 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.004394 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.003236 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.007622 |
| 2 1 2 1 | 2 5 2 4 | 240 134 | (+) 28814 | -0.004926 |
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.003828 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.003063 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003311 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.003932 |
| 2 1 2 1 | 5 2 2 5 | 243 174 | (-) 29577 | 0.003089 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.005617 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.004908 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.004752 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003626 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.004309 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.003912 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.005286 |
| 2 1 2 1 | 7 4 2 5 | 245 176 | (-) 30066 | 0.003709 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.003563 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | 0.004045 |
| 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | -0.003258 |
| 2 1 2 1 | 2 11 2 5 | 240 183 | (+) 28863 | 0.003162 |
| 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | -0.003741 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.005162 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.004277 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004675 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.004394 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.003236 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.007622 |
| 3 1 3 1 | 2 5 2 4 | 286 134 | (+) 40889 | 0.004926 |
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.003828 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.003063 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003311 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.003932 |
| 3 1 3 1 | 5 2 2 5 | 289 174 | (-) 41790 | 0.003089 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.005617 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.004908 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.004752 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003626 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.004309 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.003912 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.005286 |
| 3 1 3 1 | 7 4 2 5 | 291 176 | (-) 42371 | 0.003709 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.003563 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | 0.004045 |
| 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | -0.003258 |
| 3 1 3 1 | 2 11 2 5 | 286 183 | (+) 40938 | -0.003162 |
| 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | -0.003741 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.009940 |
| 2 2 2 2 | 5 1 2 2 | 243 239 | (-) 29642 | -0.003233 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.005011 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.006591 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.005113 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.007239 |
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004523 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.005113 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.007239 |
| 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | -0.003364 |
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.007117 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | 0.003207 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.004058 |
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.004705 |
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.007117 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | 0.003207 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.004058 |
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | -0.003401 |
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004523 |
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | -0.003401 |
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.004705 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.009940 |
| 3 3 3 3 | 5 1 2 2 | 289 285 | (-) 41901 | -0.003233 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.005011 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003779 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.004726 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.004220 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.003750 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.004733 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.003190 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.011388 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.005427 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.006539 |
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | -0.003319 |
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | -0.003197 |
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.007069 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004926 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.011388 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.005427 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.006539 |
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.003197 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (+) 70377 | 0.003162 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.007069 |
| 1 1 2 2 | 11 5 2 2 | 169 163 | (-) 61637 | -0.003693 |
| 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | -0.010269 |
| 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003399 |
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.010269 |
| 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | 0.003399 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003693 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003779 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.004726 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.004220 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004926 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.011388 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.005427 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.006539 |
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.003197 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (+) 80604 | 0.003162 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.007069 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.003750 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.004733 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.003190 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.011388 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.005427 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.006539 |
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | -0.003319 |
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | 0.003197 |
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.007069 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003693 |
| 1 1 3 3 | 11 5 2 2 | 191 185 | (-) 90584 | -0.003693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9313
Printed all single excitations greater than 0.199439
Printed all double excitations greater than 0.002993
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.159
Start vector guessed from diagonal
... selected element no.160
Start vector guessed from diagonal
... selected element no.161
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3739797513 10.1765066998
2 0.4457304454 12.1289424026
3 0.4948316728 13.4650547665
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.913364097769488
@@ 2 2 -459.841613403732765
@@ 2 3 -459.792512176333389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8833 %
Double Excitation Contribution : 3.1167 %
||T1||/||T2|| : 5.5755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.965779 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.075000 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.057699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.196859
Printed all double excitations greater than 0.035308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4280 %
Double Excitation Contribution : 2.5720 %
||T1||/||T2|| : 6.1547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.714402 |
| 1 2 | 3 2 | 161 | | 0.614541 |
| 1 2 | 4 2 | 162 | | 0.215883 |
+-----------------------------------------------------------------------------+
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.041588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.197411
Printed all double excitations greater than 0.032075
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9975 %
Double Excitation Contribution : 3.0025 %
||T1||/||T2|| : 5.6838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | -0.654766 |
| 1 2 | 3 2 | 161 | | 0.711873 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.042449 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.051432 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.040126 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.051136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.196975
Printed all double excitations greater than 0.034656
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.159
Start vector guessed from diagonal
... selected element no.160
Start vector guessed from diagonal
... selected element no.161
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3639491380 9.9035598273
2 0.4088515514 11.1254166500
3 0.4851956065 13.2028440645
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.923394711074309
@@ 2 2 -459.878492297683749
@@ 2 3 -459.802148242620717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0580 %
Double Excitation Contribution (+/-): 0.2602 % / 0.6819 %
||T1||/||T2|| : 10.2546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.960477 |
| 1 2 | 4 2 | 162 | | 0.213385 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.031142 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.022524 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.028080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199056
Printed all double excitations greater than 0.019411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3875 %
Double Excitation Contribution (+/-): 0.1490 % / 0.4635 %
||T1||/||T2|| : 12.7388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.593199 |
| 1 2 | 3 2 | 161 | | 0.716373 |
| 1 2 | 4 2 | 162 | | 0.267553 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.003229 |
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | 0.003605 |
| 2 1 1 1 | 2 1 2 4 | 25 130 | (+) 28792 | -0.003691 |
| 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | -0.004783 |
| 2 1 1 1 | 6 1 2 4 | 29 130 | (+) 28796 | -0.003137 |
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | -0.004544 |
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.003640 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | -0.004307 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.006980 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005020 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.008068 |
| 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.005379 |
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.005974 |
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | -0.004137 |
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.004931 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.003593 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (+) 48943 | 0.003154 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | -0.004615 |
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | -0.005062 |
| 2 2 1 2 | 22 5 5 1 | 114 220 | (-) 48951 | 0.003414 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.009381 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.011786 |
| 2 2 1 2 | 17 6 2 1 | 40 221 | (+) 49100 | -0.003683 |
| 2 2 1 2 | 17 6 2 1 | 40 221 | (-) 49100 | 0.003397 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.004993 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.006080 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.004443 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.007193 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.004456 |
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.005519 |
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.004553 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.011647 |
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.007257 |
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.004720 |
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.003747 |
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | 0.004109 |
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.003709 |
| 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | 0.004511 |
| 2 2 1 2 | 4 10 2 1 | 27 225 | (-) 49979 | 0.003140 |
| 2 2 1 2 | 22 10 3 1 | 68 225 | (+) 50020 | -0.003340 |
| 2 2 1 2 | 23 10 3 1 | 69 225 | (+) 50021 | 0.004405 |
| 2 2 1 2 | 3 10 4 1 | 72 225 | (+) 50024 | 0.003146 |
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | -0.004366 |
| 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | -0.004959 |
| 2 2 1 2 | 12 13 1 1 | 12 228 | (+) 50633 | -0.003314 |
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.005857 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.005944 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.006440 |
| 2 2 1 2 | 23 15 3 1 | 69 230 | (-) 51136 | -0.003476 |
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.004578 |
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.005170 |
| 2 2 1 2 | 2 21 2 1 | 25 236 | (-) 52430 | 0.003294 |
| 2 2 1 2 | 2 21 4 1 | 71 236 | (+) 52476 | -0.003425 |
| 2 2 1 2 | 2 21 4 1 | 71 236 | (-) 52476 | 0.003299 |
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.003694 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.004435 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.003631 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.004625 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | -0.006531 |
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.004915 |
| 1 2 2 2 | 39 5 1 1 | 154 220 | (-) 48991 | -0.004468 |
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.006622 |
| 1 2 2 2 | 3 5 2 1 | 161 220 | (-) 48998 | 0.003545 |
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.004921 |
| 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | 0.003259 |
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.005617 |
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.003370 |
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | 0.004160 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006107 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.010336 |
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004668 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.003632 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.006147 |
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.003747 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.004773 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.008551 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.005411 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.010286 |
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.004515 |
| 1 2 2 2 | 21 9 2 1 | 179 224 | (+) 49908 | 0.003303 |
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.005271 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (+) 49909 | 0.003168 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.007018 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | 0.003823 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (-) 50326 | -0.003631 |
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | 0.005199 |
| 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | -0.004502 |
| 1 2 2 2 | 9 12 1 1 | 124 227 | (-) 50522 | -0.004419 |
| 1 2 2 2 | 13 12 1 1 | 128 227 | (+) 50526 | 0.003160 |
| 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | 0.003670 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.014476 |
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.005805 |
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.006198 |
| 4 2 3 2 | 9 5 2 1 | 221 220 | (-) 49058 | 0.003428 |
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.003842 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.005575 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.003609 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | -0.005779 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | 0.003733 |
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | 0.004434 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.004773 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.008551 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.005411 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.010286 |
| 1 3 2 3 | 27 9 1 2 | 142 293 | (+) 65258 | -0.003303 |
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.005271 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (+) 65259 | -0.003168 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.007018 |
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.004578 |
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.005170 |
| 4 3 3 3 | 7 9 1 2 | 208 293 | (+) 65324 | 0.003340 |
| 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | 0.003605 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (+) 65325 | -0.004405 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.005515 |
| 4 3 3 3 | 11 9 1 2 | 212 293 | (+) 65328 | 0.003146 |
| 4 3 3 3 | 1 9 2 2 | 213 293 | (-) 65329 | -0.003863 |
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.003370 |
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.004515 |
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.004133 |
| 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | 0.004370 |
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.003747 |
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | 0.004600 |
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | -0.004113 |
| 3 4 2 2 | 11 8 2 1 | 89 123 | (-) 86484 | -0.003653 |
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.005373 |
| 3 4 2 2 | 23 3 2 2 | 101 129 | (-) 87378 | 0.003694 |
| 2 4 3 2 | 3 6 1 1 | 104 121 | (-) 86205 | -0.003301 |
| 2 4 3 2 | 23 7 2 1 | 147 122 | (+) 86395 | -0.003317 |
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | 0.005064 |
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.003747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.199387
Printed all double excitations greater than 0.003130
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1045 %
Double Excitation Contribution (+/-): 0.2360 % / 0.6595 %
||T1||/||T2|| : 10.5200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.762579 |
| 1 2 | 3 2 | 161 | | -0.608942 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.020734 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.023344 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.027311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.199102
Printed all double excitations greater than 0.018926
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.181
Start vector guessed from diagonal
... selected element no.182
Start vector guessed from diagonal
... selected element no.183
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3739797513 10.1765066998
2 0.4457304454 12.1289424026
3 0.4948316728 13.4650547665
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.913364097769488
@@ 3 2 -459.841613403732708
@@ 3 3 -459.792512176333332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8833 %
Double Excitation Contribution : 3.1167 %
||T1||/||T2|| : 5.5755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.965779 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.075000 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.057699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.196859
Printed all double excitations greater than 0.035308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4280 %
Double Excitation Contribution : 2.5720 %
||T1||/||T2|| : 6.1547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.714402 |
| 1 3 | 3 2 | 183 | | 0.614541 |
| 1 3 | 4 2 | 184 | | 0.215883 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.041588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.197411
Printed all double excitations greater than 0.032075
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9975 %
Double Excitation Contribution : 3.0025 %
||T1||/||T2|| : 5.6838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | -0.654766 |
| 1 3 | 3 2 | 183 | | 0.711873 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.042449 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.051136 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.040126 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.051432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.196975
Printed all double excitations greater than 0.034656
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.181
Start vector guessed from diagonal
... selected element no.182
Start vector guessed from diagonal
... selected element no.183
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3639491380 9.9035598273
2 0.4088515514 11.1254166500
3 0.4851956065 13.2028440645
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.923394711074309
@@ 3 2 -459.878492297683692
@@ 3 3 -459.802148242620774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0580 %
Double Excitation Contribution (+/-): 0.2602 % / 0.6819 %
||T1||/||T2|| : 10.2546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.960477 |
| 1 3 | 4 2 | 184 | | 0.213385 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.031142 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.028080 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.022524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199056
Printed all double excitations greater than 0.019411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3875 %
Double Excitation Contribution (+/-): 0.1490 % / 0.4635 %
||T1||/||T2|| : 12.7388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.593199 |
| 1 3 | 3 2 | 183 | | 0.716373 |
| 1 3 | 4 2 | 184 | | 0.267553 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.003229 |
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | 0.003605 |
| 3 1 1 1 | 2 1 4 4 | 71 130 | (+) 28838 | -0.003691 |
| 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | -0.004783 |
| 3 1 1 1 | 6 1 4 4 | 75 130 | (+) 28842 | -0.003137 |
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | -0.004544 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.004773 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.008551 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.005411 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.010286 |
| 3 1 1 1 | 8 3 3 5 | 54 175 | (+) 38856 | -0.003303 |
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.005271 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (+) 38857 | -0.003168 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.007018 |
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.004578 |
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.005170 |
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.003640 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | -0.004307 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.006980 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005020 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.008068 |
| 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.005379 |
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.005974 |
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | -0.004137 |
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.004931 |
| 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | 0.003605 |
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.005515 |
| 1 1 3 1 | 34 3 1 5 | 171 175 | (-) 38973 | -0.003863 |
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.003694 |
| 3 2 1 2 | 2 13 1 2 | 2 251 | (-) 55752 | 0.003545 |
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.011786 |
| 3 2 1 2 | 12 13 3 2 | 58 251 | (-) 55808 | 0.003397 |
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.006080 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.014476 |
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.005805 |
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.006198 |
| 3 2 1 2 | 16 13 5 2 | 108 251 | (-) 55858 | 0.003428 |
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.004921 |
| 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | 0.003259 |
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.005617 |
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.003370 |
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | 0.004160 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.004443 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.007193 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.004456 |
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.005519 |
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.004553 |
| 3 2 1 2 | 20 17 1 2 | 20 255 | (+) 56662 | -0.003303 |
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.005271 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (+) 56663 | -0.003168 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.007018 |
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.003842 |
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | -0.004366 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.005575 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.003609 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | -0.005779 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | 0.003733 |
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | 0.004434 |
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.006440 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.003593 |
| 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | -0.004511 |
| 4 2 2 2 | 11 17 2 2 | 137 255 | (-) 56779 | -0.003140 |
| 4 2 2 2 | 7 22 2 2 | 133 260 | (-) 57890 | -0.003476 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.004435 |
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.004625 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (+) 55697 | 0.003154 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | -0.004615 |
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | -0.005062 |
| 1 2 3 2 | 41 12 1 2 | 178 250 | (-) 55705 | 0.003414 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | -0.006531 |
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.004915 |
| 1 2 3 2 | 38 12 2 2 | 218 250 | (-) 55745 | -0.004468 |
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.006622 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.010336 |
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.006147 |
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.003747 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.011647 |
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.007257 |
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.004720 |
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.003747 |
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | 0.004109 |
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.003709 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.004773 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.008551 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.005411 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.010286 |
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.004515 |
| 1 2 3 2 | 32 18 1 2 | 169 256 | (-) 57034 | -0.003631 |
| 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | -0.004502 |
| 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | -0.004959 |
| 1 2 3 2 | 8 19 2 2 | 188 257 | (-) 57276 | -0.004419 |
| 1 2 3 2 | 12 19 2 2 | 192 257 | (+) 57280 | 0.003160 |
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.005857 |
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.004578 |
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.005170 |
| 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | 0.003670 |
| 3 3 1 3 | 20 5 4 1 | 89 266 | (-) 59184 | 0.003299 |
| 4 3 2 3 | 9 5 2 1 | 135 266 | (-) 59230 | 0.003294 |
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.003370 |
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.004515 |
| 4 1 1 2 | 10 7 4 1 | 43 122 | (+) 86291 | -0.003340 |
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.003747 |
| 4 1 1 2 | 9 13 5 1 | 53 128 | (+) 87183 | -0.003146 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.009381 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006107 |
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | -0.003823 |
| 4 1 1 2 | 1 32 4 2 | 34 190 | (+) 96278 | 0.003314 |
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | -0.004113 |
| 4 1 1 2 | 11 34 1 2 | 11 192 | (-) 96549 | -0.003301 |
| 4 1 1 2 | 1 35 4 2 | 34 193 | (+) 96719 | 0.003683 |
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004668 |
| 4 1 1 2 | 2 35 4 2 | 35 193 | (-) 96720 | -0.003653 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (+) 96722 | 0.004405 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.005373 |
| 4 1 1 2 | 3 41 5 2 | 47 199 | (-) 97614 | -0.003694 |
| 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | 0.004370 |
| 2 1 3 2 | 18 8 1 1 | 119 123 | (+) 86514 | 0.004405 |
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.003631 |
| 2 1 3 2 | 7 33 1 2 | 108 191 | (+) 96499 | -0.003340 |
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.004133 |
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | -0.005199 |
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.005944 |
| 2 1 3 2 | 15 33 1 2 | 116 191 | (+) 96507 | 0.003425 |
| 2 1 3 2 | 14 34 1 2 | 115 192 | (+) 96653 | -0.003317 |
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | 0.005064 |
| 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.004993 |
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.003632 |
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.003747 |
| 2 1 3 2 | 17 39 1 2 | 118 197 | (+) 97391 | 0.003146 |
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | 0.004600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.199387
Printed all double excitations greater than 0.003130
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1045 %
Double Excitation Contribution (+/-): 0.2360 % / 0.6595 %
||T1||/||T2|| : 10.5200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.762579 |
| 1 3 | 3 2 | 183 | | -0.608942 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.023344 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.027311 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.020734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.199102
Printed all double excitations greater than 0.018926
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 95005
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5230011009 14.2315838988
2 0.5266849280 14.3318259335
3 0.5713809479 15.5480665049
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.764342748184049
@@ 4 2 -459.760658921079539
@@ 4 3 -459.715962901135072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1313 %
Double Excitation Contribution : 2.8687 %
||T1||/||T2|| : 5.8188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.693429 |
| 3 2 | 1 2 | 79 | | 0.693430 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.050503 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.044868 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.044868 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.050503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197110
Printed all double excitations greater than 0.033874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2751 %
Double Excitation Contribution : 2.7249 %
||T1||/||T2|| : 5.9748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.693374 |
| 3 2 | 1 2 | 79 | | -0.693370 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.042255 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.042256 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.042256 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.042256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197256
Printed all double excitations greater than 0.033015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6259 %
Double Excitation Contribution : 2.3741 %
||T1||/||T2|| : 6.4125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.693358 |
| 3 2 | 2 2 | 80 | | -0.693334 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.007351 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.007351 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009852 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.009210 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009853 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.009211 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.007136 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.009052 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.012016 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.025199 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.011944 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.025199 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.011945 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.008581 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | -0.009108 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.016203 |
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.006431 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.015554 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.016203 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | -0.006431 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.015554 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.025200 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.016205 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.011945 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | 0.006432 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.015554 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.007137 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.008582 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.009052 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | 0.009108 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.012016 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.025200 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.016205 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.011945 |
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.006432 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.015555 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.007571 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.012914 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.007808 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.007806 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.007571 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.007571 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.007570 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.012914 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | -0.007806 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.012915 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.012915 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | 0.007807 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.008719 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.008499 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.009707 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.008531 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.006571 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.008719 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | 0.006981 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.010041 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.011388 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.016787 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.010950 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.008395 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.012898 |
| 4 1 1 1 | 9 6 1 5 | 9 178 | 75757 | 0.007359 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.011739 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.013135 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.007624 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.009707 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.022582 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.011275 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.011165 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.012897 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.008178 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008277 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008327 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | 0.007562 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.013134 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.007624 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.009707 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.008719 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.007061 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.012722 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.013134 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.007743 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.007624 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.013900 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009479 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.012897 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.011142 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.009631 |
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.007470 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.012898 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.008499 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.009708 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.008532 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.006571 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.008719 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | -0.006981 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.011275 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.011166 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.012898 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.008179 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.010041 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.011388 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.011143 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.009631 |
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.007471 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.012898 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.012898 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.011739 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.013900 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008278 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008327 |
| 3 3 2 3 | 10 13 1 1 | 65 274 | 89925 | -0.007359 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.007062 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.012722 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.013134 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.007744 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.007625 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009479 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.012898 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.022581 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.016788 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.010950 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.008396 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | -0.007562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197612
Printed all double excitations greater than 0.006163
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 189863
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5110453001 13.9062500092
2 0.5278537226 14.3636304529
3 0.5443866353 14.8135138926
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.776298549003400
@@ 4 2 -459.759490126464186
@@ 4 3 -459.742957213759325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2317 %
Double Excitation Contribution (+/-): 0.1915 % / 0.5768 %
||T1||/||T2|| : 11.3650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.698206 |
| 3 2 | 1 2 | 79 | | 0.698207 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.019568 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.019568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199230
Printed all double excitations greater than 0.017530
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1206 %
Double Excitation Contribution (+/-): 0.1996 % / 0.6798 %
||T1||/||T2|| : 10.6166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.700356 |
| 3 2 | 1 2 | 79 | | -0.700356 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024231 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018755
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4365 %
Double Excitation Contribution (+/-): 0.1292 % / 0.4343 %
||T1||/||T2|| : 13.2833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.694693 |
| 3 2 | 2 2 | 80 | | 0.694652 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003648 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003648 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.004851 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.004505 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.004851 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.004506 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.003378 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004214 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.006846 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004225 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004664 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.011756 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.005776 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.004934 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.003938 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | 0.003116 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.003940 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.006956 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.003074 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.007027 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004664 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.011755 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.003941 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.006958 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.005777 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.003074 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.007027 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.003378 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004214 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.006846 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.004935 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.003938 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004226 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | 0.003116 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | (-) 28264 | 0.003326 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005111 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003683 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004939 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003682 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.003988 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.003118 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.003985 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.003987 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.006308 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.003855 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004939 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006518 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.006308 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | (-) 41914 | -0.003326 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004863 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | (+) 42532 | 0.003735 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.003855 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005111 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.004068 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.006093 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.003484 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.004765 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.004201 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | 0.003841 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.003181 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (+) 74165 | -0.003224 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.004304 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.003454 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.003862 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.004792 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.003553 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.005482 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006594 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005433 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.004177 |
| 4 1 1 1 | 9 6 1 5 | 9 178 | (-) 75757 | 0.003362 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004516 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.011241 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.004041 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.005177 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004391 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003452 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004018 |
| 3 1 2 1 | 15 1 1 5 | 70 173 | (+) 75083 | -0.003192 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (+) 75692 | -0.003199 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004091 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | 0.003717 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005876 |
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003503 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.003420 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.006216 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.005730 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.006484 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.003784 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.003786 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.006651 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004234 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.003958 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.004600 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.006375 |
| 2 1 3 1 | 18 38 2 4 | 142 167 | (+) 74273 | 0.003140 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005102 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | (-) 75142 | -0.003869 |
| 2 1 3 1 | 8 1 2 5 | 132 173 | (-) 75145 | 0.003021 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.004071 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.006096 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.003485 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.004767 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.004202 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | 0.003841 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.003181 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (+) 88287 | 0.003224 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.004304 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.003454 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.004041 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.005177 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004391 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.003863 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.004792 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.003553 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.005482 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005103 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | (-) 89310 | -0.003869 |
| 4 3 1 3 | 8 9 4 1 | 41 270 | (-) 89313 | 0.003022 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (+) 89879 | -0.003140 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004516 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005878 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.006655 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003452 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004018 |
| 3 3 2 3 | 2 8 2 1 | 80 269 | (+) 89205 | -0.003192 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (+) 89814 | -0.003199 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004091 |
| 3 3 2 3 | 10 13 1 1 | 65 274 | (-) 89925 | 0.003362 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.003420 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.006215 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.005730 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.006484 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.003784 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.003786 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.004600 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.006375 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.011246 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004235 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006595 |
| 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.003958 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003502 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005433 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.004178 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | 0.003717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199436
Printed all double excitations greater than 0.003003
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 307
Number of t2 amplitudes : 108108
Total number of amplitudes in ccsd : 108415
Iter. 1: Coupled cluster RSTAR energy : -460.2873438490848343
Iter. 1: Coupled cluster CCSD energy : -460.2967299727820318
Iter. 2: Coupled cluster CCSD energy : -460.3009252054051785
Iter. 3: Coupled cluster CCSD energy : -460.3008606452531239
Iter. 4: Coupled cluster CCSD energy : -460.3008354254588994
Iter. 5: Coupled cluster CCSD energy : -460.3008423353175544
Iter. 6: Coupled cluster CCSD energy : -460.3008418472476819
Iter. 7: Coupled cluster CCSD energy : -460.3008417972126836
Iter. 8: Coupled cluster CCSD energy : -460.3008418568246043
Iter. 9: Coupled cluster CCSD energy : -460.3008418486400615
CCSD energy converged to within 0.10D-07 is -460.300841848640
Final 2-norm of the CC vector function: 4.47757625D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.9280491002
Total RSTAR energy: -460.2873438491
Total CCSD energy: -460.3008418486
+--------------------------------------------+
! 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: 108415
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 0.5200378082 14.1509486015
2 0.5513524816 15.0030642126
3 0.5669842977 15.4284275645
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.780804040483474
@@ 1 2 -459.749489367016622
@@ 1 3 -459.733857550986727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8134 %
Double Excitation Contribution : 3.1866 %
||T1||/||T2|| : 5.5120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.692091 |
| 3 3 | 1 2 | 285 | | -0.692091 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.053653 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.053653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196788
Printed all double excitations greater than 0.035702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9888 %
Double Excitation Contribution : 5.0112 %
||T1||/||T2|| : 4.3538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.929991 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.051499 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.056334 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.056334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9348
Printed all single excitations greater than 0.194924
Printed all double excitations greater than 0.044771
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7945 %
Double Excitation Contribution : 4.2055 %
||T1||/||T2|| : 4.7727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 174 | | 0.300008 |
| 2 2 | 1 2 | 239 | | 0.637441 |
| 3 3 | 1 2 | 285 | | 0.637441 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.049822 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | -0.071760 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.049822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.195749
Printed all double excitations greater than 0.041015
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216523
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 0.4885848447 13.2950699289
2 0.5079566173 13.8222026755
3 0.5090122970 13.8509291820
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.812257003919342
@@ 1 2 -459.792885231333912
@@ 1 3 -459.791829551613830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2832 %
Double Excitation Contribution (+/-): 0.2707 % / 0.4461 %
||T1||/||T2|| : 11.7693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.667547 |
| 3 3 | 1 2 | 285 | | 0.667547 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.031827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.199282
Printed all double excitations greater than 0.016932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2520 %
Double Excitation Contribution (+/-): 0.1874 % / 0.5606 %
||T1||/||T2|| : 11.5191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 2 | 240 | | 0.653329 |
| 3 3 | 2 2 | 286 | | 0.653329 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.005769 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.005411 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004158 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.005723 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004103 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.009500 |
| 2 1 2 1 | 2 5 2 4 | 240 134 | (+) 28814 | -0.004576 |
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.004725 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.003566 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003532 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.004799 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.005491 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005030 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.005672 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003824 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005317 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.004343 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.006406 |
| 2 1 2 1 | 7 4 2 5 | 245 176 | (-) 30066 | 0.004470 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.003808 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | 0.003979 |
| 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | -0.003481 |
| 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | -0.003878 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.005769 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.005411 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004158 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.005723 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004103 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.009500 |
| 3 1 3 1 | 2 5 2 4 | 286 134 | (+) 40889 | 0.004576 |
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.004725 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.003566 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003532 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.004799 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.005491 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005030 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.005672 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003824 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005317 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.004343 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.006406 |
| 3 1 3 1 | 7 4 2 5 | 291 176 | (-) 42371 | 0.004470 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.003808 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | 0.003979 |
| 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | -0.003481 |
| 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | -0.003878 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.012804 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.005867 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.007646 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.006116 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.008148 |
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004413 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.006116 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.008148 |
| 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | -0.004351 |
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.007331 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.004183 |
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.004982 |
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.007331 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.004183 |
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | -0.003519 |
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004413 |
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | -0.003519 |
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.004982 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.012804 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.005867 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003959 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.004729 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.004852 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.003536 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.004856 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.005536 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.004244 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.013763 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.007000 |
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.003593 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.008690 |
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | -0.003924 |
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | -0.004251 |
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.008728 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004576 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.013763 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.007000 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.008690 |
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.004251 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.008728 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.003555 |
| 1 1 2 2 | 11 5 2 2 | 169 163 | (-) 61637 | -0.003811 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.003555 |
| 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | -0.010735 |
| 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003646 |
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.010735 |
| 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | 0.003646 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003811 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003959 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.004729 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.004852 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.003536 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004576 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.013763 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.007000 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.008690 |
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.004251 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.008728 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.004856 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.005536 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.004244 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.013763 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.007000 |
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.003593 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.008690 |
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | -0.003924 |
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | 0.004251 |
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.008728 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003811 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.003555 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.003555 |
| 1 1 3 3 | 11 5 2 2 | 191 185 | (-) 90584 | -0.003811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9264
Printed all single excitations greater than 0.199251
Printed all double excitations greater than 0.003459
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0569 %
Double Excitation Contribution (+/-): 0.1744 % / 0.7688 %
||T1||/||T2|| : 10.2484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.697205 |
| 3 3 | 1 2 | 285 | | -0.697205 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.040065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199055
Printed all double excitations greater than 0.019423
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
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 0.3734408809 10.1618432906
2 0.4420183270 12.0279305245
3 0.4922151333 13.3938551069
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.927400967713368
@@ 2 2 -459.858823521614738
@@ 2 3 -459.808626715312926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2924 %
Double Excitation Contribution : 3.7076 %
||T1||/||T2|| : 5.0963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.961295 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.078311 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.056466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.196257
Printed all double excitations greater than 0.038510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4445 %
Double Excitation Contribution : 3.5555 %
||T1||/||T2|| : 5.2082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.696555 |
| 1 2 | 3 2 | 161 | | 0.623506 |
| 1 2 | 4 2 | 162 | | 0.220434 |
+-----------------------------------------------------------------------------+
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.045081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.196412
Printed all double excitations greater than 0.037712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1163 %
Double Excitation Contribution : 3.8837 %
||T1||/||T2|| : 4.9748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | -0.664759 |
| 1 2 | 3 2 | 161 | | 0.695147 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.043785 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.057100 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.042587 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.055719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.196078
Printed all double excitations greater than 0.039414
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
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 0.3631663527 9.8822591559
2 0.4057875630 11.0420412838
3 0.4831330670 13.1467195103
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.937675495924509
@@ 2 2 -459.895054285663889
@@ 2 3 -459.817708781653835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9339 %
Double Excitation Contribution (+/-): 0.2349 % / 0.8311 %
||T1||/||T2|| : 9.6333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.957600 |
| 1 2 | 4 2 | 162 | | 0.219288 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.033035 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.021210 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.028288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198931
Printed all double excitations greater than 0.020650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1942 %
Double Excitation Contribution (+/-): 0.1480 % / 0.6578 %
||T1||/||T2|| : 11.0947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.585785 |
| 1 2 | 3 2 | 161 | | 0.720084 |
| 1 2 | 4 2 | 162 | | 0.268958 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004255 |
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | 0.005043 |
| 2 1 1 1 | 2 1 2 4 | 25 130 | (+) 28792 | -0.003658 |
| 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | -0.005405 |
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | -0.005334 |
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.003752 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | -0.003892 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.007779 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.004639 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.009217 |
| 1 1 2 1 | 25 43 1 3 | 140 129 | (-) 28684 | -0.003727 |
| 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.006890 |
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.008094 |
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | -0.005010 |
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.006005 |
| 4 1 3 1 | 10 4 1 4 | 211 133 | (-) 29647 | -0.003655 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | -0.005166 |
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | -0.006081 |
| 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | -0.004157 |
| 2 2 1 2 | 22 5 5 1 | 114 220 | (-) 48951 | 0.003926 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.008802 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.012132 |
| 2 2 1 2 | 17 6 2 1 | 40 221 | (+) 49100 | -0.003612 |
| 2 2 1 2 | 17 6 2 1 | 40 221 | (-) 49100 | 0.003699 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.004638 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.006324 |
| 2 2 1 2 | 20 6 2 1 | 43 221 | (-) 49103 | 0.004311 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.004189 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.006495 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.005479 |
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | -0.004738 |
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.007200 |
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.003869 |
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.005866 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.014581 |
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.008880 |
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.005646 |
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005348 |
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | 0.005293 |
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.003797 |
| 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | -0.003706 |
| 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | 0.004745 |
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.003658 |
| 2 2 1 2 | 23 10 3 1 | 69 225 | (+) 50021 | 0.004121 |
| 2 2 1 2 | 3 10 4 1 | 72 225 | (+) 50024 | 0.003613 |
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | -0.005185 |
| 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | -0.005274 |
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.006195 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006087 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.006631 |
| 2 2 1 2 | 23 15 3 1 | 69 230 | (-) 51136 | -0.004010 |
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.005919 |
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.006755 |
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.003732 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.005156 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.003607 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.005004 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | -0.006628 |
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.005313 |
| 1 2 2 2 | 39 5 1 1 | 154 220 | (-) 48991 | -0.004782 |
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.007419 |
| 1 2 2 2 | 3 5 2 1 | 161 220 | (-) 48998 | 0.004208 |
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.005937 |
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.007597 |
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.004970 |
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | 0.005218 |
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.003778 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.005725 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.011836 |
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004787 |
| 1 2 2 2 | 9 7 1 1 | 124 222 | (-) 49407 | 0.003655 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.006812 |
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005348 |
| 1 2 2 2 | 4 8 2 1 | 162 223 | (-) 49668 | 0.003867 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.004538 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.009810 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.005311 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.012267 |
| 1 2 2 2 | 23 9 1 1 | 138 224 | (-) 49867 | 0.004358 |
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006291 |
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.006469 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.008974 |
| 1 2 2 2 | 24 9 2 1 | 182 224 | (-) 49911 | 0.004265 |
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | 0.005483 |
| 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | -0.004705 |
| 1 2 2 2 | 9 12 1 1 | 124 227 | (-) 50522 | -0.004649 |
| 1 2 2 2 | 38 16 1 1 | 153 231 | (-) 51443 | -0.003960 |
| 1 2 2 2 | 39 16 1 1 | 154 231 | (-) 51444 | -0.003716 |
| 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | 0.004322 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.016333 |
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.006767 |
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.007103 |
| 4 2 3 2 | 8 5 2 1 | 220 220 | (-) 49057 | -0.004311 |
| 4 2 3 2 | 9 5 2 1 | 221 220 | (-) 49058 | 0.004297 |
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.003735 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.005406 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.003660 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | -0.005575 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | 0.003958 |
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | 0.005083 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.004538 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.009810 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.005311 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.012267 |
| 2 3 1 3 | 9 9 5 2 | 101 293 | (-) 65217 | -0.004358 |
| 2 3 1 3 | 3 11 1 2 | 3 295 | (-) 65565 | 0.003960 |
| 2 3 1 3 | 4 11 1 2 | 4 295 | (-) 65566 | 0.003716 |
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.006469 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.008974 |
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.005919 |
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.006755 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.003658 |
| 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | 0.004600 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (+) 65325 | -0.004121 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.006190 |
| 4 3 3 3 | 11 9 1 2 | 212 293 | (+) 65328 | 0.003613 |
| 4 3 3 3 | 1 9 2 2 | 213 293 | (-) 65329 | -0.004219 |
| 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | -0.004157 |
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.004970 |
| 3 3 2 1 | 12 22 2 3 | 90 68 | (-) 78400 | -0.004265 |
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006291 |
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.003778 |
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | -0.004738 |
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.005166 |
| 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | 0.004598 |
| 4 4 1 2 | 11 2 2 2 | 22 128 | (-) 87152 | -0.004311 |
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005348 |
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | 0.005403 |
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | -0.005435 |
| 3 4 2 2 | 11 8 2 1 | 89 123 | (-) 86484 | -0.003915 |
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.006043 |
| 3 4 2 2 | 23 3 2 2 | 101 129 | (-) 87378 | 0.004201 |
| 2 4 3 2 | 3 6 1 1 | 104 121 | (-) 86205 | -0.003733 |
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | 0.005725 |
| 2 1 3 3 | 13 17 2 2 | 137 197 | (-) 97410 | -0.004311 |
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.199193
Printed all double excitations greater than 0.003591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9268 %
Double Excitation Contribution (+/-): 0.2192 % / 0.8540 %
||T1||/||T2|| : 9.6010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.765436 |
| 1 2 | 3 2 | 161 | | -0.602353 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.024468 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.029643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198924
Printed all double excitations greater than 0.020719
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
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 0.3734408809 10.1618432906
2 0.4420183270 12.0279305245
3 0.4922151333 13.3938551069
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.927400967713709
@@ 3 2 -459.858823521615079
@@ 3 3 -459.808626715313096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2924 %
Double Excitation Contribution : 3.7076 %
||T1||/||T2|| : 5.0963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.961295 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.078311 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.056466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.196257
Printed all double excitations greater than 0.038510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4445 %
Double Excitation Contribution : 3.5555 %
||T1||/||T2|| : 5.2082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.696555 |
| 1 3 | 3 2 | 183 | | 0.623506 |
| 1 3 | 4 2 | 184 | | 0.220434 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.045081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.196412
Printed all double excitations greater than 0.037712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1163 %
Double Excitation Contribution : 3.8837 %
||T1||/||T2|| : 4.9748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | -0.664759 |
| 1 3 | 3 2 | 183 | | 0.695147 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.043785 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.055719 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.042587 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.057100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.196078
Printed all double excitations greater than 0.039414
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
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 0.3631663527 9.8822591559
2 0.4057875630 11.0420412838
3 0.4831330670 13.1467195103
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.937675495924850
@@ 3 2 -459.895054285664287
@@ 3 3 -459.817708781654062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9339 %
Double Excitation Contribution (+/-): 0.2349 % / 0.8311 %
||T1||/||T2|| : 9.6333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.957600 |
| 1 3 | 4 2 | 184 | | 0.219288 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.033035 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.028288 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.021210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198931
Printed all double excitations greater than 0.020650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1942 %
Double Excitation Contribution (+/-): 0.1480 % / 0.6578 %
||T1||/||T2|| : 11.0947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.585785 |
| 1 3 | 3 2 | 183 | | 0.720084 |
| 1 3 | 4 2 | 184 | | 0.268958 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004255 |
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | 0.005043 |
| 3 1 1 1 | 2 1 4 4 | 71 130 | (+) 28838 | -0.003658 |
| 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | -0.005405 |
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | -0.005334 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.004538 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.009810 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.005311 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.012267 |
| 3 1 1 1 | 13 3 1 5 | 13 175 | (-) 38815 | -0.004358 |
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.006469 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.008974 |
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.005919 |
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.006755 |
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.003752 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | -0.003892 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.007779 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.004639 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.009217 |
| 1 1 3 1 | 3 43 1 3 | 140 129 | (-) 28684 | -0.003727 |
| 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.006890 |
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.008094 |
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | -0.005010 |
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.006005 |
| 1 1 3 1 | 31 4 2 4 | 211 133 | (-) 29647 | -0.003655 |
| 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | 0.004600 |
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.006190 |
| 1 1 3 1 | 34 3 1 5 | 171 175 | (-) 38973 | -0.004219 |
| 1 1 3 1 | 1 4 1 5 | 138 176 | (-) 39163 | 0.003960 |
| 1 1 3 1 | 2 4 1 5 | 139 176 | (-) 39164 | 0.003716 |
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.003732 |
| 3 2 1 2 | 2 13 1 2 | 2 251 | (-) 55752 | 0.004208 |
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.012132 |
| 3 2 1 2 | 12 13 3 2 | 58 251 | (-) 55808 | 0.003699 |
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.006324 |
| 3 2 1 2 | 15 13 3 2 | 61 251 | (-) 55811 | 0.004311 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.016333 |
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.006767 |
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.007103 |
| 3 2 1 2 | 15 13 5 2 | 107 251 | (-) 55857 | -0.004311 |
| 3 2 1 2 | 16 13 5 2 | 108 251 | (-) 55858 | 0.004297 |
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.005937 |
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.007597 |
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.004970 |
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | 0.005218 |
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.003778 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.004189 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.006495 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.005479 |
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | 0.004738 |
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.007200 |
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.003869 |
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.005866 |
| 3 2 1 2 | 3 16 3 2 | 49 254 | (-) 56468 | 0.003867 |
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.006469 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.008974 |
| 3 2 1 2 | 23 17 1 2 | 23 255 | (-) 56665 | 0.004265 |
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.003735 |
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | -0.005185 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.005406 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.003660 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | -0.005575 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | 0.003958 |
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | 0.005083 |
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.006631 |
| 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | -0.004745 |
| 4 2 2 2 | 7 22 2 2 | 133 260 | (-) 57890 | -0.004010 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.005156 |
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.005004 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | -0.005166 |
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | -0.006081 |
| 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | 0.004157 |
| 1 2 3 2 | 41 12 1 2 | 178 250 | (-) 55705 | 0.003926 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | -0.006628 |
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.005313 |
| 1 2 3 2 | 38 12 2 2 | 218 250 | (-) 55745 | -0.004782 |
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.007419 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.011836 |
| 1 2 3 2 | 5 14 1 2 | 142 252 | (-) 56115 | 0.003655 |
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.006812 |
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005348 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.014581 |
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.008880 |
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.005646 |
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005348 |
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | 0.005293 |
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.003797 |
| 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | -0.003706 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.004538 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.009810 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.005311 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.012267 |
| 1 2 3 2 | 22 16 2 2 | 202 254 | (-) 56621 | -0.004358 |
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006291 |
| 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | -0.004705 |
| 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | -0.005274 |
| 1 2 3 2 | 8 19 2 2 | 188 257 | (-) 57276 | -0.004649 |
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.006195 |
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.005919 |
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.006755 |
| 1 2 3 2 | 37 23 2 2 | 217 261 | (-) 58197 | 0.003960 |
| 1 2 3 2 | 38 23 2 2 | 218 261 | (-) 58198 | 0.003716 |
| 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | 0.004322 |
| 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | -0.004157 |
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.004970 |
| 4 2 1 1 | 7 23 3 3 | 29 69 | (-) 78486 | -0.004265 |
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006291 |
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.003778 |
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | -0.004738 |
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005348 |
| 4 1 1 2 | 9 13 5 1 | 53 128 | (+) 87183 | -0.003613 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.008802 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.005725 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.003658 |
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | -0.005435 |
| 4 1 1 2 | 11 34 1 2 | 11 192 | (-) 96549 | -0.003733 |
| 4 1 1 2 | 1 35 4 2 | 34 193 | (+) 96719 | 0.003612 |
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004787 |
| 4 1 1 2 | 2 35 4 2 | 35 193 | (-) 96720 | -0.003915 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (+) 96722 | 0.004121 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.006043 |
| 4 1 1 2 | 3 41 5 2 | 47 199 | (-) 97614 | -0.004201 |
| 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | 0.004598 |
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.003658 |
| 2 1 3 2 | 18 8 1 1 | 119 123 | (+) 86514 | 0.004121 |
| 2 1 3 2 | 23 12 2 1 | 147 127 | (-) 87130 | -0.004311 |
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.003607 |
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.005166 |
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | -0.005483 |
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006087 |
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | 0.005725 |
| 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.004638 |
| 2 1 3 2 | 14 39 1 2 | 115 197 | (-) 97388 | -0.004311 |
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005348 |
| 2 1 3 2 | 17 39 1 2 | 118 197 | (+) 97391 | 0.003613 |
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | 0.005403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.199193
Printed all double excitations greater than 0.003591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9268 %
Double Excitation Contribution (+/-): 0.2192 % / 0.8540 %
||T1||/||T2|| : 9.6010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.765436 |
| 1 3 | 3 2 | 183 | | -0.602353 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.024468 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.029643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198924
Printed all double excitations greater than 0.020719
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 95005
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 0.5200380330 14.1509547209
2 0.5237378412 14.2516316233
3 0.5653381932 15.3836347827
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.780803815597494
@@ 4 2 -459.777104007400055
@@ 4 3 -459.735503655478112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1800 %
Double Excitation Contribution : 3.8200 %
||T1||/||T2|| : 5.0177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.689823 |
| 3 2 | 1 2 | 79 | | 0.689823 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.058094 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.048859 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.048859 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.058094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196143
Printed all double excitations greater than 0.039090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3771 %
Double Excitation Contribution : 3.6229 %
||T1||/||T2|| : 5.1578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.689801 |
| 3 2 | 1 2 | 79 | | -0.689801 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.046050 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.046050 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.046050 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.046050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196344
Printed all double excitations greater than 0.038068
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4363 %
Double Excitation Contribution : 3.5637 %
||T1||/||T2|| : 5.2020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.688744 |
| 3 2 | 2 2 | 80 | | -0.688722 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009071 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010554 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009072 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010554 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.008681 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.010793 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.015892 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.030032 |
| 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | 0.007701 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.015449 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.030032 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.015449 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.011244 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | -0.011306 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | -0.007883 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.021292 |
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | -0.008513 |
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.008812 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.018836 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.021292 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | -0.008812 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.018837 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.030033 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.021292 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.015449 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | 0.008812 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.018836 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.008682 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.011244 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.010793 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | 0.011307 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.015893 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.007883 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.030033 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.021292 |
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | 0.008513 |
| 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | -0.007702 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.015449 |
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.008812 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.018837 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.011189 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.014805 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.007776 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.007776 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.011189 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.011189 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.011189 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.014805 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | -0.007776 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.014806 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.014806 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | 0.007776 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.011538 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.010963 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.015872 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.011268 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.011538 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | 0.008608 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.010458 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.012825 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.018495 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.011079 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.008733 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018167 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.013245 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.019029 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011515 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.015873 |
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.009478 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.030335 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.015383 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.013479 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018167 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.012049 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.007919 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008932 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | 0.008360 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.019029 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011515 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.015872 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.011538 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.008714 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | -0.007778 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.016758 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.019029 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.009579 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.011515 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.014760 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009498 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018167 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.010025 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.008008 |
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.007634 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018167 |
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.009478 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.010963 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.015873 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.011268 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.011539 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | -0.008608 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.015384 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.013480 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018167 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.012049 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.010459 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.012826 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.010026 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.008009 |
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.007634 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018167 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018167 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.013246 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.014760 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.007920 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008932 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.008714 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | 0.007778 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.016759 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.019029 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.009579 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.011516 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009498 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018167 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.030336 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.018496 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.011079 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.008733 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | -0.008361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196404
Printed all double excitations greater than 0.007551
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 189863
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 0.5090128472 13.8509441524
2 0.5243355997 14.2678974597
3 0.5402340209 14.7005155058
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.791829001461679
@@ 4 2 -459.776506248892304
@@ 4 3 -459.760607827745673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0569 %
Double Excitation Contribution (+/-): 0.1744 % / 0.7687 %
||T1||/||T2|| : 10.2486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.697203 |
| 3 2 | 1 2 | 79 | | 0.697203 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.021889 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.021889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199055
Printed all double excitations greater than 0.019423
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8794 %
Double Excitation Contribution (+/-): 0.1861 % / 0.9345 %
||T1||/||T2|| : 9.3934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.699347 |
| 3 2 | 1 2 | 79 | | -0.699347 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.027946 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.027946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198876
Printed all double excitations greater than 0.021172
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2197 %
Double Excitation Contribution (+/-): 0.1294 % / 0.6509 %
||T1||/||T2|| : 11.2763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.693778 |
| 3 2 | 2 2 | 80 | | 0.693778 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003790 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003790 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005001 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005408 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005001 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005408 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004225 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004817 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.003991 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.007383 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005105 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004343 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.015090 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007815 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.005267 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.004343 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004156 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.009988 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.004382 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.008991 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004343 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.015090 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004156 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.009988 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007815 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.004382 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.008991 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004225 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004817 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.003991 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.007383 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.005267 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.004343 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005105 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005565 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003716 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005112 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003716 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.006012 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.004298 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.004118 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.006012 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.007574 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.004170 |
| 1 1 3 2 | 33 27 1 2 | 170 185 | (-) 41202 | -0.003576 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005112 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006309 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.007574 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005209 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | (+) 42532 | 0.003932 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.004170 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005565 |
| 1 1 3 2 | 26 34 1 2 | 163 192 | (-) 42756 | -0.003576 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.005363 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.006222 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.003681 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.008182 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.005653 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | 0.003604 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.005920 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.004341 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.003625 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.005275 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.003648 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.006510 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006855 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005687 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.004527 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004774 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.015003 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005291 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006322 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005947 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.004040 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003675 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004127 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004723 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | 0.004369 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.004920 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.004402 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.003895 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.008502 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.005814 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.009842 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004860 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.005803 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.007598 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004477 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (-) 74269 | 0.003552 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.004834 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009258 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004996 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003778 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.005363 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.006222 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.003681 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.008182 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.005653 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | 0.003604 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.005920 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.004341 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005291 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006322 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005947 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.004040 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.003625 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.005275 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.003648 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.006510 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004996 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003778 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004774 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.004920 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.007598 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003675 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004127 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004723 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.004402 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.003895 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.008502 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.005814 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.009842 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004860 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.005803 |
| 2 3 3 3 | 1 2 1 1 | 102 263 | (-) 88345 | 0.003552 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.004834 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009258 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.015003 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004477 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006855 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005687 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.004527 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | 0.004369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199218
Printed all double excitations greater than 0.003533
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 307
Number of t2 amplitudes : 108108
Total number of amplitudes in ccsd : 108415
Iter. 1: Coupled cluster RSTAR energy : -460.3008418486400615
Iter. 1: Coupled cluster CC3 energy : -460.3109446635661470
Iter. 2: Coupled cluster CC3 energy : -460.3113114748331327
Iter. 3: Coupled cluster CC3 energy : -460.3114554528668805
Iter. 4: Coupled cluster CC3 energy : -460.3114574789914855
Iter. 5: Coupled cluster CC3 energy : -460.3114537513795881
Iter. 6: Coupled cluster CC3 energy : -460.3114542463399630
Iter. 7: Coupled cluster CC3 energy : -460.3114543135376948
Iter. 8: Coupled cluster CC3 energy : -460.3114543076407017
CC3 energy converged to within 0.10D-07 is -460.311454307641
Final 2-norm of the CC vector function: 6.74783940D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.9280491002
Total RSTAR energy: -460.3008418486
Total CC3 energy: -460.3114543076
+--------------------------------------------+
! 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: 108415
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= 0.566984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5177674168 14.0891681103
2 0.5479870507 14.9114861787
3 0.5631158547 15.3231618775
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.793686890826677
@@ 1 2 -459.763467256939634
@@ 1 3 -459.748338452922667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2119 %
Double Excitation Contribution : 3.7881 %
||T1||/||T2|| : 5.0397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.689969 |
| 3 3 | 1 2 | 285 | | -0.689969 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.060311 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.060311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.196175
Printed all double excitations greater than 0.038926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5413 %
Double Excitation Contribution : 6.4587 %
||T1||/||T2|| : 3.8057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.925621 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.060115 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.068987 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.052319 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.068987 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.052319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9356
Printed all single excitations greater than 0.193434
Printed all double excitations greater than 0.050828
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7155 %
Double Excitation Contribution : 5.2845 %
||T1||/||T2|| : 4.2336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 174 | | 0.285595 |
| 2 2 | 1 2 | 239 | | 0.640817 |
| 3 3 | 1 2 | 285 | | 0.640817 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.057368 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | -0.087635 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.057368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.194644
Printed all double excitations greater than 0.045976
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= 0.563116
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517769 14.089218
2 0.547988 14.911518
3 0.563121 15.323291
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.748333699971624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2119 %
Double Excitation Contribution : 3.7881 %
||T1||/||T2|| : 5.0397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.689969 |
| 3 3 | 1 2 | 285 | | -0.689969 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.060311 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.060311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.196175
Printed all double excitations greater than 0.038926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5417 %
Double Excitation Contribution : 6.4583 %
||T1||/||T2|| : 3.8058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.925607 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.060113 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.068984 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.052318 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.068984 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.052318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9356
Printed all single excitations greater than 0.193434
Printed all double excitations greater than 0.050826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7169 %
Double Excitation Contribution : 5.2831 %
||T1||/||T2|| : 4.2342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 174 | | 0.285600 |
| 2 2 | 1 2 | 239 | | 0.640813 |
| 3 3 | 1 2 | 285 | | 0.640813 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.057356 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | -0.087611 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.057356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.194645
Printed all double excitations greater than 0.045970
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= 0.547988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517791 14.089815
2 0.548012 14.912162
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.763442433912530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2159 %
Double Excitation Contribution : 3.7841 %
||T1||/||T2|| : 5.0425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.689984 |
| 3 3 | 1 2 | 285 | | -0.689984 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.060259 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.060259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.196179
Printed all double excitations greater than 0.038905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5517 %
Double Excitation Contribution : 6.4483 %
||T1||/||T2|| : 3.8089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.925665 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.060055 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.068881 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.052265 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.068881 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.052265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9356
Printed all single excitations greater than 0.193444
Printed all double excitations greater than 0.050787
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.517791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517829 14.090846
Converged root to diff. -0.000038 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.793625245651128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2228 %
Double Excitation Contribution : 3.7772 %
||T1||/||T2|| : 5.0472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.690009 |
| 3 3 | 1 2 | 285 | | -0.690009 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.060173 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.060173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.196186
Printed all double excitations greater than 0.038870
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216523
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= 0.509012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4877727649 13.2729721126
2 0.5073068581 13.8045218270
3 0.5075996588 13.8124893397
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.823681542750592
@@ 1 2 -459.804147449581194
@@ 1 3 -459.803854648869446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1470 %
Double Excitation Contribution (+/-): 0.3423 % / 0.5107 %
||T1||/||T2|| : 10.7810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.668319 |
| 3 3 | 1 2 | 285 | | 0.668319 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.037775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.199145
Printed all double excitations greater than 0.018472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8551 %
Double Excitation Contribution (+/-): 0.2109 % / 0.9340 %
||T1||/||T2|| : 9.2920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.696626 |
| 3 3 | 1 2 | 285 | | -0.696626 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.047064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1352 %
Double Excitation Contribution (+/-): 0.2192 % / 0.6456 %
||T1||/||T2|| : 10.7067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 2 | 240 | | 0.652825 |
| 3 3 | 2 2 | 286 | | 0.652825 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.006540 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.006052 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004630 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.006423 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004336 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.010408 |
| 2 1 2 1 | 2 5 2 4 | 240 134 | (+) 28814 | -0.004919 |
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.005012 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.004594 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.004087 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.005391 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.004011 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.006371 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005616 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.006142 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.004052 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005492 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.004724 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.006931 |
| 2 1 2 1 | 7 4 2 5 | 245 176 | (-) 30066 | 0.004650 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.004254 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | 0.004407 |
| 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | -0.004140 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.006540 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.006052 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004630 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.006423 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004336 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.010408 |
| 3 1 3 1 | 2 5 2 4 | 286 134 | (+) 40889 | 0.004919 |
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.005012 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.004594 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.004087 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.005391 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.004011 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.006371 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005616 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.006142 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.004052 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005492 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.004724 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.006931 |
| 3 1 3 1 | 7 4 2 5 | 291 176 | (-) 42371 | 0.004650 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.004254 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | 0.004407 |
| 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | -0.004140 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.014382 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.006220 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.008589 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.007318 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.009495 |
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004639 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.007318 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.009495 |
| 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | -0.004890 |
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.008102 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.004529 |
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.005231 |
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.008102 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.004529 |
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004639 |
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.005231 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.014382 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.006220 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.004021 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.005009 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.004962 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.003757 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.005244 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.006082 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.004552 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.014827 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.007309 |
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.003742 |
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.003966 |
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.004108 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.009569 |
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | -0.004164 |
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | -0.004431 |
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.009051 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004919 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.014827 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.007309 |
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.003742 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.009569 |
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.004431 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.009051 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.004493 |
| 1 1 2 2 | 11 5 2 2 | 169 163 | (-) 61637 | -0.003922 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.004493 |
| 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | -0.011319 |
| 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003747 |
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.011319 |
| 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | 0.003747 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003922 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.004021 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.005009 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.004962 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.003757 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004919 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.014827 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.007309 |
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.003742 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.009569 |
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.004431 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.009051 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.005244 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.006082 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.004552 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.014827 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.007309 |
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.003742 |
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.003966 |
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.004108 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.009569 |
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | -0.004164 |
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | 0.004431 |
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.009051 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003922 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.004493 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.004493 |
| 1 1 3 3 | 11 5 2 2 | 191 185 | (-) 90584 | -0.003922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9261
Printed all single excitations greater than 0.199133
Printed all double excitations greater than 0.003720
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= 0.507600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.487772 13.272964
2 0.507306 13.804512
3 0.507600 13.812495
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.803854439198005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1470 %
Double Excitation Contribution (+/-): 0.3423 % / 0.5107 %
||T1||/||T2|| : 10.7810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.668320 |
| 3 3 | 1 2 | 285 | | 0.668320 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.037775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.199145
Printed all double excitations greater than 0.018472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8551 %
Double Excitation Contribution (+/-): 0.2109 % / 0.9340 %
||T1||/||T2|| : 9.2920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.696626 |
| 3 3 | 1 2 | 285 | | -0.696626 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.047064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1352 %
Double Excitation Contribution (+/-): 0.2192 % / 0.6456 %
||T1||/||T2|| : 10.7067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 2 | 240 | | 0.652825 |
| 3 3 | 2 2 | 286 | | 0.652825 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.006541 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.006052 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004630 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.006423 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004336 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.010408 |
| 2 1 2 1 | 2 5 2 4 | 240 134 | (+) 28814 | -0.004919 |
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.005012 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.004594 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.004087 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.005391 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.004011 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.006371 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005616 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.006142 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.004052 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005492 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.004724 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.006931 |
| 2 1 2 1 | 7 4 2 5 | 245 176 | (-) 30066 | 0.004650 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.004254 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | 0.004407 |
| 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | -0.004140 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.006541 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.006052 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004630 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.006423 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004336 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.010408 |
| 3 1 3 1 | 2 5 2 4 | 286 134 | (+) 40889 | 0.004919 |
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.005012 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.004594 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.004087 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.005391 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.004011 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.006371 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005616 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.006142 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.004052 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005492 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.004724 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.006931 |
| 3 1 3 1 | 7 4 2 5 | 291 176 | (-) 42371 | 0.004650 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.004254 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | 0.004407 |
| 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | -0.004140 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.014382 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.006220 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.008589 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.007318 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.009495 |
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004639 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.007318 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.009495 |
| 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | -0.004890 |
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.008102 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.004529 |
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.005231 |
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.008102 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.004529 |
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004639 |
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.005231 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.014382 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.006220 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.004021 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.005009 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.004962 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.003757 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.005244 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.006082 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.004552 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.014827 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.007309 |
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.003742 |
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.003966 |
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.004108 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.009569 |
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | -0.004164 |
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | -0.004431 |
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.009051 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004919 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.014827 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.007309 |
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.003742 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.009569 |
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.004431 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.009051 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.004493 |
| 1 1 2 2 | 11 5 2 2 | 169 163 | (-) 61637 | -0.003922 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.004493 |
| 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | -0.011319 |
| 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003747 |
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.011319 |
| 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | 0.003747 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003922 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.004021 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.005009 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.004962 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.003757 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004919 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.014827 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.007309 |
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.003742 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.009569 |
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.004431 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.009051 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.005244 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.006082 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.004552 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.014827 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.007309 |
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.003742 |
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.003966 |
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.004108 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.009569 |
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | -0.004164 |
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | 0.004431 |
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.009051 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003922 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.004493 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.004493 |
| 1 1 3 3 | 11 5 2 2 | 191 185 | (-) 90584 | -0.003922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9261
Printed all single excitations greater than 0.199133
Printed all double excitations greater than 0.003720
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= 0.507306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.487772 13.272962
2 0.507306 13.804509
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.804147904696549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1470 %
Double Excitation Contribution (+/-): 0.3423 % / 0.5107 %
||T1||/||T2|| : 10.7810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.668320 |
| 3 3 | 1 2 | 285 | | 0.668320 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.037775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.199145
Printed all double excitations greater than 0.018472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8551 %
Double Excitation Contribution (+/-): 0.2109 % / 0.9340 %
||T1||/||T2|| : 9.2920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.696626 |
| 3 3 | 1 2 | 285 | | -0.696626 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.047064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021400
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.487772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.487768 13.272853
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.823685931450939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1470 %
Double Excitation Contribution (+/-): 0.3423 % / 0.5107 %
||T1||/||T2|| : 10.7810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.668320 |
| 3 3 | 1 2 | 285 | | 0.668320 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.037775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.199145
Printed all double excitations greater than 0.018472
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
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= 0.492215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3708276840 10.0907345838
2 0.4403290390 11.9819626586
3 0.4896442592 13.3238980624
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.940626623684068
@@ 2 2 -459.871125268655476
@@ 2 3 -459.821810048472059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4316 %
Double Excitation Contribution : 4.5684 %
||T1||/||T2|| : 4.5705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.956851 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.090402 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.068628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.195378
Printed all double excitations greater than 0.042748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8857 %
Double Excitation Contribution : 4.1143 %
||T1||/||T2|| : 4.8276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.699318 |
| 1 2 | 3 2 | 161 | | 0.617896 |
| 1 2 | 4 2 | 162 | | 0.218094 |
+-----------------------------------------------------------------------------+
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.051709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.195842
Printed all double excitations greater than 0.040568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3082 %
Double Excitation Contribution : 4.6918 %
||T1||/||T2|| : 4.5071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | -0.657707 |
| 1 2 | 3 2 | 161 | | 0.695827 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.052085 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.064885 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.048689 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.062749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.195252
Printed all double excitations greater than 0.043321
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= 0.489644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.370829 10.090759
2 0.440331 11.982025
3 0.489646 13.323941
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.821808488119757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4316 %
Double Excitation Contribution : 4.5684 %
||T1||/||T2|| : 4.5705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.956851 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.090402 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.068628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.195378
Printed all double excitations greater than 0.042748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8857 %
Double Excitation Contribution : 4.1143 %
||T1||/||T2|| : 4.8276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.699322 |
| 1 2 | 3 2 | 161 | | 0.617892 |
| 1 2 | 4 2 | 162 | | 0.218093 |
+-----------------------------------------------------------------------------+
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.051709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.195842
Printed all double excitations greater than 0.040568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3082 %
Double Excitation Contribution : 4.6918 %
||T1||/||T2|| : 4.5071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | -0.657700 |
| 1 2 | 3 2 | 161 | | 0.695834 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.052085 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.064886 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.048689 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.062748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.195252
Printed all double excitations greater than 0.043321
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= 0.440331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.370883 10.092242
2 0.440391 11.983659
Converged root to diff. -0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.871062944525931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4504 %
Double Excitation Contribution : 4.5496 %
||T1||/||T2|| : 4.5804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.956952 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.090104 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.068322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.195397
Printed all double excitations greater than 0.042660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8953 %
Double Excitation Contribution : 4.1047 %
||T1||/||T2|| : 4.8335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.699385 |
| 1 2 | 3 2 | 161 | | 0.617910 |
| 1 2 | 4 2 | 162 | | 0.218053 |
+-----------------------------------------------------------------------------+
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.051576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.195852
Printed all double excitations greater than 0.040520
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.370883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.370956 10.094235
Converged root to diff. -0.000073 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.940497987331469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4742 %
Double Excitation Contribution : 4.5258 %
||T1||/||T2|| : 4.5930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.957077 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.089729 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.067933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.195422
Printed all double excitations greater than 0.042548
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
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= 0.483133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3611525108 9.8274597290
2 0.4051390325 11.0243938723
3 0.4810832024 13.0909398572
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.950301796870804
@@ 2 2 -459.906315275122211
@@ 2 3 -459.830371105250606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6695 %
Double Excitation Contribution (+/-): 0.3047 % / 1.0258 %
||T1||/||T2|| : 8.6115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.956970 |
| 1 2 | 4 2 | 162 | | 0.217301 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.038412 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.026365 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.034348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198665
Printed all double excitations greater than 0.023070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0645 %
Double Excitation Contribution (+/-): 0.1753 % / 0.7602 %
||T1||/||T2|| : 10.2905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.590827 |
| 1 2 | 3 2 | 161 | | 0.716695 |
| 1 2 | 4 2 | 162 | | 0.268056 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | -0.003995 |
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004700 |
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | 0.005604 |
| 2 1 1 1 | 2 1 2 4 | 25 130 | (+) 28792 | -0.003987 |
| 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | -0.005874 |
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | -0.005537 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | -0.004166 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.008378 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.004932 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.009825 |
| 1 1 2 1 | 25 43 1 3 | 140 129 | (-) 28684 | -0.003908 |
| 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.007644 |
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.008904 |
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | -0.005195 |
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.006162 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.004356 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | -0.005718 |
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | -0.006672 |
| 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | -0.004569 |
| 2 2 1 2 | 22 5 5 1 | 114 220 | (-) 48951 | 0.004153 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.010899 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.014624 |
| 2 2 1 2 | 17 6 2 1 | 40 221 | (+) 49100 | -0.004096 |
| 2 2 1 2 | 17 6 2 1 | 40 221 | (-) 49100 | 0.004141 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.005181 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.006958 |
| 2 2 1 2 | 20 6 2 1 | 43 221 | (-) 49103 | 0.004487 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.004948 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.007656 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.006248 |
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | -0.005295 |
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.007737 |
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.003945 |
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.006042 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.016458 |
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.009518 |
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.005988 |
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005497 |
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | 0.005437 |
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.004276 |
| 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | -0.003955 |
| 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | 0.005019 |
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.004146 |
| 2 2 1 2 | 23 10 3 1 | 69 225 | (+) 50021 | 0.004476 |
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | -0.005614 |
| 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | -0.005693 |
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.006516 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006565 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.007121 |
| 2 2 1 2 | 23 15 3 1 | 69 230 | (-) 51136 | -0.004204 |
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.006149 |
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.006968 |
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.004245 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.006045 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.004290 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.005992 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | -0.007874 |
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.006032 |
| 1 2 2 2 | 38 5 1 1 | 153 220 | (-) 48990 | -0.004030 |
| 1 2 2 2 | 39 5 1 1 | 154 220 | (-) 48991 | -0.005291 |
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.008077 |
| 1 2 2 2 | 3 5 2 1 | 161 220 | (-) 48998 | 0.004420 |
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.006460 |
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.008144 |
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.005371 |
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | 0.005439 |
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.003950 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006929 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.013832 |
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.005316 |
| 1 2 2 2 | 9 7 1 1 | 124 222 | (-) 49407 | 0.003928 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.007336 |
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005497 |
| 1 2 2 2 | 4 8 2 1 | 162 223 | (-) 49668 | 0.004117 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.004854 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.010592 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.005644 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.013072 |
| 1 2 2 2 | 23 9 1 1 | 138 224 | (-) 49867 | 0.004660 |
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006684 |
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.007198 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.009804 |
| 1 2 2 2 | 24 9 2 1 | 182 224 | (-) 49911 | 0.004727 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | 0.003883 |
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | 0.006071 |
| 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | -0.005153 |
| 1 2 2 2 | 9 12 1 1 | 124 227 | (-) 50522 | -0.005017 |
| 1 2 2 2 | 38 16 1 1 | 153 231 | (-) 51443 | -0.004123 |
| 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | 0.004519 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.018867 |
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.007420 |
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.007667 |
| 4 2 3 2 | 8 5 2 1 | 220 220 | (-) 49057 | -0.004487 |
| 4 2 3 2 | 9 5 2 1 | 221 220 | (-) 49058 | 0.004468 |
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.003910 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.005906 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.003949 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | -0.006037 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | 0.004306 |
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | 0.005413 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.004854 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.010592 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.005644 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.013072 |
| 2 3 1 3 | 9 9 5 2 | 101 293 | (-) 65217 | -0.004660 |
| 2 3 1 3 | 3 11 1 2 | 3 295 | (-) 65565 | 0.004123 |
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.007198 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.009804 |
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.006149 |
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.006968 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.004146 |
| 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | 0.005155 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (+) 65325 | -0.004476 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.006670 |
| 4 3 3 3 | 1 9 2 2 | 213 293 | (-) 65329 | -0.004412 |
| 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | -0.004569 |
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.005371 |
| 3 3 2 1 | 12 22 2 3 | 90 68 | (-) 78400 | -0.004727 |
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006684 |
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.003950 |
| 2 3 3 1 | 21 22 2 3 | 145 68 | (-) 78455 | -0.004030 |
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | -0.005295 |
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.005750 |
| 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | 0.004845 |
| 4 4 1 2 | 11 2 2 2 | 22 128 | (-) 87152 | -0.004487 |
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005497 |
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | 0.005586 |
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | -0.006039 |
| 3 4 2 2 | 11 8 2 1 | 89 123 | (-) 86484 | -0.004288 |
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.006496 |
| 3 4 2 2 | 23 3 2 2 | 101 129 | (-) 87378 | 0.004386 |
| 2 4 3 2 | 3 6 1 1 | 104 121 | (-) 86205 | -0.004049 |
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | 0.006176 |
| 2 1 3 3 | 13 17 2 2 | 137 197 | (-) 97410 | -0.004487 |
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199062
Printed all double excitations greater than 0.003869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6756 %
Double Excitation Contribution (+/-): 0.2805 % / 1.0439 %
||T1||/||T2|| : 8.6316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.762349 |
| 1 2 | 3 2 | 161 | | -0.604411 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.025178 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.029090 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.034096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198671
Printed all double excitations greater than 0.023017
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= 0.481083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361151 9.827411
2 0.405139 11.024401
3 0.481082 13.090907
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 -459.830372296505857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6695 %
Double Excitation Contribution (+/-): 0.3047 % / 1.0258 %
||T1||/||T2|| : 8.6115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.956971 |
| 1 2 | 4 2 | 162 | | 0.217299 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.038412 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.026365 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.034348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198665
Printed all double excitations greater than 0.023070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0645 %
Double Excitation Contribution (+/-): 0.1753 % / 0.7602 %
||T1||/||T2|| : 10.2905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.590830 |
| 1 2 | 3 2 | 161 | | 0.716693 |
| 1 2 | 4 2 | 162 | | 0.268057 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | -0.003995 |
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004700 |
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | 0.005604 |
| 2 1 1 1 | 2 1 2 4 | 25 130 | (+) 28792 | -0.003987 |
| 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | -0.005874 |
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | -0.005537 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | -0.004166 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.008378 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.004932 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.009825 |
| 1 1 2 1 | 25 43 1 3 | 140 129 | (-) 28684 | -0.003908 |
| 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.007644 |
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.008904 |
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | -0.005195 |
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.006162 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.004356 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | -0.005718 |
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | -0.006672 |
| 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | -0.004569 |
| 2 2 1 2 | 22 5 5 1 | 114 220 | (-) 48951 | 0.004153 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.010900 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.014624 |
| 2 2 1 2 | 17 6 2 1 | 40 221 | (+) 49100 | -0.004096 |
| 2 2 1 2 | 17 6 2 1 | 40 221 | (-) 49100 | 0.004141 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.005181 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.006958 |
| 2 2 1 2 | 20 6 2 1 | 43 221 | (-) 49103 | 0.004487 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.004948 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.007656 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.006248 |
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | -0.005295 |
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.007737 |
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.003945 |
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.006042 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.016458 |
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.009517 |
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.005988 |
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005497 |
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | 0.005437 |
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.004276 |
| 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | -0.003955 |
| 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | 0.005019 |
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.004146 |
| 2 2 1 2 | 23 10 3 1 | 69 225 | (+) 50021 | 0.004476 |
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | -0.005614 |
| 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | -0.005693 |
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.006516 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006565 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.007121 |
| 2 2 1 2 | 23 15 3 1 | 69 230 | (-) 51136 | -0.004204 |
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.006149 |
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.006968 |
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.004245 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.006045 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.004290 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.005992 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | -0.007874 |
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.006032 |
| 1 2 2 2 | 38 5 1 1 | 153 220 | (-) 48990 | -0.004030 |
| 1 2 2 2 | 39 5 1 1 | 154 220 | (-) 48991 | -0.005291 |
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.008077 |
| 1 2 2 2 | 3 5 2 1 | 161 220 | (-) 48998 | 0.004420 |
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.006460 |
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.008144 |
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.005371 |
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | 0.005439 |
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.003950 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006929 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.013832 |
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.005316 |
| 1 2 2 2 | 9 7 1 1 | 124 222 | (-) 49407 | 0.003928 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.007336 |
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005497 |
| 1 2 2 2 | 4 8 2 1 | 162 223 | (-) 49668 | 0.004117 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.004854 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.010592 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.005644 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.013072 |
| 1 2 2 2 | 23 9 1 1 | 138 224 | (-) 49867 | 0.004660 |
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006684 |
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.007198 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.009804 |
| 1 2 2 2 | 24 9 2 1 | 182 224 | (-) 49911 | 0.004727 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | 0.003883 |
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | 0.006071 |
| 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | -0.005153 |
| 1 2 2 2 | 9 12 1 1 | 124 227 | (-) 50522 | -0.005017 |
| 1 2 2 2 | 38 16 1 1 | 153 231 | (-) 51443 | -0.004123 |
| 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | 0.004519 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.018867 |
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.007420 |
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.007667 |
| 4 2 3 2 | 8 5 2 1 | 220 220 | (-) 49057 | -0.004487 |
| 4 2 3 2 | 9 5 2 1 | 221 220 | (-) 49058 | 0.004468 |
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.003910 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.005906 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.003949 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | -0.006037 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | 0.004306 |
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | 0.005413 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.004854 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.010592 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.005644 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.013072 |
| 2 3 1 3 | 9 9 5 2 | 101 293 | (-) 65217 | -0.004660 |
| 2 3 1 3 | 3 11 1 2 | 3 295 | (-) 65565 | 0.004123 |
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.007198 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.009804 |
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.006149 |
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.006968 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.004146 |
| 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | 0.005155 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (+) 65325 | -0.004476 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.006670 |
| 4 3 3 3 | 1 9 2 2 | 213 293 | (-) 65329 | -0.004412 |
| 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | -0.004569 |
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.005371 |
| 3 3 2 1 | 12 22 2 3 | 90 68 | (-) 78400 | -0.004727 |
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006684 |
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.003950 |
| 2 3 3 1 | 21 22 2 3 | 145 68 | (-) 78455 | -0.004030 |
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | -0.005295 |
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.005750 |
| 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | 0.004845 |
| 4 4 1 2 | 11 2 2 2 | 22 128 | (-) 87152 | -0.004487 |
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005497 |
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | 0.005586 |
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | -0.006039 |
| 3 4 2 2 | 11 8 2 1 | 89 123 | (-) 86484 | -0.004288 |
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.006496 |
| 3 4 2 2 | 23 3 2 2 | 101 129 | (-) 87378 | 0.004386 |
| 2 4 3 2 | 3 6 1 1 | 104 121 | (-) 86205 | -0.004049 |
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | 0.006176 |
| 2 1 3 3 | 13 17 2 2 | 137 197 | (-) 97410 | -0.004487 |
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199062
Printed all double excitations greater than 0.003869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6756 %
Double Excitation Contribution (+/-): 0.2805 % / 1.0439 %
||T1||/||T2|| : 8.6316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.762345 |
| 1 2 | 3 2 | 161 | | -0.604416 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.025178 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.029089 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.034096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198671
Printed all double excitations greater than 0.023017
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= 0.405139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361220 9.829293
2 0.405211 11.026340
Converged root to diff. -0.000071 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.906243770798483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6780 %
Double Excitation Contribution (+/-): 0.3024 % / 1.0196 %
||T1||/||T2|| : 8.6397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.957021 |
| 1 2 | 4 2 | 162 | | 0.217270 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.038217 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.026164 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.034124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198674
Printed all double excitations greater than 0.022995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0675 %
Double Excitation Contribution (+/-): 0.1746 % / 0.7579 %
||T1||/||T2|| : 10.3071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.590869 |
| 1 2 | 3 2 | 161 | | 0.716699 |
| 1 2 | 4 2 | 162 | | 0.268045 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | -0.003987 |
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004691 |
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | 0.005596 |
| 2 1 1 1 | 2 1 2 4 | 25 130 | (+) 28792 | -0.003979 |
| 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | -0.005864 |
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | -0.005533 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | -0.004160 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.008366 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.004924 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.009811 |
| 1 1 2 1 | 25 43 1 3 | 140 129 | (-) 28684 | -0.003905 |
| 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.007632 |
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.008890 |
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | -0.005193 |
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.006160 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.004335 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | -0.005705 |
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | -0.006663 |
| 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | -0.004562 |
| 2 2 1 2 | 22 5 5 1 | 114 220 | (-) 48951 | 0.004150 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.010843 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.014560 |
| 2 2 1 2 | 17 6 2 1 | 40 221 | (+) 49100 | -0.004086 |
| 2 2 1 2 | 17 6 2 1 | 40 221 | (-) 49100 | 0.004133 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.005171 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.006948 |
| 2 2 1 2 | 20 6 2 1 | 43 221 | (-) 49103 | 0.004485 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.004923 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.007620 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.006228 |
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | -0.005287 |
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.007725 |
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.003944 |
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.006040 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.016416 |
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.009504 |
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.005984 |
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005495 |
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | 0.005434 |
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.004263 |
| 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | -0.003952 |
| 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | 0.005011 |
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.004135 |
| 2 2 1 2 | 23 10 3 1 | 69 225 | (+) 50021 | 0.004466 |
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | -0.005605 |
| 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | -0.005682 |
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.006506 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006551 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.007108 |
| 2 2 1 2 | 23 15 3 1 | 69 230 | (-) 51136 | -0.004198 |
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.006147 |
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.006965 |
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.004229 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.006011 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.004270 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.005967 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | -0.007840 |
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.006014 |
| 1 2 2 2 | 38 5 1 1 | 153 220 | (-) 48990 | -0.004022 |
| 1 2 2 2 | 39 5 1 1 | 154 220 | (-) 48991 | -0.005280 |
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.008063 |
| 1 2 2 2 | 3 5 2 1 | 161 220 | (-) 48998 | 0.004417 |
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.006447 |
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.008135 |
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.005363 |
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | 0.005436 |
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.003947 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006899 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.013784 |
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.005303 |
| 1 2 2 2 | 9 7 1 1 | 124 222 | (-) 49407 | 0.003922 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.007326 |
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005495 |
| 1 2 2 2 | 4 8 2 1 | 162 223 | (-) 49668 | 0.004113 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.004848 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.010578 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.005636 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.013055 |
| 1 2 2 2 | 23 9 1 1 | 138 224 | (-) 49867 | 0.004656 |
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006679 |
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.007184 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.009789 |
| 1 2 2 2 | 24 9 2 1 | 182 224 | (-) 49911 | 0.004722 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | 0.003867 |
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | 0.006057 |
| 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | -0.005142 |
| 1 2 2 2 | 9 12 1 1 | 124 227 | (-) 50522 | -0.005005 |
| 1 2 2 2 | 38 16 1 1 | 153 231 | (-) 51443 | -0.004122 |
| 1 2 2 2 | 39 16 1 1 | 154 231 | (-) 51444 | -0.003864 |
| 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | 0.004515 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.018806 |
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.007408 |
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.007660 |
| 4 2 3 2 | 8 5 2 1 | 220 220 | (-) 49057 | -0.004485 |
| 4 2 3 2 | 9 5 2 1 | 221 220 | (-) 49058 | 0.004465 |
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.003905 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.005894 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.003940 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | -0.006025 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | 0.004299 |
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | 0.005406 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.004848 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.010578 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.005636 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.013055 |
| 2 3 1 3 | 9 9 5 2 | 101 293 | (-) 65217 | -0.004656 |
| 2 3 1 3 | 3 11 1 2 | 3 295 | (-) 65565 | 0.004122 |
| 2 3 1 3 | 4 11 1 2 | 4 295 | (-) 65566 | 0.003864 |
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.007184 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.009789 |
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.006147 |
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.006965 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.004135 |
| 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | 0.005145 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (+) 65325 | -0.004466 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.006659 |
| 4 3 3 3 | 1 9 2 2 | 213 293 | (-) 65329 | -0.004407 |
| 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | -0.004562 |
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.005363 |
| 3 3 2 1 | 12 22 2 3 | 90 68 | (-) 78400 | -0.004722 |
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006679 |
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.003947 |
| 2 3 3 1 | 21 22 2 3 | 145 68 | (-) 78455 | -0.004022 |
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | -0.005287 |
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.005740 |
| 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | 0.004838 |
| 4 4 1 2 | 11 2 2 2 | 22 128 | (-) 87152 | -0.004485 |
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005495 |
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | 0.005583 |
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | -0.006030 |
| 3 4 2 2 | 11 8 2 1 | 89 123 | (-) 86484 | -0.004279 |
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.006486 |
| 3 4 2 2 | 23 3 2 2 | 101 129 | (-) 87378 | 0.004382 |
| 2 4 3 2 | 3 6 1 1 | 104 121 | (-) 86205 | -0.004042 |
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | 0.006166 |
| 2 1 3 3 | 13 17 2 2 | 137 197 | (-) 97410 | -0.004485 |
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199065
Printed all double excitations greater than 0.003863
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.361220
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361260 9.830371
Converged root to diff. -0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.950194793677042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6824 %
Double Excitation Contribution (+/-): 0.3012 % / 1.0165 %
||T1||/||T2|| : 8.6542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.957048 |
| 1 2 | 4 2 | 162 | | 0.217254 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.038122 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.026072 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.034020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198678
Printed all double excitations greater than 0.022957
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
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= 0.492215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3708276840 10.0907345838
2 0.4403290390 11.9819626586
3 0.4896442592 13.3238980625
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.940626623683954
@@ 3 2 -459.871125268655362
@@ 3 3 -459.821810048471491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4316 %
Double Excitation Contribution : 4.5684 %
||T1||/||T2|| : 4.5705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.956851 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.090402 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.068628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.195378
Printed all double excitations greater than 0.042748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8857 %
Double Excitation Contribution : 4.1143 %
||T1||/||T2|| : 4.8276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.699318 |
| 1 3 | 3 2 | 183 | | 0.617896 |
| 1 3 | 4 2 | 184 | | 0.218094 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.051709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.195842
Printed all double excitations greater than 0.040568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3082 %
Double Excitation Contribution : 4.6918 %
||T1||/||T2|| : 4.5071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | -0.657707 |
| 1 3 | 3 2 | 183 | | 0.695827 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.052085 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.062749 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.048689 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.064885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.195252
Printed all double excitations greater than 0.043321
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= 0.489644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.370829 10.090759
2 0.440331 11.982025
3 0.489646 13.323941
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.821808488119530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4316 %
Double Excitation Contribution : 4.5684 %
||T1||/||T2|| : 4.5705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.956851 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.090402 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.068628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.195378
Printed all double excitations greater than 0.042748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8857 %
Double Excitation Contribution : 4.1143 %
||T1||/||T2|| : 4.8276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.699322 |
| 1 3 | 3 2 | 183 | | 0.617892 |
| 1 3 | 4 2 | 184 | | 0.218093 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.051709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.195842
Printed all double excitations greater than 0.040568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3082 %
Double Excitation Contribution : 4.6918 %
||T1||/||T2|| : 4.5071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | -0.657700 |
| 1 3 | 3 2 | 183 | | 0.695834 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.052085 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.062748 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.048689 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.064886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.195252
Printed all double excitations greater than 0.043321
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= 0.440331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.370883 10.092242
2 0.440391 11.983659
Converged root to diff. -0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.871062944525875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4504 %
Double Excitation Contribution : 4.5496 %
||T1||/||T2|| : 4.5804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.956952 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.090104 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.068322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.195397
Printed all double excitations greater than 0.042660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8953 %
Double Excitation Contribution : 4.1047 %
||T1||/||T2|| : 4.8335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.699385 |
| 1 3 | 3 2 | 183 | | 0.617910 |
| 1 3 | 4 2 | 184 | | 0.218053 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.051576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.195852
Printed all double excitations greater than 0.040520
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.370883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.370956 10.094235
Converged root to diff. -0.000073 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.940497987331355
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4742 %
Double Excitation Contribution : 4.5258 %
||T1||/||T2|| : 4.5930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.957077 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.089729 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.067933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.195422
Printed all double excitations greater than 0.042548
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
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= 0.483133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3611525108 9.8274597290
2 0.4051390325 11.0243938723
3 0.4810832024 13.0909398572
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.950301796870633
@@ 3 2 -459.906315275122211
@@ 3 3 -459.830371105250777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6695 %
Double Excitation Contribution (+/-): 0.3047 % / 1.0258 %
||T1||/||T2|| : 8.6115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.956970 |
| 1 3 | 4 2 | 184 | | 0.217301 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.038412 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.034348 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.026365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198665
Printed all double excitations greater than 0.023070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0645 %
Double Excitation Contribution (+/-): 0.1753 % / 0.7602 %
||T1||/||T2|| : 10.2905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.590827 |
| 1 3 | 3 2 | 183 | | 0.716695 |
| 1 3 | 4 2 | 184 | | 0.268056 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | -0.003995 |
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004700 |
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | 0.005604 |
| 3 1 1 1 | 2 1 4 4 | 71 130 | (+) 28838 | -0.003987 |
| 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | -0.005874 |
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | -0.005537 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.004854 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.010592 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.005644 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.013072 |
| 3 1 1 1 | 13 3 1 5 | 13 175 | (-) 38815 | -0.004660 |
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.007198 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.009804 |
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.006149 |
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.006968 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | -0.004166 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.008378 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.004932 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.009825 |
| 1 1 3 1 | 3 43 1 3 | 140 129 | (-) 28684 | -0.003908 |
| 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.007644 |
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.008904 |
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | -0.005195 |
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.006162 |
| 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | 0.005155 |
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.006670 |
| 1 1 3 1 | 34 3 1 5 | 171 175 | (-) 38973 | -0.004412 |
| 1 1 3 1 | 1 4 1 5 | 138 176 | (-) 39163 | 0.004123 |
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.004245 |
| 3 2 1 2 | 2 13 1 2 | 2 251 | (-) 55752 | 0.004420 |
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.014624 |
| 3 2 1 2 | 12 13 3 2 | 58 251 | (-) 55808 | 0.004141 |
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.006958 |
| 3 2 1 2 | 15 13 3 2 | 61 251 | (-) 55811 | 0.004487 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.018867 |
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.007420 |
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.007667 |
| 3 2 1 2 | 15 13 5 2 | 107 251 | (-) 55857 | -0.004487 |
| 3 2 1 2 | 16 13 5 2 | 108 251 | (-) 55858 | 0.004468 |
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.006460 |
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.008144 |
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.005371 |
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | 0.005439 |
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.003950 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.004948 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.007656 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.006248 |
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | 0.005295 |
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.007737 |
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.003945 |
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.006042 |
| 3 2 1 2 | 3 16 3 2 | 49 254 | (-) 56468 | 0.004117 |
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.007198 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.009804 |
| 3 2 1 2 | 23 17 1 2 | 23 255 | (-) 56665 | 0.004727 |
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.003910 |
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | -0.005614 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.005906 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.003949 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | -0.006037 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | 0.004306 |
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | 0.005413 |
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.007121 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.004356 |
| 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | -0.005019 |
| 4 2 2 2 | 7 22 2 2 | 133 260 | (-) 57890 | -0.004204 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.006045 |
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.005992 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | -0.005718 |
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | -0.006672 |
| 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | 0.004569 |
| 1 2 3 2 | 41 12 1 2 | 178 250 | (-) 55705 | 0.004153 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | -0.007874 |
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.006032 |
| 1 2 3 2 | 37 12 2 2 | 217 250 | (-) 55744 | 0.004030 |
| 1 2 3 2 | 38 12 2 2 | 218 250 | (-) 55745 | -0.005291 |
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.008077 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.013832 |
| 1 2 3 2 | 5 14 1 2 | 142 252 | (-) 56115 | 0.003928 |
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.007336 |
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005497 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.016458 |
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.009518 |
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.005988 |
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005497 |
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | 0.005437 |
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.004276 |
| 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | -0.003955 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.004854 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.010592 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.005644 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.013072 |
| 1 2 3 2 | 22 16 2 2 | 202 254 | (-) 56621 | -0.004660 |
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006684 |
| 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | -0.005153 |
| 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | -0.005693 |
| 1 2 3 2 | 8 19 2 2 | 188 257 | (-) 57276 | -0.005017 |
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.006516 |
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.006149 |
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.006968 |
| 1 2 3 2 | 37 23 2 2 | 217 261 | (-) 58197 | 0.004123 |
| 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | 0.004519 |
| 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | -0.004569 |
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.005371 |
| 4 2 1 1 | 7 23 3 3 | 29 69 | (-) 78486 | -0.004727 |
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006684 |
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.003950 |
| 2 2 3 1 | 22 22 1 3 | 123 68 | (-) 78433 | -0.004030 |
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | -0.005295 |
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005497 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.010899 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006929 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.004146 |
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | -0.003883 |
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | -0.006039 |
| 4 1 1 2 | 11 34 1 2 | 11 192 | (-) 96549 | -0.004049 |
| 4 1 1 2 | 1 35 4 2 | 34 193 | (+) 96719 | 0.004096 |
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.005316 |
| 4 1 1 2 | 2 35 4 2 | 35 193 | (-) 96720 | -0.004288 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (+) 96722 | 0.004476 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.006496 |
| 4 1 1 2 | 3 41 5 2 | 47 199 | (-) 97614 | -0.004386 |
| 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | 0.004845 |
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.004146 |
| 2 1 3 2 | 18 8 1 1 | 119 123 | (+) 86514 | 0.004476 |
| 2 1 3 2 | 23 12 2 1 | 147 127 | (-) 87130 | -0.004487 |
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.004290 |
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.005750 |
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | -0.006071 |
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006565 |
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | 0.006176 |
| 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.005181 |
| 2 1 3 2 | 14 39 1 2 | 115 197 | (-) 97388 | -0.004487 |
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005497 |
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | 0.005586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199062
Printed all double excitations greater than 0.003869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6756 %
Double Excitation Contribution (+/-): 0.2805 % / 1.0439 %
||T1||/||T2|| : 8.6316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.762349 |
| 1 3 | 3 2 | 183 | | -0.604411 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.029090 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.034096 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.025178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198671
Printed all double excitations greater than 0.023017
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= 0.481083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361151 9.827411
2 0.405139 11.024401
3 0.481082 13.090907
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 -459.830372296505800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6695 %
Double Excitation Contribution (+/-): 0.3047 % / 1.0258 %
||T1||/||T2|| : 8.6115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.956971 |
| 1 3 | 4 2 | 184 | | 0.217299 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.038412 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.034348 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.026365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198665
Printed all double excitations greater than 0.023070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0645 %
Double Excitation Contribution (+/-): 0.1753 % / 0.7602 %
||T1||/||T2|| : 10.2905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.590830 |
| 1 3 | 3 2 | 183 | | 0.716693 |
| 1 3 | 4 2 | 184 | | 0.268057 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | -0.003995 |
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004700 |
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | 0.005604 |
| 3 1 1 1 | 2 1 4 4 | 71 130 | (+) 28838 | -0.003987 |
| 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | -0.005874 |
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | -0.005537 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.004854 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.010592 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.005644 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.013072 |
| 3 1 1 1 | 13 3 1 5 | 13 175 | (-) 38815 | -0.004660 |
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.007198 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.009804 |
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.006149 |
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.006968 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | -0.004166 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.008378 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.004932 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.009825 |
| 1 1 3 1 | 3 43 1 3 | 140 129 | (-) 28684 | -0.003908 |
| 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.007644 |
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.008904 |
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | -0.005195 |
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.006162 |
| 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | 0.005155 |
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.006670 |
| 1 1 3 1 | 34 3 1 5 | 171 175 | (-) 38973 | -0.004412 |
| 1 1 3 1 | 1 4 1 5 | 138 176 | (-) 39163 | 0.004123 |
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.004245 |
| 3 2 1 2 | 2 13 1 2 | 2 251 | (-) 55752 | 0.004420 |
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.014624 |
| 3 2 1 2 | 12 13 3 2 | 58 251 | (-) 55808 | 0.004141 |
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.006958 |
| 3 2 1 2 | 15 13 3 2 | 61 251 | (-) 55811 | 0.004487 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.018867 |
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.007420 |
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.007667 |
| 3 2 1 2 | 15 13 5 2 | 107 251 | (-) 55857 | -0.004487 |
| 3 2 1 2 | 16 13 5 2 | 108 251 | (-) 55858 | 0.004468 |
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.006460 |
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.008144 |
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.005371 |
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | 0.005439 |
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.003950 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.004948 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.007656 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.006248 |
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | 0.005295 |
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.007737 |
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.003945 |
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.006042 |
| 3 2 1 2 | 3 16 3 2 | 49 254 | (-) 56468 | 0.004117 |
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.007198 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.009804 |
| 3 2 1 2 | 23 17 1 2 | 23 255 | (-) 56665 | 0.004727 |
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.003910 |
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | -0.005614 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.005906 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.003949 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | -0.006037 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | 0.004306 |
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | 0.005413 |
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.007121 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.004356 |
| 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | -0.005019 |
| 4 2 2 2 | 7 22 2 2 | 133 260 | (-) 57890 | -0.004204 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.006045 |
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.005992 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | -0.005718 |
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | -0.006672 |
| 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | 0.004569 |
| 1 2 3 2 | 41 12 1 2 | 178 250 | (-) 55705 | 0.004153 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | -0.007874 |
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.006032 |
| 1 2 3 2 | 37 12 2 2 | 217 250 | (-) 55744 | 0.004030 |
| 1 2 3 2 | 38 12 2 2 | 218 250 | (-) 55745 | -0.005291 |
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.008077 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.013832 |
| 1 2 3 2 | 5 14 1 2 | 142 252 | (-) 56115 | 0.003928 |
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.007336 |
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005497 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.016458 |
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.009517 |
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.005988 |
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005497 |
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | 0.005437 |
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.004276 |
| 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | -0.003955 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.004854 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.010592 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.005644 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.013072 |
| 1 2 3 2 | 22 16 2 2 | 202 254 | (-) 56621 | -0.004660 |
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006684 |
| 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | -0.005153 |
| 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | -0.005693 |
| 1 2 3 2 | 8 19 2 2 | 188 257 | (-) 57276 | -0.005017 |
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.006516 |
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.006149 |
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.006968 |
| 1 2 3 2 | 37 23 2 2 | 217 261 | (-) 58197 | 0.004123 |
| 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | 0.004519 |
| 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | -0.004569 |
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.005371 |
| 4 2 1 1 | 7 23 3 3 | 29 69 | (-) 78486 | -0.004727 |
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006684 |
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.003950 |
| 2 2 3 1 | 22 22 1 3 | 123 68 | (-) 78433 | -0.004030 |
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | -0.005295 |
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005497 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.010900 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006929 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.004146 |
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | -0.003883 |
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | -0.006039 |
| 4 1 1 2 | 11 34 1 2 | 11 192 | (-) 96549 | -0.004049 |
| 4 1 1 2 | 1 35 4 2 | 34 193 | (+) 96719 | 0.004096 |
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.005316 |
| 4 1 1 2 | 2 35 4 2 | 35 193 | (-) 96720 | -0.004288 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (+) 96722 | 0.004476 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.006496 |
| 4 1 1 2 | 3 41 5 2 | 47 199 | (-) 97614 | -0.004386 |
| 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | 0.004845 |
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.004146 |
| 2 1 3 2 | 18 8 1 1 | 119 123 | (+) 86514 | 0.004476 |
| 2 1 3 2 | 23 12 2 1 | 147 127 | (-) 87130 | -0.004487 |
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.004290 |
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.005750 |
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | -0.006071 |
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006565 |
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | 0.006176 |
| 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.005181 |
| 2 1 3 2 | 14 39 1 2 | 115 197 | (-) 97388 | -0.004487 |
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005497 |
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | 0.005586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199062
Printed all double excitations greater than 0.003869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6756 %
Double Excitation Contribution (+/-): 0.2805 % / 1.0439 %
||T1||/||T2|| : 8.6316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.762345 |
| 1 3 | 3 2 | 183 | | -0.604416 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.029089 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.034096 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.025178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198671
Printed all double excitations greater than 0.023017
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= 0.405139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361220 9.829293
2 0.405211 11.026340
Converged root to diff. -0.000071 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.906243770798255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6780 %
Double Excitation Contribution (+/-): 0.3024 % / 1.0196 %
||T1||/||T2|| : 8.6397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.957021 |
| 1 3 | 4 2 | 184 | | 0.217270 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.038217 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.034124 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.026164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198674
Printed all double excitations greater than 0.022995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0675 %
Double Excitation Contribution (+/-): 0.1746 % / 0.7579 %
||T1||/||T2|| : 10.3071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.590869 |
| 1 3 | 3 2 | 183 | | 0.716699 |
| 1 3 | 4 2 | 184 | | 0.268045 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | -0.003987 |
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004691 |
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | 0.005596 |
| 3 1 1 1 | 2 1 4 4 | 71 130 | (+) 28838 | -0.003979 |
| 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | -0.005864 |
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | -0.005533 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.004848 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.010578 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.005636 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.013055 |
| 3 1 1 1 | 13 3 1 5 | 13 175 | (-) 38815 | -0.004656 |
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.007184 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.009789 |
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.006147 |
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.006965 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | -0.004160 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.008366 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.004924 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.009811 |
| 1 1 3 1 | 3 43 1 3 | 140 129 | (-) 28684 | -0.003905 |
| 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.007632 |
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.008890 |
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | -0.005193 |
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.006160 |
| 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | 0.005145 |
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.006659 |
| 1 1 3 1 | 34 3 1 5 | 171 175 | (-) 38973 | -0.004407 |
| 1 1 3 1 | 1 4 1 5 | 138 176 | (-) 39163 | 0.004122 |
| 1 1 3 1 | 2 4 1 5 | 139 176 | (-) 39164 | 0.003864 |
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.004229 |
| 3 2 1 2 | 2 13 1 2 | 2 251 | (-) 55752 | 0.004417 |
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.014560 |
| 3 2 1 2 | 12 13 3 2 | 58 251 | (-) 55808 | 0.004133 |
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.006948 |
| 3 2 1 2 | 15 13 3 2 | 61 251 | (-) 55811 | 0.004485 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.018806 |
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.007408 |
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.007660 |
| 3 2 1 2 | 15 13 5 2 | 107 251 | (-) 55857 | -0.004485 |
| 3 2 1 2 | 16 13 5 2 | 108 251 | (-) 55858 | 0.004465 |
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.006447 |
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.008135 |
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.005363 |
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | 0.005436 |
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.003947 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.004923 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.007620 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.006228 |
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | 0.005287 |
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.007725 |
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.003944 |
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.006040 |
| 3 2 1 2 | 3 16 3 2 | 49 254 | (-) 56468 | 0.004113 |
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.007184 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.009789 |
| 3 2 1 2 | 23 17 1 2 | 23 255 | (-) 56665 | 0.004722 |
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.003905 |
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | -0.005605 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.005894 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.003940 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | -0.006025 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | 0.004299 |
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | 0.005406 |
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.007108 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.004335 |
| 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | -0.005011 |
| 4 2 2 2 | 7 22 2 2 | 133 260 | (-) 57890 | -0.004198 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.006011 |
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.005967 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | -0.005705 |
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | -0.006663 |
| 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | 0.004562 |
| 1 2 3 2 | 41 12 1 2 | 178 250 | (-) 55705 | 0.004150 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | -0.007840 |
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.006014 |
| 1 2 3 2 | 37 12 2 2 | 217 250 | (-) 55744 | 0.004022 |
| 1 2 3 2 | 38 12 2 2 | 218 250 | (-) 55745 | -0.005280 |
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.008063 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.013784 |
| 1 2 3 2 | 5 14 1 2 | 142 252 | (-) 56115 | 0.003922 |
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.007326 |
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005495 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.016416 |
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.009504 |
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.005984 |
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005495 |
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | 0.005434 |
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.004263 |
| 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | -0.003952 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.004848 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.010578 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.005636 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.013055 |
| 1 2 3 2 | 22 16 2 2 | 202 254 | (-) 56621 | -0.004656 |
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006679 |
| 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | -0.005142 |
| 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | -0.005682 |
| 1 2 3 2 | 8 19 2 2 | 188 257 | (-) 57276 | -0.005005 |
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.006506 |
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.006147 |
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.006965 |
| 1 2 3 2 | 37 23 2 2 | 217 261 | (-) 58197 | 0.004122 |
| 1 2 3 2 | 38 23 2 2 | 218 261 | (-) 58198 | 0.003864 |
| 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | 0.004515 |
| 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | -0.004562 |
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.005363 |
| 4 2 1 1 | 7 23 3 3 | 29 69 | (-) 78486 | -0.004722 |
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006679 |
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.003947 |
| 2 2 3 1 | 22 22 1 3 | 123 68 | (-) 78433 | -0.004022 |
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | -0.005287 |
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005495 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.010843 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006899 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.004135 |
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | -0.003867 |
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | -0.006030 |
| 4 1 1 2 | 11 34 1 2 | 11 192 | (-) 96549 | -0.004042 |
| 4 1 1 2 | 1 35 4 2 | 34 193 | (+) 96719 | 0.004086 |
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.005303 |
| 4 1 1 2 | 2 35 4 2 | 35 193 | (-) 96720 | -0.004279 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (+) 96722 | 0.004466 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.006486 |
| 4 1 1 2 | 3 41 5 2 | 47 199 | (-) 97614 | -0.004382 |
| 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | 0.004838 |
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.004135 |
| 2 1 3 2 | 18 8 1 1 | 119 123 | (+) 86514 | 0.004466 |
| 2 1 3 2 | 23 12 2 1 | 147 127 | (-) 87130 | -0.004485 |
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.004270 |
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.005740 |
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | -0.006057 |
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006551 |
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | 0.006166 |
| 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.005171 |
| 2 1 3 2 | 14 39 1 2 | 115 197 | (-) 97388 | -0.004485 |
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005495 |
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | 0.005583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199065
Printed all double excitations greater than 0.003863
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.361220
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361260 9.830371
Converged root to diff. -0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.950194793676872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6824 %
Double Excitation Contribution (+/-): 0.3012 % / 1.0165 %
||T1||/||T2|| : 8.6542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.957048 |
| 1 3 | 4 2 | 184 | | 0.217254 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.038122 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.034020 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.026072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198678
Printed all double excitations greater than 0.022957
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 95005
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= 0.565338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5177696123 14.0892278530
2 0.5215129344 14.1910888280
3 0.5643614290 15.3570556771
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.793684695325226
@@ 4 2 -459.789941373254862
@@ 4 3 -459.747092878666990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4217 %
Double Excitation Contribution : 4.5783 %
||T1||/||T2|| : 4.5653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.687130 |
| 3 2 | 1 2 | 79 | | 0.687130 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063746 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056369 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056369 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195368
Printed all double excitations greater than 0.042794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5950 %
Double Excitation Contribution : 4.4050 %
||T1||/||T2|| : 4.6585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.687077 |
| 3 2 | 1 2 | 79 | | -0.687077 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053702 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053702 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053702 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195545
Printed all double excitations greater than 0.041976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9565 %
Double Excitation Contribution : 4.0435 %
||T1||/||T2|| : 4.8715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.687207 |
| 3 2 | 2 2 | 80 | | -0.687203 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009439 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010804 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009439 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010804 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.009378 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.011838 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.016877 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.032066 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.016005 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.032066 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016005 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.012660 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | -0.012725 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | -0.008430 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.023286 |
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | -0.009078 |
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.009197 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.019611 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.023286 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | -0.009197 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.019611 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.032066 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.023286 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016005 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | 0.009197 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.019611 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.009378 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.012660 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.011838 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | 0.012726 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.016877 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.008431 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.032066 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.023286 |
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | 0.009078 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.016005 |
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.009197 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.019611 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.012623 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.015895 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.008315 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.008315 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.012623 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.012623 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.012623 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.015895 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | -0.008315 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.015895 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.015895 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | 0.008315 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.011955 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.012459 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.017481 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.012181 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.011955 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | 0.008972 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.011481 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.013910 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.020292 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.011686 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.009117 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018792 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.013901 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.020365 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.012004 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.017481 |
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.009493 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.034136 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.016685 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014295 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018792 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.012459 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008347 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.009316 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | 0.008738 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.020365 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.012004 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.017481 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.011955 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.009536 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | -0.008480 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.017982 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.020365 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.010006 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.012004 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.017662 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010374 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018792 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.010982 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.008283 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018792 |
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.009493 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.012459 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.017481 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.012181 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.011955 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | -0.008972 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.016685 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014295 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018793 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.012459 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.011481 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.013910 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.010982 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.008283 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018792 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018792 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.013901 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.017662 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008347 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.009316 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.009536 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | 0.008480 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.017983 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.020365 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.010006 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.012004 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010374 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018793 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.034136 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.020292 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.011686 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.009117 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | -0.008738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.195915
Printed all double excitations greater than 0.008043
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= 0.564361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517770 14.089249
2 0.521514 14.191105
3 0.564362 15.357078
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 -459.747092063620244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4217 %
Double Excitation Contribution : 4.5783 %
||T1||/||T2|| : 4.5653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.687130 |
| 3 2 | 1 2 | 79 | | 0.687130 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063746 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056369 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056369 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195368
Printed all double excitations greater than 0.042794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5950 %
Double Excitation Contribution : 4.4050 %
||T1||/||T2|| : 4.6585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.687077 |
| 3 2 | 1 2 | 79 | | -0.687077 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053702 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053702 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053702 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195545
Printed all double excitations greater than 0.041976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9565 %
Double Excitation Contribution : 4.0435 %
||T1||/||T2|| : 4.8715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.687207 |
| 3 2 | 2 2 | 80 | | -0.687203 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009439 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010804 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009439 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010804 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.009378 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.011838 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.016877 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.032066 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.016005 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.032066 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016005 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.012660 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | -0.012725 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | -0.008430 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.023286 |
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | -0.009078 |
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.009197 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.019611 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.023286 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | -0.009197 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.019611 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.032066 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.023286 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016005 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | 0.009197 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.019611 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.009378 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.012660 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.011838 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | 0.012726 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.016877 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.008431 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.032066 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.023286 |
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | 0.009078 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.016005 |
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.009197 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.019611 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.012623 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.015895 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.008315 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.008315 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.012623 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.012623 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.012623 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.015895 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | -0.008315 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.015895 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.015895 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | 0.008315 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.011955 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.012459 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.017481 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.012181 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.011955 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | 0.008972 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.011481 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.013910 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.020292 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.011686 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.009117 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018792 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.013901 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.020365 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.012004 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.017481 |
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.009493 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.034136 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.016685 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014295 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018792 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.012459 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008347 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.009316 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | 0.008738 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.020365 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.012004 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.017481 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.011955 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.009536 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | -0.008480 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.017982 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.020365 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.010006 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.012004 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.017662 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010374 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018792 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.010982 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.008283 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018792 |
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.009493 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.012459 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.017481 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.012181 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.011955 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | -0.008972 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.016685 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014295 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018793 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.012459 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.011481 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.013910 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.010982 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.008283 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018792 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018792 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.013901 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.017662 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008347 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.009316 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.009536 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | 0.008480 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.017983 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.020365 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.010006 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.012004 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010374 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018793 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.034136 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.020292 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.011686 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.009117 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | -0.008738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.195915
Printed all double excitations greater than 0.008043
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= 0.521514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517823 14.090672
2 0.521558 14.192316
Converged root to diff. -0.000045 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.789896263165815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4347 %
Double Excitation Contribution : 4.5653 %
||T1||/||T2|| : 4.5721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.687177 |
| 3 2 | 1 2 | 79 | | 0.687177 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063637 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056228 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056228 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195381
Printed all double excitations greater than 0.042733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6076 %
Double Excitation Contribution : 4.3924 %
||T1||/||T2|| : 4.6655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.687123 |
| 3 2 | 1 2 | 79 | | -0.687123 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053568 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053568 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053568 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195558
Printed all double excitations greater than 0.041916
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.517823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517826 14.090751
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.793628719891558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4347 %
Double Excitation Contribution : 4.5653 %
||T1||/||T2|| : 4.5721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.687177 |
| 3 2 | 1 2 | 79 | | 0.687177 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063637 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056228 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056228 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195381
Printed all double excitations greater than 0.042733
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 189863
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= 0.540234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5072780535 13.8037380137
2 0.5224690145 14.2171050912
3 0.5400207069 14.6947109357
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.804176254189372
@@ 4 2 -459.788985293146936
@@ 4 3 -459.771433600782473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8527 %
Double Excitation Contribution (+/-): 0.2114 % / 0.9360 %
||T1||/||T2|| : 9.2822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.696618 |
| 3 2 | 1 2 | 79 | | 0.696618 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025750 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021423
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6398 %
Double Excitation Contribution (+/-): 0.2299 % / 1.1303 %
||T1||/||T2|| : 8.5157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.698546 |
| 3 2 | 1 2 | 79 | | -0.698546 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.031011 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.031011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198635
Printed all double excitations greater than 0.023326
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1082 %
Double Excitation Contribution (+/-): 0.1508 % / 0.7411 %
||T1||/||T2|| : 10.5417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.693847 |
| 3 2 | 2 2 | 80 | | 0.693847 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003825 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003825 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005167 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005537 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005167 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005537 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004482 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005225 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.004217 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.007882 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005291 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004594 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.016131 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008119 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.005845 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.004672 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004492 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.010972 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.004572 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.009355 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004594 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.016131 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004492 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.010972 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008119 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.004572 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.009355 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004482 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005225 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.004217 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.007882 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.005845 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.004672 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005291 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005825 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003928 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005399 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003928 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.003792 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.006846 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.005176 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.003792 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.004764 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.006846 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.008201 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.004354 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005399 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006973 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.008201 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005572 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | (+) 42532 | 0.004172 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.004354 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005825 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.006087 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.007133 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.004135 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.009061 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.006086 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | 0.003938 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006154 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.004518 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004047 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.005771 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.004010 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.007054 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007567 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005999 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.004716 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.005038 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.017031 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005818 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006768 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006192 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.004220 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003941 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004351 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004915 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | 0.004561 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005983 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | -0.003802 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.004808 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.004242 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.009123 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006222 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.010614 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.005085 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006083 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.008887 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004933 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (-) 74269 | 0.003877 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005226 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009603 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005416 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003862 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | -0.003802 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.006087 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.007133 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.004135 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.009061 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.006086 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | 0.003938 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006154 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.004518 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005818 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006768 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006192 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.004220 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004047 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.005771 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.004010 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.007054 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005416 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003862 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.005038 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005983 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.008887 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003941 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004351 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004915 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.004808 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.004242 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.009123 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006222 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.010614 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.005085 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006083 |
| 2 3 3 3 | 1 2 1 1 | 102 263 | (-) 88345 | 0.003877 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005226 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009603 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.017031 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004933 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007567 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005999 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.004716 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | 0.004561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199106
Printed all double excitations greater than 0.003777
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= 0.540021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507278 13.803736
2 0.522469 14.217103
3 0.540021 14.694712
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 -459.771433558516435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8527 %
Double Excitation Contribution (+/-): 0.2114 % / 0.9360 %
||T1||/||T2|| : 9.2822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.696618 |
| 3 2 | 1 2 | 79 | | 0.696618 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025750 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021423
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6398 %
Double Excitation Contribution (+/-): 0.2299 % / 1.1303 %
||T1||/||T2|| : 8.5157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.698546 |
| 3 2 | 1 2 | 79 | | -0.698546 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.031011 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.031011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198635
Printed all double excitations greater than 0.023326
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1082 %
Double Excitation Contribution (+/-): 0.1508 % / 0.7411 %
||T1||/||T2|| : 10.5417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.693847 |
| 3 2 | 2 2 | 80 | | 0.693847 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003825 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003825 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005167 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005537 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005167 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005537 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004482 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005225 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.004217 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.007882 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005291 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004594 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.016131 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008119 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.005845 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.004672 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004492 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.010972 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.004572 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.009355 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004594 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.016131 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004492 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.010972 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008119 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.004572 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.009355 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004482 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005225 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.004217 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.007882 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.005845 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.004672 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005291 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005825 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003928 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005399 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003928 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.003792 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.006846 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.005176 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.003792 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.004764 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.006846 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.008201 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.004354 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005399 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006973 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.008201 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005572 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | (+) 42532 | 0.004172 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.004354 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005825 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.006087 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.007133 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.004135 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.009061 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.006086 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | 0.003938 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006154 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.004518 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004047 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.005771 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.004010 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.007054 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007567 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005999 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.004716 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.005038 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.017031 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005818 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006768 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006192 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.004220 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003941 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004351 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004915 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | 0.004561 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005983 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | -0.003802 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.004808 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.004242 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.009123 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006222 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.010614 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.005085 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006083 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.008887 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004933 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (-) 74269 | 0.003877 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005226 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009603 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005416 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003862 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | -0.003802 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.006087 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.007133 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.004135 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.009061 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.006086 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | 0.003938 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006154 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.004518 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005818 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006768 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006192 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.004220 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004047 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.005771 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.004010 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.007054 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005416 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003862 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.005038 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005983 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.008887 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003941 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004351 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004915 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.004808 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.004242 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.009123 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006222 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.010614 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.005085 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006083 |
| 2 3 3 3 | 1 2 1 1 | 102 263 | (-) 88345 | 0.003877 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005226 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009603 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.017031 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004933 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007567 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005999 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.004716 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | 0.004561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199106
Printed all double excitations greater than 0.003777
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= 0.522469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507294 13.804172
2 0.522488 14.217616
Converged root to diff. -0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.788966499645710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8539 %
Double Excitation Contribution (+/-): 0.2111 % / 0.9350 %
||T1||/||T2|| : 9.2873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.696623 |
| 3 2 | 1 2 | 79 | | 0.696623 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025724 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198851
Printed all double excitations greater than 0.021411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6413 %
Double Excitation Contribution (+/-): 0.2296 % / 1.1291 %
||T1||/||T2|| : 8.5207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.698552 |
| 3 2 | 1 2 | 79 | | -0.698552 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030988 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198637
Printed all double excitations greater than 0.023312
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.507294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507290 13.804060
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.804164431305139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8539 %
Double Excitation Contribution (+/-): 0.2111 % / 0.9350 %
||T1||/||T2|| : 9.2873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.696623 |
| 3 2 | 1 2 | 79 | | 0.696623 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025724 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198851
Printed all double excitations greater than 0.021411
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -459.9280491002
Total MP2 energy: -460.2862229317
Total CC2 energy: -460.2873438491
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5230011 | 14.23158 | 114785.463 | 97.64 |
| ^1A1 | 2 | 0.5553461 | 15.11174 | 121884.375 | 96.31 |
| ^1A1 | 3 | 0.5689531 | 15.48200 | 124870.763 | 96.70 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4899194 | 13.33138 | 107524.875 | 99.41 |
| ^3A1 | 2 | 0.5110453 | 13.90625 | 112161.474 | 99.23 |
| ^3A1 | 3 | 0.5113647 | 13.91494 | 112231.580 | 99.44 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3739798 | 10.17651 | 82079.067 | 96.88 |
| ^1B1 | 2 | 0.4457304 | 12.12894 | 97826.524 | 97.43 |
| ^1B1 | 3 | 0.4948317 | 13.46505 | 108602.998 | 97.00 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3639491 | 9.90356 | 79877.602 | 99.06 |
| ^3B1 | 2 | 0.4088516 | 11.12542 | 89732.543 | 99.39 |
| ^3B1 | 3 | 0.4851956 | 13.20284 | 106488.126 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3739798 | 10.17651 | 82079.067 | 96.88 |
| ^1B2 | 2 | 0.4457304 | 12.12894 | 97826.524 | 97.43 |
| ^1B2 | 3 | 0.4948317 | 13.46505 | 108602.998 | 97.00 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3639491 | 9.90356 | 79877.602 | 99.06 |
| ^3B2 | 2 | 0.4088516 | 11.12542 | 89732.543 | 99.39 |
| ^3B2 | 3 | 0.4851956 | 13.20284 | 106488.126 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5230011 | 14.23158 | 114785.473 | 97.13 |
| ^1A2 | 2 | 0.5266849 | 14.33183 | 115593.979 | 97.28 |
| ^1A2 | 3 | 0.5713809 | 15.54807 | 125403.622 | 97.63 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5110453 | 13.90625 | 112161.478 | 99.23 |
| ^3A2 | 2 | 0.5278537 | 14.36363 | 115850.500 | 99.12 |
| ^3A2 | 3 | 0.5443866 | 14.81351 | 119479.055 | 99.44 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7643427922
2 ^1A1 -459.7319977701
3 ^1A1 -459.7183907852
1 ^3A1 -459.7974244678
2 ^3A1 -459.7762985684
3 ^3A1 -459.7759791421
1 ^1B1 -459.9133640978
2 ^1B1 -459.8416134037
3 ^1B1 -459.7925121763
1 ^3B1 -459.9233947111
2 ^3B1 -459.8784922977
3 ^3B1 -459.8021482426
1 ^1B2 -459.9133640978
2 ^1B2 -459.8416134037
3 ^1B2 -459.7925121763
1 ^3B2 -459.9233947111
2 ^3B2 -459.8784922977
3 ^3B2 -459.8021482426
1 ^1A2 -459.7643427482
2 ^1A2 -459.7606589211
3 ^1A2 -459.7159629011
1 ^3A2 -459.7762985490
2 ^3A2 -459.7594901265
3 ^3A2 -459.7429572138
Total SCF energy: -459.9280491002
Total RSTAR energy: -460.2873438491
Total CCSD energy: -460.3008418486
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5200378 | 14.15095 | 114135.105 | 96.81 |
| ^1A1 | 2 | 0.5513525 | 15.00306 | 121007.882 | 94.99 |
| ^1A1 | 3 | 0.5669843 | 15.42843 | 124438.669 | 95.79 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4885848 | 13.29507 | 107231.978 | 99.28 |
| ^3A1 | 2 | 0.5079566 | 13.82220 | 111483.590 | 99.25 |
| ^3A1 | 3 | 0.5090123 | 13.85093 | 111715.285 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3734409 | 10.16184 | 81960.799 | 96.29 |
| ^1B1 | 2 | 0.4420183 | 12.02793 | 97011.808 | 96.44 |
| ^1B1 | 3 | 0.4922151 | 13.39386 | 108028.734 | 96.12 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3631664 | 9.88226 | 79705.801 | 98.93 |
| ^3B1 | 2 | 0.4057876 | 11.04204 | 89060.075 | 99.19 |
| ^3B1 | 3 | 0.4831331 | 13.14672 | 106035.451 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3734409 | 10.16184 | 81960.799 | 96.29 |
| ^1B2 | 2 | 0.4420183 | 12.02793 | 97011.808 | 96.44 |
| ^1B2 | 3 | 0.4922151 | 13.39386 | 108028.734 | 96.12 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3631664 | 9.88226 | 79705.801 | 98.93 |
| ^3B2 | 2 | 0.4057876 | 11.04204 | 89060.075 | 99.19 |
| ^3B2 | 3 | 0.4831331 | 13.14672 | 106035.451 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5200380 | 14.15095 | 114135.155 | 96.18 |
| ^1A2 | 2 | 0.5237378 | 14.25163 | 114947.169 | 96.38 |
| ^1A2 | 3 | 0.5653382 | 15.38363 | 124077.390 | 96.44 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5090128 | 13.85094 | 111715.406 | 99.06 |
| ^3A2 | 2 | 0.5243356 | 14.26790 | 115078.361 | 98.88 |
| ^3A2 | 3 | 0.5402340 | 14.70052 | 118567.661 | 99.22 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7808040405
2 ^1A1 -459.7494893670
3 ^1A1 -459.7338575510
1 ^3A1 -459.8122570039
2 ^3A1 -459.7928852313
3 ^3A1 -459.7918295516
1 ^1B1 -459.9274009677
2 ^1B1 -459.8588235216
3 ^1B1 -459.8086267153
1 ^3B1 -459.9376754959
2 ^3B1 -459.8950542857
3 ^3B1 -459.8177087817
1 ^1B2 -459.9274009677
2 ^1B2 -459.8588235216
3 ^1B2 -459.8086267153
1 ^3B2 -459.9376754959
2 ^3B2 -459.8950542857
3 ^3B2 -459.8177087817
1 ^1A2 -459.7808038156
2 ^1A2 -459.7771040074
3 ^1A2 -459.7355036555
1 ^3A2 -459.7918290015
2 ^3A2 -459.7765062489
3 ^3A2 -459.7606078277
Total SCF energy: -459.9280491002
Total RSTAR energy: -460.3008418486
Total CC3 energy: -460.3114543076
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5178291 | 14.09085 | 113650.341 | 96.22 |
| ^1A1 | 2 | 0.5480119 | 14.91216 | 120274.703 | 93.55 |
| ^1A1 | 3 | 0.5631206 | 15.32329 | 123590.687 | 94.72 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4877684 | 13.27285 | 107052.784 | 99.15 |
| ^3A1 | 2 | 0.5073064 | 13.80451 | 111340.885 | 98.86 |
| ^3A1 | 3 | 0.5075999 | 13.81250 | 111405.293 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3709563 | 10.09423 | 81415.501 | 95.47 |
| ^1B1 | 2 | 0.4403914 | 11.98366 | 96654.731 | 95.90 |
| ^1B1 | 3 | 0.4896458 | 13.32394 | 107464.835 | 95.31 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3612595 | 9.83037 | 79287.298 | 98.68 |
| ^3B1 | 2 | 0.4052105 | 11.02634 | 88933.432 | 99.07 |
| ^3B1 | 3 | 0.4810820 | 13.09091 | 105585.296 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3709563 | 10.09423 | 81415.501 | 95.47 |
| ^1B2 | 2 | 0.4403914 | 11.98366 | 96654.731 | 95.90 |
| ^1B2 | 3 | 0.4896458 | 13.32394 | 107464.835 | 95.31 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3612595 | 9.83037 | 79287.298 | 98.68 |
| ^3B2 | 2 | 0.4052105 | 11.02634 | 88933.432 | 99.07 |
| ^3B2 | 3 | 0.4810820 | 13.09091 | 105585.296 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5178256 | 14.09075 | 113649.579 | 95.43 |
| ^1A2 | 2 | 0.5215580 | 14.19232 | 114468.758 | 95.61 |
| ^1A2 | 3 | 0.5643622 | 15.35708 | 123863.194 | 95.96 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5072899 | 13.80406 | 111337.258 | 98.85 |
| ^3A2 | 2 | 0.5224878 | 14.21762 | 114672.818 | 98.64 |
| ^3A2 | 3 | 0.5400207 | 14.69471 | 118520.854 | 99.11 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7936252457
2 ^1A1 -459.7634424339
3 ^1A1 -459.7483337000
1 ^3A1 -459.8236859315
2 ^3A1 -459.8041479047
3 ^3A1 -459.8038544392
1 ^1B1 -459.9404979873
2 ^1B1 -459.8710629445
3 ^1B1 -459.8218084881
1 ^3B1 -459.9501947937
2 ^3B1 -459.9062437708
3 ^3B1 -459.8303722965
1 ^1B2 -459.9404979873
2 ^1B2 -459.8710629445
3 ^1B2 -459.8218084881
1 ^3B2 -459.9501947937
2 ^3B2 -459.9062437708
3 ^3B2 -459.8303722965
1 ^1A2 -459.7936287199
2 ^1A2 -459.7898962632
3 ^1A2 -459.7470920636
1 ^3A2 -459.8041644313
2 ^3A2 -459.7889664996
3 ^3A2 -459.7714335585
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 41689.943 46816.033
Date and time (Linux) : Thu Jan 23 08:10:21 2020
Host name : nazare092.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 11 hours 34 minutes 54 seconds
Total wall time used in DALTON: 13 hours 0 minutes 17 seconds
Date and time (Linux) : Thu Jan 23 08:10:21 2020
Host name : nazare092.cluster
Reference in New Issue Copy Permalink