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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) : Thu Jan 23 08:22:04 2020
Host name : nazare034.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
5 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 1.700
*******************************************************************
*********** 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 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% )
HERMIT - Megabytes written: 47.178
Time used in TWOINT is 1.89 seconds
Total CPU time used in HERMIT: 2.20 seconds
Total wall time used in HERMIT: 0.56 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.884703 -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) : Thu Jan 23 08:22:04 2020
Host name : nazare034.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 109 | 48 25 25 11
@ Number of basis functions 109 | 48 25 25 11
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.81 seconds
WALL time used in FORMSUP is 0.23 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 : 1.358 0.364
.-----------------------------------.
| --- 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) : Thu Jan 23 08:22:05 2020
Host name : nazare034.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 23Jan20 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 : 1.42 seconds
Total wall time used in SIRIUS : 0.38 seconds
Date and time (Linux) : Thu Jan 23 08:22:05 2020
Host name : nazare034.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8171
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5632
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0343
Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0253
Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0253
In total frozen-core per symmetry-class: 3 1 1 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 132
Number of t2 amplitudes : 21224
Total number of amplitudes in ccsd : 21356
Iter. 1: Coupled cluster MP2 energy : -460.1511030181218302
Iter. 1: Coupled cluster CC2 energy : -460.1510792375907499
Iter. 2: Coupled cluster CC2 energy : -460.1515732118289748
Iter. 3: Coupled cluster CC2 energy : -460.1516319869388099
Iter. 4: Coupled cluster CC2 energy : -460.1516264681034727
Iter. 5: Coupled cluster CC2 energy : -460.1516262421490069
Iter. 6: Coupled cluster CC2 energy : -460.1516264432182766
Iter. 7: Coupled cluster CC2 energy : -460.1516264256860040
Iter. 8: Coupled cluster CC2 energy : -460.1516264235224298
CC2 energy converged to within 0.10D-07 is -460.151626423522
Final 2-norm of the CC vector function: 5.77599071D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.9280491002
Total MP2 energy: -460.1511030181
Total CC2 energy: -460.1516264235
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21356
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 87
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no. 44
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5231672306 14.2361045184
2 0.5559521049 15.1282263290
3 0.5694736558 15.4961664442
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.628459192905439
@@ 1 2 -459.595674318613248
@@ 1 3 -459.582152767767184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6589 %
Double Excitation Contribution : 2.3411 %
||T1||/||T2|| : 6.4588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.695384 |
| 3 3 | 1 1 | 110 | | -0.695384 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.047831 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.047831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197645
Printed all double excitations greater than 0.030601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3625 %
Double Excitation Contribution : 3.6375 %
||T1||/||T2|| : 5.1470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.909435 |
| 2 2 | 1 1 | 87 | | -0.225584 |
| 3 3 | 1 1 | 110 | | -0.225584 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.045300 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.056165 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.056165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.196329
Printed all double excitations greater than 0.038144
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6844 %
Double Excitation Contribution : 3.3156 %
||T1||/||T2|| : 5.4000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.292780 |
| 1 1 | 2 2 | 45 | | 0.273143 |
| 2 2 | 1 1 | 87 | | 0.625857 |
| 3 3 | 1 1 | 110 | | 0.625857 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.046211 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | -0.071360 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.046211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.196656
Printed all double excitations greater than 0.036418
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 87
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no. 44
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4896604030 13.3243373584
2 0.5110654907 13.9067994243
3 0.5113750827 13.9152238501
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.661966020522300
@@ 1 2 -459.640560932805840
@@ 1 3 -459.640251340846021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4239 %
Double Excitation Contribution (+/-): 0.2329 % / 0.3432 %
||T1||/||T2|| : 13.1373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.671102 |
| 3 3 | 1 1 | 110 | | 0.671102 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.028849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.199423
Printed all double excitations greater than 0.015180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2414 %
Double Excitation Contribution (+/-): 0.1878 % / 0.5708 %
||T1||/||T2|| : 11.4376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.698364 |
| 3 3 | 1 1 | 110 | | -0.698364 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.036344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199240
Printed all double excitations greater than 0.017420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4506 %
Double Excitation Contribution (+/-): 0.1710 % / 0.3784 %
||T1||/||T2|| : 13.4542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 1 | 88 | | 0.658046 |
| 3 3 | 2 1 | 111 | | 0.658046 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.005094 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.004270 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.004692 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.004411 |
| 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.003241 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.007611 |
| 2 1 2 1 | 2 5 1 1 | 88 5 | (+) 3833 | -0.004932 |
| 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.003823 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.002979 |
| 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.003239 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | -0.003962 |
| 2 1 2 1 | 5 2 1 2 | 91 45 | (-) 4140 | 0.003102 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | -0.005601 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.004911 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | 0.004766 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | -0.003625 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.004319 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | (+) 3963 | -0.003915 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | (-) 3963 | 0.005289 |
| 2 1 2 1 | 7 4 1 2 | 93 47 | (-) 4325 | 0.003709 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | 0.003546 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | 0.004030 |
| 2 1 2 1 | 5 8 1 2 | 91 51 | (+) 4146 | -0.003271 |
| 2 1 2 1 | 2 11 1 2 | 88 54 | (+) 3882 | 0.003161 |
| 2 1 2 1 | 2 13 1 2 | 88 56 | (+) 3884 | -0.003736 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.005094 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.004270 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.004692 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.004411 |
| 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.003241 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.007611 |
| 3 1 3 1 | 2 5 1 1 | 111 5 | (+) 6110 | 0.004932 |
| 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.003823 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.002979 |
| 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.003239 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | -0.003962 |
| 3 1 3 1 | 5 2 1 2 | 114 45 | (-) 6486 | 0.003102 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | -0.005601 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.004911 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | 0.004766 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | -0.003625 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.004319 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | (+) 6263 | -0.003915 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | (-) 6263 | 0.005289 |
| 3 1 3 1 | 7 4 1 2 | 116 47 | (-) 6717 | 0.003709 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | 0.003546 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | 0.004030 |
| 3 1 3 1 | 5 8 1 2 | 114 51 | (+) 6492 | -0.003271 |
| 3 1 3 1 | 2 11 1 2 | 111 54 | (+) 6159 | -0.003161 |
| 3 1 3 1 | 2 13 1 2 | 111 56 | (+) 6161 | -0.003736 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.009955 |
| 2 2 2 2 | 5 1 1 1 | 91 87 | (-) 4182 | -0.003239 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | 0.005009 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.006490 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.005109 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.007247 |
| 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.004530 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.005109 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.007247 |
| 3 2 3 2 | 2 2 1 1 | 111 88 | (+) 6193 | -0.003371 |
| 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | -0.007121 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (+) 6416 | 0.003202 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | 0.004055 |
| 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | -0.004708 |
| 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | -0.007121 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (+) 6195 | 0.003202 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | -0.004055 |
| 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | -0.003404 |
| 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.004530 |
| 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | -0.003404 |
| 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | -0.004708 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.009955 |
| 3 3 3 3 | 5 1 1 1 | 114 110 | (-) 6551 | -0.003239 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | 0.005009 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.003781 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.004722 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | -0.004232 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.003743 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | 0.004739 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.003185 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.011402 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | -0.005428 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | (-) 10078 | 0.006550 |
| 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | -0.003336 |
| 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | -0.003185 |
| 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | 0.007084 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | -0.004932 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.011402 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.005428 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.006550 |
| 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | 0.003185 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | (+) 12989 | 0.003161 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | -0.007084 |
| 1 1 2 2 | 11 5 1 1 | 57 51 | (-) 10425 | -0.003698 |
| 4 1 3 2 | 3 5 1 1 | 92 51 | (+) 13015 | -0.010284 |
| 4 1 3 2 | 3 10 1 1 | 92 56 | (+) 13020 | 0.003396 |
| 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.010284 |
| 4 1 3 2 | 2 11 1 1 | 91 57 | (+) 12930 | 0.003396 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | -0.003698 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.003781 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.004722 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | -0.004232 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | -0.004932 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.011402 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.005428 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.006550 |
| 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | 0.003185 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | (+) 15029 | 0.003161 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | -0.007084 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.003743 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | 0.004739 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.003185 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.011402 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | 0.005428 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | (-) 15744 | -0.006550 |
| 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | -0.003336 |
| 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | 0.003185 |
| 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | -0.007084 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | -0.003698 |
| 1 1 3 3 | 11 5 1 1 | 68 62 | (-) 16168 | -0.003698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9324
Printed all single excitations greater than 0.199450
Printed all double excitations greater than 0.002965
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3741803363 10.1819648947
2 0.4459140050 12.1339373146
3 0.4951013088 13.4723919353
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.777446087229862
@@ 2 2 -459.705712418522808
@@ 2 3 -459.656525114769522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9021 %
Double Excitation Contribution : 3.0979 %
||T1||/||T2|| : 5.5929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.966320 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.075089 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.057746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.196878
Printed all double excitations greater than 0.035202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4488 %
Double Excitation Contribution : 2.5512 %
||T1||/||T2|| : 6.1804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.715133 |
| 1 2 | 3 1 | 49 | | 0.614304 |
| 1 2 | 4 1 | 50 | | 0.214686 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.032005 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.041655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197432
Printed all double excitations greater than 0.031945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0185 %
Double Excitation Contribution : 2.9815 %
||T1||/||T2|| : 5.7044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | -0.654367 |
| 1 2 | 3 1 | 49 | | 0.712705 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.042437 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.051511 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | -0.040120 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.051142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.196996
Printed all double excitations greater than 0.034534
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3639999383 9.9049421734
2 0.4088341380 11.1249428085
3 0.4853288956 13.2064710477
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.787626485225474
@@ 2 2 -459.742792285478117
@@ 2 3 -459.666297527872928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0669 %
Double Excitation Contribution (+/-): 0.2567 % / 0.6764 %
||T1||/||T2|| : 10.3037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.960769 |
| 1 2 | 4 1 | 50 | | 0.212754 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.031149 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.022518 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.028082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199065
Printed all double excitations greater than 0.019320
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3968 %
Double Excitation Contribution (+/-): 0.1453 % / 0.4579 %
||T1||/||T2|| : 12.8367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.594323 |
| 1 2 | 3 1 | 49 | | 0.715788 |
| 1 2 | 4 1 | 50 | | 0.266968 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003645 |
| 2 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.005393 |
| 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.005966 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.003603 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (+) 6205 | 0.003160 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | -0.004623 |
| 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | -0.005072 |
| 2 1 1 1 | 13 20 1 2 | 13 63 | (-) 6213 | 0.003417 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.009399 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.011811 |
| 2 1 1 1 | 16 21 1 2 | 16 64 | (+) 6316 | -0.003687 |
| 2 1 1 1 | 16 21 1 2 | 16 64 | (-) 6316 | 0.003406 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (+) 6317 | 0.004998 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.006085 |
| 2 1 1 1 | 19 21 1 2 | 19 64 | (-) 6319 | 0.003125 |
| 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.004914 |
| 2 1 1 1 | 16 21 2 2 | 39 64 | (-) 6339 | 0.003257 |
| 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.005611 |
| 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.003368 |
| 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | 0.004153 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.011626 |
| 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.007248 |
| 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.004706 |
| 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.003747 |
| 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | 0.004101 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.006089 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.010317 |
| 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.003709 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | 0.004782 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | 0.008569 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.005408 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.010283 |
| 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.004515 |
| 2 1 1 1 | 22 24 2 2 | 45 67 | (+) 6645 | 0.003311 |
| 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | 0.005287 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (+) 6646 | 0.003167 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.007021 |
| 2 1 1 1 | 11 25 1 2 | 11 68 | (+) 6711 | -0.003348 |
| 2 1 1 1 | 12 25 1 2 | 12 68 | (+) 6712 | 0.004408 |
| 2 1 1 1 | 15 25 1 2 | 15 68 | (+) 6715 | 0.003150 |
| 2 1 1 1 | 16 25 1 2 | 16 68 | (+) 6716 | 0.003107 |
| 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | 0.003840 |
| 2 1 1 1 | 19 26 1 2 | 19 69 | (-) 6819 | -0.003134 |
| 2 1 1 1 | 20 26 1 2 | 20 69 | (-) 6820 | -0.004958 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | 0.003830 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (-) 6842 | -0.003640 |
| 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | 0.005200 |
| 2 1 1 1 | 20 26 2 2 | 43 69 | (-) 6843 | -0.004503 |
| 2 1 1 1 | 9 27 1 2 | 9 70 | (-) 6909 | -0.004420 |
| 2 1 1 1 | 13 27 1 2 | 13 70 | (+) 6913 | 0.003162 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | -0.005582 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | 0.003611 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | -0.005773 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | 0.003732 |
| 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | 0.004435 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.005948 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.006442 |
| 2 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | 0.003668 |
| 2 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | 0.003290 |
| 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.003224 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (+) 3170 | -0.004315 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.006992 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005017 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.008058 |
| 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | 0.003602 |
| 1 1 2 1 | 11 33 1 1 | 57 33 | (+) 3257 | -0.003691 |
| 1 1 2 1 | 11 33 1 1 | 57 33 | (-) 3257 | -0.004777 |
| 1 1 2 1 | 15 33 1 1 | 61 33 | (+) 3261 | -0.003130 |
| 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | -0.004536 |
| 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | -0.004144 |
| 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | -0.004926 |
| 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.003703 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.004426 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.003640 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.004638 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | -0.006549 |
| 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.004913 |
| 1 1 2 1 | 7 20 1 2 | 53 63 | (-) 6253 | -0.004481 |
| 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.006625 |
| 1 1 2 1 | 14 20 1 2 | 60 63 | (-) 6260 | 0.003547 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.004449 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.007185 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.004443 |
| 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | -0.005514 |
| 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.004662 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.003619 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.006132 |
| 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.003747 |
| 1 1 2 1 | 43 24 1 2 | 89 67 | (-) 6689 | 0.004507 |
| 1 1 2 1 | 31 25 1 2 | 77 68 | (+) 6777 | -0.003121 |
| 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | -0.004367 |
| 1 1 2 1 | 28 27 1 2 | 74 70 | (+) 6974 | -0.003312 |
| 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.005860 |
| 1 1 2 1 | 27 29 1 2 | 73 72 | (-) 7173 | -0.003477 |
| 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.004582 |
| 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.005160 |
| 1 1 2 1 | 21 35 1 2 | 67 78 | (+) 7767 | -0.003422 |
| 1 1 2 1 | 21 35 1 2 | 67 78 | (-) 7767 | 0.003296 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.014506 |
| 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | 0.005813 |
| 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.006206 |
| 4 1 3 1 | 7 20 1 2 | 96 63 | (-) 6296 | -0.003125 |
| 4 1 3 1 | 8 20 1 2 | 97 63 | (-) 6297 | 0.003429 |
| 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | 0.004545 |
| 4 1 3 1 | 4 24 1 2 | 93 67 | (-) 6693 | 0.003134 |
| 2 3 1 3 | 13 10 2 1 | 36 119 | (+) 11836 | 0.003348 |
| 2 3 1 3 | 13 10 2 1 | 36 119 | (-) 11836 | 0.003603 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (+) 11837 | -0.004408 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.005510 |
| 2 3 1 3 | 17 10 2 1 | 40 119 | (+) 11840 | 0.003150 |
| 2 3 1 3 | 18 10 2 1 | 41 119 | (+) 11841 | -0.003107 |
| 2 3 1 3 | 18 10 2 1 | 41 119 | (-) 11841 | -0.003855 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | -0.004782 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | -0.008569 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.005408 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.010283 |
| 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | 0.004582 |
| 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.005160 |
| 4 3 3 3 | 4 9 1 1 | 93 118 | (+) 11793 | -0.003311 |
| 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | -0.005287 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (+) 11794 | -0.003167 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.007021 |
| 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | -0.004114 |
| 4 3 1 1 | 1 14 2 2 | 12 37 | (-) 15660 | -0.003652 |
| 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.005375 |
| 4 3 1 1 | 6 20 1 2 | 6 43 | (-) 16062 | 0.003689 |
| 3 3 2 1 | 13 12 1 2 | 35 35 | (-) 15547 | -0.003307 |
| 3 3 2 1 | 23 13 1 2 | 45 36 | (+) 15625 | -0.003317 |
| 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | 0.005064 |
| 3 3 2 1 | 17 18 1 2 | 39 41 | (-) 15959 | -0.003125 |
| 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.003747 |
| 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | 0.004594 |
| 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.004515 |
| 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.003368 |
| 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | -0.004140 |
| 2 3 3 1 | 22 13 1 2 | 67 36 | (-) 15647 | 0.004372 |
| 3 1 2 3 | 5 18 1 1 | 27 75 | (-) 18259 | -0.003125 |
| 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.003747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.003107
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1142 %
Double Excitation Contribution (+/-): 0.2323 % / 0.6536 %
||T1||/||T2|| : 10.5778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.761951 |
| 1 2 | 3 1 | 49 | | -0.610006 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.020718 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.023330 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.027293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199112
Printed all double excitations greater than 0.018824
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
Start vector guessed from diagonal
... selected element no. 60
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3741803363 10.1819648947
2 0.4459140050 12.1339373146
3 0.4951013088 13.4723919353
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.777446087229862
@@ 3 2 -459.705712418522808
@@ 3 3 -459.656525114769408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9021 %
Double Excitation Contribution : 3.0979 %
||T1||/||T2|| : 5.5929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.966320 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.057746 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.075089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.196878
Printed all double excitations greater than 0.035202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4488 %
Double Excitation Contribution : 2.5512 %
||T1||/||T2|| : 6.1804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.715133 |
| 1 3 | 3 1 | 60 | | 0.614304 |
| 1 3 | 4 1 | 61 | | 0.214686 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.032005 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.041655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197432
Printed all double excitations greater than 0.031945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0185 %
Double Excitation Contribution : 2.9815 %
||T1||/||T2|| : 5.7044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | -0.654367 |
| 1 3 | 3 1 | 60 | | 0.712705 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | -0.040120 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.042437 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.051142 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.051511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.196996
Printed all double excitations greater than 0.034534
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
Start vector guessed from diagonal
... selected element no. 60
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3639999383 9.9049421734
2 0.4088341380 11.1249428085
3 0.4853288956 13.2064710477
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.787626485225474
@@ 3 2 -459.742792285478117
@@ 3 3 -459.666297527872871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0669 %
Double Excitation Contribution (+/-): 0.2567 % / 0.6764 %
||T1||/||T2|| : 10.3037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.960769 |
| 1 3 | 4 1 | 61 | | 0.212754 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.028082 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.031149 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.022518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199065
Printed all double excitations greater than 0.019320
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3968 %
Double Excitation Contribution (+/-): 0.1453 % / 0.4579 %
||T1||/||T2|| : 12.8367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.594323 |
| 1 3 | 3 1 | 60 | | 0.715788 |
| 1 3 | 4 1 | 61 | | 0.266968 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003645 |
| 3 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.005393 |
| 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.005966 |
| 3 1 1 1 | 17 19 1 2 | 17 62 | (+) 6117 | -0.003311 |
| 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.005287 |
| 3 1 1 1 | 18 19 1 2 | 18 62 | (+) 6118 | -0.003167 |
| 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.007021 |
| 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | 0.004582 |
| 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.005160 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.004426 |
| 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.004638 |
| 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.003703 |
| 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | -0.006549 |
| 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.004913 |
| 3 1 1 1 | 5 35 1 2 | 5 78 | (-) 7705 | -0.004481 |
| 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.006625 |
| 3 1 1 1 | 12 35 1 2 | 12 78 | (-) 7712 | 0.003547 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.011811 |
| 3 1 1 1 | 22 35 2 2 | 45 78 | (-) 7745 | 0.003406 |
| 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.006085 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.004449 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.007185 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.004443 |
| 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | -0.005514 |
| 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | 0.004545 |
| 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.004706 |
| 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.003747 |
| 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | 0.004101 |
| 3 1 1 1 | 6 40 2 2 | 29 83 | (+) 8229 | -0.003121 |
| 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | -0.004367 |
| 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.006442 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (+) 7657 | 0.003160 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | -0.004623 |
| 4 1 2 1 | 2 35 1 2 | 48 78 | (-) 7748 | 0.003125 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | -0.004782 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | -0.008569 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.005408 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.010283 |
| 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.004515 |
| 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.003224 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (+) 3170 | -0.004315 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.006992 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005017 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.008058 |
| 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | 0.003602 |
| 1 1 3 1 | 23 33 1 1 | 80 33 | (+) 3280 | -0.003691 |
| 1 1 3 1 | 23 33 1 1 | 80 33 | (-) 3280 | -0.004777 |
| 1 1 3 1 | 27 33 1 1 | 84 33 | (+) 3284 | -0.003130 |
| 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | -0.004536 |
| 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | -0.004144 |
| 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | -0.004926 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | -0.004782 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | -0.008569 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.005408 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.010283 |
| 1 1 3 1 | 26 19 1 2 | 83 62 | (-) 6183 | 0.003603 |
| 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.005510 |
| 1 1 3 1 | 31 19 1 2 | 88 62 | (-) 6188 | -0.003855 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | -0.003603 |
| 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | -0.005072 |
| 1 1 3 1 | 8 34 1 2 | 65 77 | (-) 7665 | 0.003417 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.014506 |
| 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | 0.005813 |
| 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.006206 |
| 1 1 3 1 | 14 35 1 2 | 71 78 | (-) 7771 | -0.003125 |
| 1 1 3 1 | 15 35 1 2 | 72 78 | (-) 7772 | 0.003429 |
| 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.004914 |
| 1 1 3 1 | 34 35 1 2 | 91 78 | (-) 7791 | 0.003257 |
| 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.005611 |
| 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.003368 |
| 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | 0.004153 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.010317 |
| 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.006132 |
| 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.003747 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.011626 |
| 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.007248 |
| 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.003709 |
| 1 1 3 1 | 40 38 1 2 | 97 81 | (+) 8097 | -0.003311 |
| 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | -0.005287 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (+) 8098 | -0.003167 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.007021 |
| 1 1 3 1 | 7 39 1 2 | 64 82 | (-) 8164 | -0.004507 |
| 1 1 3 1 | 11 39 1 2 | 68 82 | (-) 8168 | -0.003134 |
| 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | 0.003840 |
| 1 1 3 1 | 14 40 1 2 | 71 83 | (-) 8271 | -0.003640 |
| 1 1 3 1 | 15 40 1 2 | 72 83 | (-) 8272 | -0.004503 |
| 1 1 3 1 | 37 40 1 2 | 94 83 | (-) 8294 | -0.003134 |
| 1 1 3 1 | 38 40 1 2 | 95 83 | (-) 8295 | -0.004958 |
| 1 1 3 1 | 4 41 1 2 | 61 84 | (-) 8361 | -0.004420 |
| 1 1 3 1 | 8 41 1 2 | 65 84 | (+) 8365 | 0.003162 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | -0.005582 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | 0.003611 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | -0.005773 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | 0.003732 |
| 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | 0.004435 |
| 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.005860 |
| 3 2 1 2 | 2 1 2 1 | 25 87 | (-) 8625 | -0.003477 |
| 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.004582 |
| 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.005160 |
| 3 2 1 2 | 19 7 1 1 | 19 93 | (-) 9219 | 0.003290 |
| 4 2 2 2 | 9 6 1 1 | 55 92 | (-) 9155 | 0.003668 |
| 1 2 3 2 | 39 6 1 1 | 96 92 | (-) 9196 | 0.003296 |
| 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.004515 |
| 4 2 1 1 | 10 13 1 2 | 10 36 | (+) 15590 | -0.003348 |
| 4 2 1 1 | 2 19 1 2 | 2 42 | (+) 15990 | -0.003150 |
| 3 2 2 1 | 20 14 1 2 | 42 37 | (+) 15690 | 0.004408 |
| 3 2 2 1 | 6 18 1 2 | 28 41 | (-) 15948 | -0.003125 |
| 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.003747 |
| 3 2 2 1 | 12 20 1 2 | 34 43 | (+) 16090 | 0.003107 |
| 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.003368 |
| 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | -0.004114 |
| 4 1 1 2 | 9 26 2 1 | 20 72 | (+) 18048 | -0.004998 |
| 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.003619 |
| 4 1 1 2 | 5 29 2 1 | 16 75 | (-) 18248 | -0.003125 |
| 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.003747 |
| 4 1 1 2 | 8 29 2 1 | 19 75 | (+) 18251 | 0.003150 |
| 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.003640 |
| 3 1 2 2 | 5 23 1 1 | 27 69 | (+) 17851 | -0.003348 |
| 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | 0.004140 |
| 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | -0.005200 |
| 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.005948 |
| 3 1 2 2 | 13 23 1 1 | 35 69 | (+) 17859 | 0.003422 |
| 3 1 2 2 | 11 24 1 1 | 33 70 | (+) 17925 | -0.003317 |
| 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | 0.005064 |
| 3 1 2 2 | 8 25 1 1 | 30 71 | (-) 17990 | 0.004372 |
| 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | 0.004594 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.009399 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.006089 |
| 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | -0.003830 |
| 2 1 3 2 | 20 21 1 1 | 65 67 | (+) 17753 | 0.003312 |
| 2 1 3 2 | 21 23 1 1 | 66 69 | (-) 17890 | -0.003307 |
| 2 1 3 2 | 11 24 1 1 | 56 70 | (+) 17948 | 0.003687 |
| 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.004662 |
| 2 1 3 2 | 12 24 1 1 | 57 70 | (-) 17949 | -0.003652 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (+) 17951 | 0.004408 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.005375 |
| 2 1 3 2 | 6 30 1 1 | 51 76 | (+) 18351 | 0.003107 |
| 2 1 3 2 | 6 30 1 1 | 51 76 | (-) 18351 | -0.003689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.003107
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1142 %
Double Excitation Contribution (+/-): 0.2323 % / 0.6536 %
||T1||/||T2|| : 10.5778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.761951 |
| 1 3 | 3 1 | 60 | | -0.610006 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.023330 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.027293 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.020718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199112
Printed all double excitations greater than 0.018824
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5231674606 14.2361107754
2 0.5268488601 14.3362867520
3 0.5717272700 15.5574904081
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.628458962962725
@@ 4 2 -459.624777563451687
@@ 4 3 -459.579899153492363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1533 %
Double Excitation Contribution : 2.8467 %
||T1||/||T2|| : 5.8420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.693580 |
| 3 2 | 1 1 | 23 | | 0.693582 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.044878 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.050526 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.044878 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.050526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197133
Printed all double excitations greater than 0.033744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2970 %
Double Excitation Contribution : 2.7030 %
||T1||/||T2|| : 5.9997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.693545 |
| 3 2 | 1 1 | 23 | | -0.693540 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.042265 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.042265 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.042265 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.042265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.197279
Printed all double excitations greater than 0.032881
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6473 %
Double Excitation Contribution : 2.3527 %
||T1||/||T2|| : 6.4425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.693579 |
| 3 2 | 2 1 | 24 | | -0.693541 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007365 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.007365 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.009861 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.009218 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.009862 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.009220 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.007143 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.009053 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.012018 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.025219 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.011939 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.008600 |
| 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | -0.009103 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.016229 |
| 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | 0.006424 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.015561 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.025219 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.011939 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.016231 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | -0.006423 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.015562 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.025221 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.016233 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.011940 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | 0.006425 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.015561 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.007144 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.008602 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.009054 |
| 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | 0.009105 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.012018 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.025221 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.016234 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.011940 |
| 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | 0.006424 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.015562 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.007565 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.012936 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.007565 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.007565 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | -0.012936 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | -0.007810 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | -0.012938 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | 0.007812 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | 0.007812 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | -0.007810 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.007565 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.012938 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.013146 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.007626 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.008492 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.008180 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.013903 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.009469 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.010054 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.011398 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.016809 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008285 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.010958 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.008396 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.012909 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.008327 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | 0.007559 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.013143 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.007625 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.009723 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.008724 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.007058 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.009723 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | -0.008530 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | -0.006570 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.008724 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | 0.006979 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.012909 |
| 3 1 2 1 | 22 13 1 2 | 44 56 | 13784 | 0.007356 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.009724 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.008725 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.012718 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.013144 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.007739 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.007625 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.022601 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.011278 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.011158 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.012909 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.011158 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | -0.009643 |
| 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | 0.007471 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.012909 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.011738 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.007059 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | 0.008530 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | 0.006571 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.008724 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | -0.006979 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.011738 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.012718 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.013145 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.007740 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.007626 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.013900 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.009470 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.012910 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.016811 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.010959 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.008397 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.012910 |
| 3 2 2 2 | 21 15 1 1 | 43 101 | 16843 | -0.007356 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.008493 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.009725 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.022597 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.011280 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.011159 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.012910 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.008181 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.010055 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.011399 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.011159 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008285 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | 0.009643 |
| 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | -0.007472 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.012909 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.008327 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | -0.007559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.197633
Printed all double excitations greater than 0.006135
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5110659063 13.9068107317
2 0.5280210841 14.3681845911
3 0.5444952498 14.8164694431
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.640560517266920
@@ 4 2 -459.623605339397841
@@ 4 3 -459.607131173711707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2414 %
Double Excitation Contribution (+/-): 0.1878 % / 0.5708 %
||T1||/||T2|| : 11.4378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.698363 |
| 3 2 | 1 1 | 23 | | 0.698364 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.019569 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.019568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199240
Printed all double excitations greater than 0.017419
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1300 %
Double Excitation Contribution (+/-): 0.1958 % / 0.6742 %
||T1||/||T2|| : 10.6745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.700472 |
| 3 2 | 1 1 | 23 | | -0.700471 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024241 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.024241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199128
Printed all double excitations greater than 0.018655
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4462 %
Double Excitation Contribution (+/-): 0.1253 % / 0.4285 %
||T1||/||T2|| : 13.4003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.694845 |
| 3 2 | 2 1 | 24 | | 0.694839 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003650 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003650 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.004851 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.004506 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.004851 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.004507 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.003376 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.004213 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.006849 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.004223 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.004940 |
| 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | 0.003943 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | (-) 2457 | 0.003115 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.004664 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.011755 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.005771 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | -0.003946 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.006952 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | -0.003063 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.007020 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.004663 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.011755 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | -0.003946 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.006952 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.005771 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | 0.003063 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.007020 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.003376 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.004212 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.006849 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.004940 |
| 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | -0.003943 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.004223 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | (-) 6725 | 0.003115 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | (-) 4654 | 0.003333 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005111 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004932 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.003978 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | 0.003132 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.003970 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.003977 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.006320 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | 0.003857 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | -0.006530 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.006320 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.004864 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | (+) 6750 | 0.003732 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | -0.003857 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003678 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003678 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004932 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | (-) 6490 | -0.003332 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005111 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.004064 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.006092 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.006650 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004242 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (+) 13149 | 0.003951 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.004595 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.003869 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.004796 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | -0.003556 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.005484 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.006600 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.003456 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004024 |
| 4 1 1 1 | 4 9 2 2 | 15 52 | (+) 13483 | -0.003195 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.005437 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | 0.004177 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (+) 13742 | -0.003198 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | 0.004090 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | 0.003715 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.005872 |
| 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | -0.003505 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.003416 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.003487 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.004772 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.004199 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | 0.003839 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | -0.003182 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (+) 13090 | -0.003224 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.004306 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | 0.003452 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.006381 |
| 3 1 2 1 | 2 4 1 2 | 24 47 | (+) 13152 | 0.003139 |
| 3 1 2 1 | 22 13 1 2 | 44 56 | (-) 13784 | 0.003360 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.006212 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.005730 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.006488 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.003780 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.003786 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.011245 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.004040 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.005172 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.004395 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005106 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | (-) 13519 | -0.003874 |
| 2 1 3 1 | 9 9 1 2 | 54 52 | (-) 13522 | 0.003022 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.004514 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.003416 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.004199 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | 0.003838 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | -0.003182 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (+) 16126 | 0.003224 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.004306 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | 0.003453 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (+) 16820 | -0.003139 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.004514 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.006211 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.005730 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.006488 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.003781 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.003786 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.005874 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.006652 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.004594 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.006381 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004242 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.006599 |
| 3 2 2 2 | 10 9 1 1 | 32 95 | (+) 16424 | -0.003950 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | 0.003505 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.005436 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | 0.004177 |
| 3 2 2 2 | 21 15 1 1 | 43 101 | (-) 16843 | 0.003360 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.004065 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.006092 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.003487 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.004772 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.011249 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.004039 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.005171 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.004395 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.003868 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.004795 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | -0.003556 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.005484 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005105 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.003456 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004023 |
| 2 2 3 2 | 14 10 1 1 | 59 96 | (+) 16519 | -0.003195 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | (-) 16578 | -0.003873 |
| 2 2 3 2 | 8 11 1 1 | 53 97 | (-) 16581 | 0.003022 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (+) 16778 | -0.003198 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | 0.004090 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | 0.003715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199445
Printed all double excitations greater than 0.002977
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 132
Number of t2 amplitudes : 21224
Total number of amplitudes in ccsd : 21356
Iter. 1: Coupled cluster RSTAR energy : -460.1516264235224298
Iter. 1: Coupled cluster CCSD energy : -460.1652009421536036
Iter. 2: Coupled cluster CCSD energy : -460.1692508836686670
Iter. 3: Coupled cluster CCSD energy : -460.1692618561132235
Iter. 4: Coupled cluster CCSD energy : -460.1692465473464040
Iter. 5: Coupled cluster CCSD energy : -460.1692461120829876
Iter. 6: Coupled cluster CCSD energy : -460.1692459607377259
Iter. 7: Coupled cluster CCSD energy : -460.1692464060268435
Iter. 8: Coupled cluster CCSD energy : -460.1692464044059534
CCSD energy converged to within 0.10D-07 is -460.169246404406
Final 2-norm of the CC vector function: 1.77969640D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.9280491002
Total RSTAR energy: -460.1516264235
Total CCSD energy: -460.1692464044
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21356
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5199787142 14.1493405743
2 0.5511694163 14.9980827530
3 0.5667710671 15.4226252666
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.649267690160684
@@ 1 2 -459.618076988059158
@@ 1 3 -459.602475337281362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7308 %
Double Excitation Contribution : 3.2692 %
||T1||/||T2|| : 5.4395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.691860 |
| 3 3 | 1 1 | 110 | | -0.691860 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.054408 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.054408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.196704
Printed all double excitations greater than 0.036162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8356 %
Double Excitation Contribution : 5.1644 %
||T1||/||T2|| : 4.2852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.928801 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.052644 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.056898 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.056898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9338
Printed all single excitations greater than 0.194767
Printed all double excitations greater than 0.045451
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6561 %
Double Excitation Contribution : 4.3439 %
||T1||/||T2|| : 4.6927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 45 | | 0.298251 |
| 2 2 | 1 1 | 87 | | 0.637171 |
| 3 3 | 1 1 | 110 | | 0.637171 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.050527 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | -0.072557 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.050527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.195608
Printed all double excitations greater than 0.041684
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4884630148 13.2917547690
2 0.5082315137 13.8296829880
3 0.5089729205 13.8498576918
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.680783389572923
@@ 1 2 -459.661014890665854
@@ 1 3 -459.660273483921912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2707 %
Double Excitation Contribution (+/-): 0.2746 % / 0.4547 %
||T1||/||T2|| : 11.6671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.667935 |
| 3 3 | 1 1 | 110 | | 0.667935 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.032187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.199269
Printed all double excitations greater than 0.017080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2363 %
Double Excitation Contribution (+/-): 0.1890 % / 0.5746 %
||T1||/||T2|| : 11.3995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 1 | 88 | | 0.653516 |
| 3 3 | 2 1 | 111 | | 0.653516 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.005893 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.005508 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.004261 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.005842 |
| 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.004176 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.009651 |
| 2 1 2 1 | 2 5 1 1 | 88 5 | (+) 3833 | -0.004725 |
| 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.004790 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.003665 |
| 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.003523 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | -0.004908 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | -0.005518 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.005104 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | 0.005760 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | -0.003883 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.005397 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | (+) 3963 | -0.004391 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | (-) 3963 | 0.006478 |
| 2 1 2 1 | 7 4 1 2 | 93 47 | (-) 4325 | 0.004516 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | 0.003866 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | 0.004003 |
| 2 1 2 1 | 5 8 1 2 | 91 51 | (+) 4146 | -0.003517 |
| 2 1 2 1 | 2 13 1 2 | 88 56 | (+) 3884 | -0.003932 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.005893 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.005508 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.004261 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.005842 |
| 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.004176 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.009651 |
| 3 1 3 1 | 2 5 1 1 | 111 5 | (+) 6110 | 0.004725 |
| 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.004790 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.003665 |
| 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.003523 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | -0.004908 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | -0.005518 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.005104 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | 0.005760 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | -0.003883 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.005397 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | (+) 6263 | -0.004391 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | (-) 6263 | 0.006478 |
| 3 1 3 1 | 7 4 1 2 | 116 47 | (-) 6717 | 0.004516 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | 0.003866 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | 0.004003 |
| 3 1 3 1 | 5 8 1 2 | 114 51 | (+) 6492 | -0.003517 |
| 3 1 3 1 | 2 13 1 2 | 111 56 | (+) 6161 | -0.003932 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.013107 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | 0.006009 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.007579 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.006166 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.008325 |
| 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.004453 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.006166 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.008325 |
| 3 2 3 2 | 2 2 1 1 | 111 88 | (+) 6193 | -0.004363 |
| 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | -0.007410 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | 0.004271 |
| 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | -0.005042 |
| 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | -0.007410 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | -0.004271 |
| 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | -0.003559 |
| 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.004453 |
| 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | -0.003559 |
| 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | -0.005042 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.013107 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | 0.006009 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.004049 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.004868 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | -0.004977 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.003592 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.004981 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | 0.005605 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.004422 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.014001 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | -0.007169 |
| 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.003531 |
| 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | 0.003758 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | (-) 10078 | 0.008889 |
| 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | -0.003930 |
| 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | -0.004349 |
| 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | 0.008820 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | -0.004725 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.014001 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.007169 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.008889 |
| 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | 0.004349 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | -0.008820 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.003635 |
| 1 1 2 2 | 11 5 1 1 | 57 51 | (-) 10425 | -0.003862 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.003635 |
| 4 1 3 2 | 3 5 1 1 | 92 51 | (+) 13015 | -0.010859 |
| 4 1 3 2 | 3 10 1 1 | 92 56 | (+) 13020 | 0.003727 |
| 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.010859 |
| 4 1 3 2 | 2 11 1 1 | 91 57 | (+) 12930 | 0.003727 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | -0.003862 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.004049 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.004868 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | -0.004977 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.003592 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | -0.004725 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.014001 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.007169 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.008889 |
| 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | 0.004349 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | -0.008820 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.004981 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | 0.005605 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.004422 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.014001 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | 0.007169 |
| 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.003531 |
| 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | 0.003758 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | (-) 15744 | -0.008889 |
| 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | -0.003930 |
| 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | 0.004349 |
| 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | -0.008820 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | -0.003862 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.003635 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.003635 |
| 1 1 3 3 | 11 5 1 1 | 68 62 | (-) 16168 | -0.003862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9267
Printed all single excitations greater than 0.199235
Printed all double excitations greater than 0.003495
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0367 %
Double Excitation Contribution (+/-): 0.1753 % / 0.7880 %
||T1||/||T2|| : 10.1394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.697268 |
| 3 3 | 1 1 | 110 | | -0.697268 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.040555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199034
Printed all double excitations greater than 0.019630
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3733921682 10.1605177494
2 0.4422506334 12.0342519019
3 0.4922055058 13.3935931281
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.795854236223306
@@ 2 2 -459.726995771030772
@@ 2 3 -459.677040898624625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2078 %
Double Excitation Contribution : 3.7922 %
||T1||/||T2|| : 5.0368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.961257 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.079352 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.057101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.196171
Printed all double excitations greater than 0.038947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3645 %
Double Excitation Contribution : 3.6355 %
||T1||/||T2|| : 5.1485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.697869 |
| 1 2 | 3 1 | 49 | | 0.622200 |
| 1 2 | 4 1 | 50 | | 0.218894 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.045890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.196331
Printed all double excitations greater than 0.038134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0159 %
Double Excitation Contribution : 3.9841 %
||T1||/||T2|| : 4.9091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | -0.663156 |
| 1 2 | 3 1 | 49 | | 0.696185 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.044185 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.058079 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | -0.043084 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.056321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.195975
Printed all double excitations greater than 0.039921
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3630487045 9.8790577845
2 0.4060732423 11.0498150138
3 0.4831052340 13.1459621366
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.806197699926201
@@ 2 2 -459.763173162100372
@@ 2 3 -459.686141170393739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9115 %
Double Excitation Contribution (+/-): 0.2380 % / 0.8505 %
||T1||/||T2|| : 9.5325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.957914 |
| 1 2 | 4 1 | 50 | | 0.218199 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.033552 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.021435 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.028615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.020866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1785 %
Double Excitation Contribution (+/-): 0.1491 % / 0.6725 %
||T1||/||T2|| : 10.9874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.587672 |
| 1 2 | 3 1 | 49 | | 0.719150 |
| 1 2 | 4 1 | 50 | | 0.268358 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003857 |
| 2 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.007070 |
| 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.008266 |
| 2 1 1 1 | 10 37 1 1 | 10 37 | (-) 3610 | -0.003762 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | -0.005243 |
| 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | -0.006135 |
| 2 1 1 1 | 9 20 1 2 | 9 63 | (-) 6209 | -0.004207 |
| 2 1 1 1 | 13 20 1 2 | 13 63 | (-) 6213 | 0.003972 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.008942 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.012354 |
| 2 1 1 1 | 16 21 1 2 | 16 64 | (+) 6316 | -0.003669 |
| 2 1 1 1 | 16 21 1 2 | 16 64 | (-) 6316 | 0.003746 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (+) 6317 | 0.004690 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.006419 |
| 2 1 1 1 | 19 21 1 2 | 19 64 | (-) 6319 | 0.004368 |
| 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.006006 |
| 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.007703 |
| 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.005017 |
| 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | 0.005285 |
| 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.003824 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.014867 |
| 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.008992 |
| 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.005760 |
| 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005394 |
| 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | 0.005344 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.005782 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.011997 |
| 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.003922 |
| 2 1 1 1 | 17 23 1 2 | 17 66 | (-) 6517 | -0.003744 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | 0.004684 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | 0.010041 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.005473 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.012504 |
| 2 1 1 1 | 4 24 1 2 | 4 67 | (-) 6604 | 0.004444 |
| 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.006359 |
| 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | 0.006654 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.009177 |
| 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.003671 |
| 2 1 1 1 | 12 25 1 2 | 12 68 | (+) 6712 | 0.004178 |
| 2 1 1 1 | 15 25 1 2 | 15 68 | (+) 6715 | 0.003644 |
| 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | 0.003799 |
| 2 1 1 1 | 20 26 1 2 | 20 69 | (-) 6820 | -0.005333 |
| 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | 0.005549 |
| 2 1 1 1 | 20 26 2 2 | 43 69 | (-) 6843 | -0.004753 |
| 2 1 1 1 | 9 27 1 2 | 9 70 | (-) 6909 | -0.004657 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | -0.005437 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | 0.003700 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | -0.005634 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | 0.004068 |
| 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | 0.005148 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.006167 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.006717 |
| 2 1 1 1 | 5 31 1 2 | 5 74 | (-) 7305 | -0.004078 |
| 2 1 1 1 | 6 31 1 2 | 6 74 | (-) 7306 | -0.003832 |
| 2 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | 0.004342 |
| 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.004285 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (+) 3170 | -0.004022 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.007962 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.004779 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.009392 |
| 1 1 2 1 | 26 32 1 1 | 72 32 | (-) 3172 | -0.003796 |
| 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | 0.005120 |
| 1 1 2 1 | 11 33 1 1 | 57 33 | (+) 3257 | -0.003708 |
| 1 1 2 1 | 11 33 1 1 | 57 33 | (-) 3257 | -0.005471 |
| 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | -0.005385 |
| 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | -0.005149 |
| 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | -0.006145 |
| 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.003791 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.005166 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.003670 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.005068 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | -0.006694 |
| 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.005467 |
| 1 1 2 1 | 7 20 1 2 | 53 63 | (-) 6253 | -0.004829 |
| 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.007529 |
| 1 1 2 1 | 14 20 1 2 | 60 63 | (-) 6260 | 0.004247 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.004282 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.006499 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.005539 |
| 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | -0.004810 |
| 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | -0.007301 |
| 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.004837 |
| 1 1 2 1 | 2 22 1 2 | 48 65 | (-) 6448 | 0.003712 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.006878 |
| 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005394 |
| 1 1 2 1 | 11 23 1 2 | 57 66 | (-) 6557 | 0.003946 |
| 1 1 2 1 | 2 24 1 2 | 48 67 | (-) 6648 | 0.004328 |
| 1 1 2 1 | 43 24 1 2 | 89 67 | (-) 6689 | 0.004812 |
| 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | -0.005228 |
| 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.006284 |
| 1 1 2 1 | 27 29 1 2 | 73 72 | (-) 7173 | -0.004090 |
| 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.006094 |
| 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.006934 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.016695 |
| 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | 0.006880 |
| 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.007263 |
| 4 1 3 1 | 7 20 1 2 | 96 63 | (-) 6296 | -0.004368 |
| 4 1 3 1 | 8 20 1 2 | 97 63 | (-) 6297 | 0.004361 |
| 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | -0.003924 |
| 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | 0.005920 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.003671 |
| 2 3 1 3 | 13 10 2 1 | 36 119 | (-) 11836 | 0.004672 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (+) 11837 | -0.004178 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.006267 |
| 2 3 1 3 | 17 10 2 1 | 40 119 | (+) 11840 | 0.003644 |
| 2 3 1 3 | 18 10 2 1 | 41 119 | (-) 11841 | -0.004266 |
| 2 3 1 3 | 2 11 2 1 | 25 120 | (-) 11925 | 0.004078 |
| 2 3 1 3 | 3 11 2 1 | 26 120 | (-) 11926 | 0.003832 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | -0.004684 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | -0.010041 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.005473 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.012504 |
| 1 3 2 3 | 6 9 1 1 | 52 118 | (-) 11752 | -0.004444 |
| 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | 0.006094 |
| 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.006934 |
| 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | -0.006654 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.009177 |
| 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | -0.004810 |
| 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | -0.005517 |
| 4 3 1 1 | 1 14 2 2 | 12 37 | (-) 15660 | -0.003952 |
| 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.006126 |
| 4 3 1 1 | 6 20 1 2 | 6 43 | (-) 16062 | 0.004253 |
| 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | 0.003824 |
| 3 3 2 1 | 13 12 1 2 | 35 35 | (-) 15547 | -0.003803 |
| 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | 0.005799 |
| 3 3 2 1 | 17 18 1 2 | 39 41 | (-) 15959 | -0.004368 |
| 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005394 |
| 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | 0.005456 |
| 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.006359 |
| 2 3 3 1 | 14 1 1 1 | 59 1 | (-) 13259 | -0.004207 |
| 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.005017 |
| 2 3 3 1 | 14 17 1 1 | 59 17 | (-) 14347 | -0.004328 |
| 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | -0.005254 |
| 2 3 3 1 | 22 13 1 2 | 67 36 | (-) 15647 | 0.004670 |
| 3 1 2 3 | 5 18 1 1 | 27 75 | (-) 18259 | -0.004368 |
| 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.199177
Printed all double excitations greater than 0.003626
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9034 %
Double Excitation Contribution (+/-): 0.2213 % / 0.8753 %
||T1||/||T2|| : 9.4969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.764344 |
| 1 2 | 3 1 | 49 | | -0.603744 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.024721 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.030048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198900
Printed all double excitations greater than 0.020944
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3733921682 10.1605177494
2 0.4422506334 12.0342519019
3 0.4922055058 13.3935931281
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.795854236223477
@@ 3 2 -459.726995771030943
@@ 3 3 -459.677040898624796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2078 %
Double Excitation Contribution : 3.7922 %
||T1||/||T2|| : 5.0368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.961257 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.057101 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.079352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.196171
Printed all double excitations greater than 0.038947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3645 %
Double Excitation Contribution : 3.6355 %
||T1||/||T2|| : 5.1485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.697869 |
| 1 3 | 3 1 | 60 | | 0.622200 |
| 1 3 | 4 1 | 61 | | 0.218894 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.045890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.196331
Printed all double excitations greater than 0.038134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0159 %
Double Excitation Contribution : 3.9841 %
||T1||/||T2|| : 4.9091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | -0.663156 |
| 1 3 | 3 1 | 60 | | 0.696185 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | -0.043084 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.044185 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.056321 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.058079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.195975
Printed all double excitations greater than 0.039921
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3630487045 9.8790577845
2 0.4060732423 11.0498150138
3 0.4831052340 13.1459621365
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.806197699926372
@@ 3 2 -459.763173162100486
@@ 3 3 -459.686141170393910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9115 %
Double Excitation Contribution (+/-): 0.2380 % / 0.8505 %
||T1||/||T2|| : 9.5325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.957914 |
| 1 3 | 4 1 | 61 | | 0.218199 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.028615 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.033552 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.021435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.020866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1785 %
Double Excitation Contribution (+/-): 0.1491 % / 0.6725 %
||T1||/||T2|| : 10.9874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.587672 |
| 1 3 | 3 1 | 60 | | 0.719150 |
| 1 3 | 4 1 | 61 | | 0.268358 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003857 |
| 3 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.007070 |
| 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.008266 |
| 3 1 1 1 | 10 37 1 1 | 10 37 | (-) 3610 | -0.003762 |
| 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.006654 |
| 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.009177 |
| 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | 0.006094 |
| 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.006934 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.005166 |
| 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.005068 |
| 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.003791 |
| 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | -0.006694 |
| 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.005467 |
| 3 1 1 1 | 5 35 1 2 | 5 78 | (-) 7705 | -0.004829 |
| 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.007529 |
| 3 1 1 1 | 12 35 1 2 | 12 78 | (-) 7712 | 0.004247 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.012354 |
| 3 1 1 1 | 22 35 2 2 | 45 78 | (-) 7745 | 0.003746 |
| 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.006419 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.004282 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.006499 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.005539 |
| 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | 0.004810 |
| 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | -0.007301 |
| 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | -0.003924 |
| 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | 0.005920 |
| 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.005760 |
| 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005394 |
| 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | 0.005344 |
| 3 1 1 1 | 9 38 2 2 | 32 81 | (-) 8032 | 0.003946 |
| 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | -0.005228 |
| 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.006717 |
| 4 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | 0.004078 |
| 4 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.003832 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | -0.005243 |
| 4 1 2 1 | 2 35 1 2 | 48 78 | (-) 7748 | 0.004368 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | -0.004684 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | -0.010041 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.005473 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.012504 |
| 4 1 2 1 | 10 38 1 2 | 56 81 | (-) 8056 | -0.004444 |
| 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.006359 |
| 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.004285 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (+) 3170 | -0.004022 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.007962 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.004779 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.009392 |
| 1 1 3 1 | 15 32 1 1 | 72 32 | (-) 3172 | -0.003796 |
| 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | 0.005120 |
| 1 1 3 1 | 23 33 1 1 | 80 33 | (+) 3280 | -0.003708 |
| 1 1 3 1 | 23 33 1 1 | 80 33 | (-) 3280 | -0.005471 |
| 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | -0.005385 |
| 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | -0.005149 |
| 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | -0.006145 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | -0.004684 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | -0.010041 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.005473 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.012504 |
| 1 1 3 1 | 19 18 1 2 | 76 61 | (-) 6076 | -0.004444 |
| 1 1 3 1 | 26 19 1 2 | 83 62 | (-) 6183 | 0.004672 |
| 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.006267 |
| 1 1 3 1 | 31 19 1 2 | 88 62 | (-) 6188 | -0.004266 |
| 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | -0.006135 |
| 1 1 3 1 | 4 34 1 2 | 61 77 | (-) 7661 | 0.004207 |
| 1 1 3 1 | 8 34 1 2 | 65 77 | (-) 7665 | 0.003972 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.016695 |
| 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | 0.006880 |
| 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.007263 |
| 1 1 3 1 | 14 35 1 2 | 71 78 | (-) 7771 | -0.004368 |
| 1 1 3 1 | 15 35 1 2 | 72 78 | (-) 7772 | 0.004361 |
| 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.006006 |
| 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.007703 |
| 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.005017 |
| 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | 0.005285 |
| 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.003824 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.011997 |
| 1 1 3 1 | 20 36 1 2 | 77 79 | (-) 7877 | 0.003712 |
| 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.006878 |
| 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005394 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.014867 |
| 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.008992 |
| 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.003922 |
| 1 1 3 1 | 12 37 1 2 | 69 80 | (-) 7969 | -0.003744 |
| 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | -0.006654 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.009177 |
| 1 1 3 1 | 43 38 1 2 | 100 81 | (-) 8100 | 0.004328 |
| 1 1 3 1 | 7 39 1 2 | 64 82 | (-) 8164 | -0.004812 |
| 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | 0.003799 |
| 1 1 3 1 | 15 40 1 2 | 72 83 | (-) 8272 | -0.004753 |
| 1 1 3 1 | 38 40 1 2 | 95 83 | (-) 8295 | -0.005333 |
| 1 1 3 1 | 4 41 1 2 | 61 84 | (-) 8361 | -0.004657 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | -0.005437 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | 0.003700 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | -0.005634 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | 0.004068 |
| 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | 0.005148 |
| 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.006284 |
| 3 2 1 2 | 2 1 2 1 | 25 87 | (-) 8625 | -0.004090 |
| 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.006094 |
| 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.006934 |
| 4 2 2 2 | 11 2 1 1 | 57 88 | (-) 8757 | 0.004078 |
| 4 2 2 2 | 9 6 1 1 | 55 92 | (-) 9155 | 0.004342 |
| 1 2 3 2 | 1 2 1 1 | 58 88 | (-) 8758 | 0.003832 |
| 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.006359 |
| 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | 0.003824 |
| 4 2 1 1 | 2 19 1 2 | 2 42 | (+) 15990 | -0.003644 |
| 3 2 2 1 | 12 18 1 1 | 34 18 | (-) 14390 | -0.004328 |
| 3 2 2 1 | 20 14 1 2 | 42 37 | (+) 15690 | 0.004178 |
| 3 2 2 1 | 6 18 1 2 | 28 41 | (-) 15948 | -0.004368 |
| 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005394 |
| 2 2 3 1 | 3 1 1 1 | 48 1 | (-) 13248 | -0.004207 |
| 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.005017 |
| 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | -0.004810 |
| 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.003671 |
| 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | -0.005517 |
| 4 1 1 2 | 9 26 2 1 | 20 72 | (+) 18048 | -0.004690 |
| 4 1 1 2 | 5 29 2 1 | 16 75 | (-) 18248 | -0.004368 |
| 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005394 |
| 4 1 1 2 | 8 29 2 1 | 19 75 | (+) 18251 | 0.003644 |
| 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.003670 |
| 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | 0.005254 |
| 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | -0.005549 |
| 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.006167 |
| 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | 0.005799 |
| 3 1 2 2 | 8 25 1 1 | 30 71 | (-) 17990 | 0.004670 |
| 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | 0.005456 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.008942 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.005782 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.003671 |
| 2 1 3 2 | 21 23 1 1 | 66 69 | (-) 17890 | -0.003803 |
| 2 1 3 2 | 11 24 1 1 | 56 70 | (+) 17948 | 0.003669 |
| 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.004837 |
| 2 1 3 2 | 12 24 1 1 | 57 70 | (-) 17949 | -0.003952 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (+) 17951 | 0.004178 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.006126 |
| 2 1 3 2 | 6 30 1 1 | 51 76 | (-) 18351 | -0.004253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.199177
Printed all double excitations greater than 0.003626
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9034 %
Double Excitation Contribution (+/-): 0.2213 % / 0.8753 %
||T1||/||T2|| : 9.4969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.764344 |
| 1 3 | 3 1 | 60 | | -0.603744 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.024721 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.030048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198900
Printed all double excitations greater than 0.020944
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5199792254 14.1493544847
2 0.5236891824 14.2503075496
3 0.5657009137 15.3935049097
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.649267178964919
@@ 4 2 -459.645557221978720
@@ 4 3 -459.603545490738099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0795 %
Double Excitation Contribution : 3.9205 %
||T1||/||T2|| : 4.9505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.689527 |
| 3 2 | 1 1 | 23 | | 0.689527 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.049464 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.058985 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.049464 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.058985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196040
Printed all double excitations greater than 0.039600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2838 %
Double Excitation Contribution : 3.7162 %
||T1||/||T2|| : 5.0901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.689548 |
| 3 2 | 1 1 | 23 | | -0.689548 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.046642 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.046642 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.046642 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.046642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196249
Printed all double excitations greater than 0.038555
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3571 %
Double Excitation Contribution : 3.6429 %
||T1||/||T2|| : 5.1430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.688612 |
| 3 2 | 2 1 | 24 | | -0.688577 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007722 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.007722 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.009338 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.010826 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.009339 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.010827 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.008925 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.010925 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.016288 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.030532 |
| 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | 0.007941 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.015813 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.011520 |
| 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | -0.011495 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | -0.008177 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.021758 |
| 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | -0.008661 |
| 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | 0.009058 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.019031 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.030532 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.015813 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.021759 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | -0.009059 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.019031 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.030533 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.021759 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.015813 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | 0.009059 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.019031 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.008925 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.011520 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.010925 |
| 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | 0.011496 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.016289 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.008178 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.030533 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.021759 |
| 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | 0.008662 |
| 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | -0.007941 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.015814 |
| 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | 0.009059 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.019032 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.011398 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.014923 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.011398 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.011398 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | -0.014923 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | -0.007879 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | -0.014923 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | 0.007880 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | 0.007880 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | -0.007879 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.011398 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.014924 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.019221 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.011647 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.011154 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.012162 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.014988 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.009596 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.010584 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.012944 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.018704 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.007950 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.011136 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.008776 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.018314 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.009041 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | 0.008427 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.019221 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.011647 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.016122 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.011621 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.008837 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.016122 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | -0.011413 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.011621 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | 0.008689 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.018314 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.016122 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.011621 |
| 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.009802 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | -0.007879 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.016964 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.019220 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.009693 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.011647 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.030990 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.015583 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.013746 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.018314 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.010113 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | -0.007991 |
| 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | 0.007655 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.018314 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.013384 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.008838 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | 0.007880 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | 0.011414 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.011621 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | -0.008690 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.013385 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.016965 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.019221 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.009694 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.011647 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.014989 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.009597 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.018315 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.018705 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.011136 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.008777 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.018315 |
| 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.009802 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.011154 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.016123 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.030992 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.015584 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.013747 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.018315 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.012163 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.010585 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.012945 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.010113 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.007950 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | 0.007991 |
| 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | -0.007655 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.018314 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.009042 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | -0.008428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.196323
Printed all double excitations greater than 0.007635
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5089716323 13.8498226382
2 0.5242999571 14.2669275731
3 0.5406479638 14.7117794656
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.660274772115088
@@ 4 2 -459.644946447336679
@@ 4 3 -459.628598440596022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0367 %
Double Excitation Contribution (+/-): 0.1753 % / 0.7881 %
||T1||/||T2|| : 10.1393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.697264 |
| 3 2 | 1 1 | 23 | | 0.697264 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.022206 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.022206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199034
Printed all double excitations greater than 0.019630
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8530 %
Double Excitation Contribution (+/-): 0.1876 % / 0.9594 %
||T1||/||T2|| : 9.2835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.699333 |
| 3 2 | 1 1 | 23 | | -0.699333 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.028409 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.028409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198850
Printed all double excitations greater than 0.021420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2049 %
Double Excitation Contribution (+/-): 0.1300 % / 0.6651 %
||T1||/||T2|| : 11.1704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.693934 |
| 3 2 | 2 1 | 24 | | 0.693934 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003889 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003889 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.005148 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.005551 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.005148 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.005551 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.004349 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.004871 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.004171 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.007583 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.005273 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.005401 |
| 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | 0.004350 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.004486 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.015363 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008006 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | -0.004271 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.010222 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | -0.004505 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.009081 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.004486 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.015363 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | -0.004271 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.010222 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008006 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | 0.004505 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.009081 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.004349 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.004871 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.004171 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.007583 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.005401 |
| 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | -0.004350 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.005273 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005636 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.005159 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.006113 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | 0.004365 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.004197 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.006113 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.007639 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | 0.004232 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | -0.006372 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.007639 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.005252 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | (+) 6750 | 0.004022 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | -0.004232 |
| 4 1 2 2 | 5 23 1 1 | 51 69 | (-) 6851 | -0.003599 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003755 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003755 |
| 1 1 3 2 | 1 16 1 1 | 58 62 | (-) 6158 | -0.003599 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.005159 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005636 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.005462 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.006296 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | 0.004084 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.007731 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004533 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (-) 13148 | 0.003596 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.004891 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.003668 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.005345 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | -0.003668 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.006576 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.006920 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.003698 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004149 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.005717 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | 0.004552 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | 0.004786 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | 0.004408 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.005001 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.004469 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.003800 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.008319 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.005728 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | 0.003624 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.005967 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | 0.004385 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009339 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.003950 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.008616 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.005985 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.009953 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.004923 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.005872 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.015325 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005369 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006453 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006002 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005049 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003819 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.004824 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.004469 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.003950 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.005728 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | 0.003624 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.005967 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | 0.004385 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.004824 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.008616 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.005985 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.009953 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.004923 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.005872 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.005001 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.007731 |
| 3 2 2 2 | 19 5 1 1 | 41 91 | (-) 16161 | 0.003596 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.004891 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009339 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004533 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.006920 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.005717 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | 0.004552 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.005462 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.006296 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.003800 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.008319 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.015325 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005369 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006453 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006002 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | 0.004084 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.003668 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.005345 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | -0.003668 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.006576 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005049 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.003698 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004149 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003819 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | 0.004786 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | 0.004408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199203
Printed all double excitations greater than 0.003567
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 132
Number of t2 amplitudes : 21224
Total number of amplitudes in ccsd : 21356
Iter. 1: Coupled cluster RSTAR energy : -460.1692464044059534
Iter. 1: Coupled cluster CC3 energy : -460.1777996242971085
Iter. 2: Coupled cluster CC3 energy : -460.1782601957251586
Iter. 3: Coupled cluster CC3 energy : -460.1783618966586573
Iter. 4: Coupled cluster CC3 energy : -460.1783634905868325
Iter. 5: Coupled cluster CC3 energy : -460.1783617011193996
Iter. 6: Coupled cluster CC3 energy : -460.1783619261449871
Iter. 7: Coupled cluster CC3 energy : -460.1783620006422098
Iter. 8: Coupled cluster CC3 energy : -460.1783620047330601
CC3 energy converged to within 0.10D-07 is -460.178362004733
Final 2-norm of the CC vector function: 5.31568968D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.9280491002
Total RSTAR energy: -460.1692464044
Total CC3 energy: -460.1783620047
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21356
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.566771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5181414950 14.0993472947
2 0.5483390545 14.9210646882
3 0.5634696426 15.3327889366
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.660220509763406
@@ 1 2 -459.630022950274963
@@ 1 3 -459.614892362090416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1861 %
Double Excitation Contribution : 3.8139 %
||T1||/||T2|| : 5.0219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.689929 |
| 3 3 | 1 1 | 110 | | -0.689929 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060339 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.196149
Printed all double excitations greater than 0.039059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4719 %
Double Excitation Contribution : 6.5281 %
||T1||/||T2|| : 3.7840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.925030 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.060702 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.068859 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.052839 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.068859 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.052839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.193362
Printed all double excitations greater than 0.051100
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6630 %
Double Excitation Contribution : 5.3370 %
||T1||/||T2|| : 4.2116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 45 | | 0.285283 |
| 2 2 | 1 1 | 87 | | 0.640465 |
| 3 3 | 1 1 | 110 | | 0.640465 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.057385 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | -0.087462 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.057385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.194590
Printed all double excitations greater than 0.046204
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= 0.563470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.518145 14.099448
2 0.548340 14.921086
3 0.563470 15.332796
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.614892112508358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1868 %
Double Excitation Contribution : 3.8132 %
||T1||/||T2|| : 5.0224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.689932 |
| 3 3 | 1 1 | 110 | | -0.689932 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060330 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.196150
Printed all double excitations greater than 0.039055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4719 %
Double Excitation Contribution : 6.5281 %
||T1||/||T2|| : 3.7840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.925027 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.060702 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.068859 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.052839 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.068859 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.052839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.193362
Printed all double excitations greater than 0.051100
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6629 %
Double Excitation Contribution : 5.3371 %
||T1||/||T2|| : 4.2115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 45 | | 0.285284 |
| 2 2 | 1 1 | 87 | | 0.640460 |
| 3 3 | 1 1 | 110 | | 0.640460 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.057385 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | -0.087461 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.057385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.194590
Printed all double excitations greater than 0.046204
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= 0.548340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.518164 14.099947
2 0.548362 14.921688
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.630000045032489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1900 %
Double Excitation Contribution : 3.8100 %
||T1||/||T2|| : 5.0246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.689945 |
| 3 3 | 1 1 | 110 | | -0.689945 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060289 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.196153
Printed all double excitations greater than 0.039038
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4817 %
Double Excitation Contribution : 6.5183 %
||T1||/||T2|| : 3.7870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.925084 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.060645 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.068759 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.052787 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.068759 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.052787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.193372
Printed all double excitations greater than 0.051062
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.518164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.518199 14.100924
Converged root to diff. -0.000036 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.660162553173393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1967 %
Double Excitation Contribution : 3.8033 %
||T1||/||T2|| : 5.0292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.689969 |
| 3 3 | 1 1 | 110 | | -0.689969 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060207 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.196160
Printed all double excitations greater than 0.039004
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.508973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4878994702 13.2764199382
2 0.5075945829 13.8123512191
3 0.5079407006 13.8217695594
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.690462534579240
@@ 1 2 -459.670767421797962
@@ 1 3 -459.670421304152740
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1458 %
Double Excitation Contribution (+/-): 0.3408 % / 0.5134 %
||T1||/||T2|| : 10.7736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.668394 |
| 3 3 | 1 1 | 110 | | 0.668394 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.037663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.199144
Printed all double excitations greater than 0.018484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8506 %
Double Excitation Contribution (+/-): 0.2098 % / 0.9396 %
||T1||/||T2|| : 9.2738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.696703 |
| 3 3 | 1 1 | 110 | | -0.696703 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.046992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198847
Printed all double excitations greater than 0.021442
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1297 %
Double Excitation Contribution (+/-): 0.2188 % / 0.6515 %
||T1||/||T2|| : 10.6724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 1 | 88 | | 0.652970 |
| 3 3 | 2 1 | 111 | | 0.652970 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.006586 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.006089 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.004723 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.006485 |
| 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.004380 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.010466 |
| 2 1 2 1 | 2 5 1 1 | 88 5 | (+) 3833 | -0.005060 |
| 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.005037 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.004603 |
| 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.004043 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | -0.005436 |
| 2 1 2 1 | 1 3 1 2 | 87 46 | (+) 3787 | -0.003960 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | -0.006350 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.005655 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | 0.006194 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | -0.004096 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.005551 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | (+) 3963 | -0.004741 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | (-) 3963 | 0.006951 |
| 2 1 2 1 | 7 4 1 2 | 93 47 | (-) 4325 | 0.004673 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | 0.004278 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | 0.004392 |
| 2 1 2 1 | 2 13 1 2 | 88 56 | (+) 3884 | -0.004173 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.006586 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.006089 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.004723 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.006485 |
| 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.004380 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.010466 |
| 3 1 3 1 | 2 5 1 1 | 111 5 | (+) 6110 | 0.005060 |
| 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.005037 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.004603 |
| 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.004043 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | -0.005436 |
| 3 1 3 1 | 1 3 1 2 | 110 46 | (+) 6041 | -0.003960 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | -0.006350 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.005655 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | 0.006194 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | -0.004096 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.005551 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | (+) 6263 | -0.004741 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | (-) 6263 | 0.006951 |
| 3 1 3 1 | 7 4 1 2 | 116 47 | (-) 6717 | 0.004673 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | 0.004278 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | 0.004392 |
| 3 1 3 1 | 2 13 1 2 | 111 56 | (+) 6161 | -0.004173 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.014481 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | 0.006291 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.008460 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.007245 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.009548 |
| 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.004667 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.007245 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.009548 |
| 3 2 3 2 | 2 2 1 1 | 111 88 | (+) 6193 | -0.004853 |
| 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | -0.008135 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | 0.004574 |
| 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | -0.005275 |
| 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | -0.008135 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | -0.004574 |
| 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.004667 |
| 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | -0.005275 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.014481 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | 0.006291 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.004101 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.005134 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | -0.005071 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.003791 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.005333 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | 0.006107 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.004693 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.014975 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | -0.007434 |
| 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | 0.003767 |
| 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.004027 |
| 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | 0.004223 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | (-) 10078 | 0.009679 |
| 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | -0.004154 |
| 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | -0.004495 |
| 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | 0.009109 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | -0.005060 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.014975 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.007434 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | -0.003767 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.009679 |
| 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | 0.004495 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | -0.009109 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.004495 |
| 1 1 2 2 | 11 5 1 1 | 57 51 | (-) 10425 | -0.003954 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.004495 |
| 4 1 3 2 | 3 5 1 1 | 92 51 | (+) 13015 | -0.011403 |
| 4 1 3 2 | 3 10 1 1 | 92 56 | (+) 13020 | 0.003815 |
| 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.011403 |
| 4 1 3 2 | 2 11 1 1 | 91 57 | (+) 12930 | 0.003815 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | -0.003954 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.004101 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.005134 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | -0.005071 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.003791 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | -0.005060 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.014975 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.007434 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | -0.003767 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.009679 |
| 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | 0.004495 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | -0.009109 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.005333 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | 0.006107 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.004693 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.014975 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | 0.007434 |
| 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | -0.003767 |
| 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.004027 |
| 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | 0.004223 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | (-) 15744 | -0.009679 |
| 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | -0.004154 |
| 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | 0.004495 |
| 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | -0.009109 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | -0.003954 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.004495 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.004495 |
| 1 1 3 3 | 11 5 1 1 | 68 62 | (-) 16168 | -0.003954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9264
Printed all single excitations greater than 0.199128
Printed all double excitations greater than 0.003732
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= 0.507941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.487899 13.276413
2 0.507594 13.812343
3 0.507941 13.821773
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 -459.670421159742602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1458 %
Double Excitation Contribution (+/-): 0.3408 % / 0.5134 %
||T1||/||T2|| : 10.7736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.668395 |
| 3 3 | 1 1 | 110 | | 0.668395 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.037663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.199144
Printed all double excitations greater than 0.018484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8506 %
Double Excitation Contribution (+/-): 0.2098 % / 0.9396 %
||T1||/||T2|| : 9.2738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.696703 |
| 3 3 | 1 1 | 110 | | -0.696703 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.046992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198847
Printed all double excitations greater than 0.021442
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1297 %
Double Excitation Contribution (+/-): 0.2188 % / 0.6515 %
||T1||/||T2|| : 10.6724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 1 | 88 | | 0.652970 |
| 3 3 | 2 1 | 111 | | 0.652970 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.006586 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.006089 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.004723 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.006485 |
| 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.004380 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.010466 |
| 2 1 2 1 | 2 5 1 1 | 88 5 | (+) 3833 | -0.005060 |
| 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.005037 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.004603 |
| 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.004043 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | -0.005436 |
| 2 1 2 1 | 1 3 1 2 | 87 46 | (+) 3787 | -0.003960 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | -0.006350 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.005655 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | 0.006194 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | -0.004096 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.005551 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | (+) 3963 | -0.004741 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | (-) 3963 | 0.006951 |
| 2 1 2 1 | 7 4 1 2 | 93 47 | (-) 4325 | 0.004673 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | 0.004278 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | 0.004392 |
| 2 1 2 1 | 2 13 1 2 | 88 56 | (+) 3884 | -0.004173 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.006586 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.006089 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.004723 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.006485 |
| 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.004380 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.010466 |
| 3 1 3 1 | 2 5 1 1 | 111 5 | (+) 6110 | 0.005060 |
| 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.005037 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.004603 |
| 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.004043 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | -0.005436 |
| 3 1 3 1 | 1 3 1 2 | 110 46 | (+) 6041 | -0.003960 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | -0.006350 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.005655 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | 0.006194 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | -0.004096 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.005551 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | (+) 6263 | -0.004741 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | (-) 6263 | 0.006951 |
| 3 1 3 1 | 7 4 1 2 | 116 47 | (-) 6717 | 0.004673 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | 0.004278 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | 0.004392 |
| 3 1 3 1 | 2 13 1 2 | 111 56 | (+) 6161 | -0.004173 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.014481 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | 0.006291 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.008460 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.007245 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.009548 |
| 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.004667 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.007245 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.009548 |
| 3 2 3 2 | 2 2 1 1 | 111 88 | (+) 6193 | -0.004853 |
| 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | -0.008135 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | 0.004574 |
| 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | -0.005275 |
| 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | -0.008135 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | -0.004574 |
| 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.004667 |
| 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | -0.005275 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.014481 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | 0.006291 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.004101 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.005134 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | -0.005071 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.003791 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.005333 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | 0.006107 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.004693 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.014975 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | -0.007434 |
| 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | 0.003767 |
| 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.004027 |
| 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | 0.004223 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | (-) 10078 | 0.009679 |
| 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | -0.004154 |
| 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | -0.004495 |
| 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | 0.009109 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | -0.005060 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.014975 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.007434 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | -0.003767 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.009679 |
| 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | 0.004495 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | -0.009109 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.004495 |
| 1 1 2 2 | 11 5 1 1 | 57 51 | (-) 10425 | -0.003954 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.004495 |
| 4 1 3 2 | 3 5 1 1 | 92 51 | (+) 13015 | -0.011403 |
| 4 1 3 2 | 3 10 1 1 | 92 56 | (+) 13020 | 0.003815 |
| 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.011403 |
| 4 1 3 2 | 2 11 1 1 | 91 57 | (+) 12930 | 0.003815 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | -0.003954 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.004101 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.005134 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | -0.005071 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.003791 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | -0.005060 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.014975 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.007434 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | -0.003767 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.009679 |
| 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | 0.004495 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | -0.009109 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.005333 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | 0.006107 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.004693 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.014975 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | 0.007434 |
| 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | -0.003767 |
| 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.004027 |
| 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | 0.004223 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | (-) 15744 | -0.009679 |
| 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | -0.004154 |
| 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | 0.004495 |
| 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | -0.009109 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | -0.003954 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.004495 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.004495 |
| 1 1 3 3 | 11 5 1 1 | 68 62 | (-) 16168 | -0.003954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9264
Printed all single excitations greater than 0.199128
Printed all double excitations greater than 0.003732
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= 0.507594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.487899 13.276411
2 0.507594 13.812340
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 -459.670767819225489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1458 %
Double Excitation Contribution (+/-): 0.3408 % / 0.5134 %
||T1||/||T2|| : 10.7736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.668395 |
| 3 3 | 1 1 | 110 | | 0.668395 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.037663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.199144
Printed all double excitations greater than 0.018484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8506 %
Double Excitation Contribution (+/-): 0.2098 % / 0.9396 %
||T1||/||T2|| : 9.2738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.696703 |
| 3 3 | 1 1 | 110 | | -0.696703 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.046992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198847
Printed all double excitations greater than 0.021442
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.487899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.487895 13.276290
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 -459.690467301490685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1458 %
Double Excitation Contribution (+/-): 0.3408 % / 0.5134 %
||T1||/||T2|| : 10.7736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.668395 |
| 3 3 | 1 1 | 110 | | 0.668395 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.037663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.199144
Printed all double excitations greater than 0.018484
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.492206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3712656204 10.1026514406
2 0.4408088313 11.9950184717
3 0.4900598472 13.3352067885
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.807096384335978
@@ 2 2 -459.737553173432332
@@ 2 3 -459.688302157516659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4104 %
Double Excitation Contribution : 4.5896 %
||T1||/||T2|| : 4.5594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.957108 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.090442 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.068535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.195357
Printed all double excitations greater than 0.042847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8598 %
Double Excitation Contribution : 4.1402 %
||T1||/||T2|| : 4.8118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.699569 |
| 1 2 | 3 1 | 49 | | 0.617788 |
| 1 2 | 4 1 | 50 | | 0.217112 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.051793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.195816
Printed all double excitations greater than 0.040695
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2764 %
Double Excitation Contribution : 4.7236 %
||T1||/||T2|| : 4.4911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | -0.657544 |
| 1 2 | 3 1 | 49 | | 0.696022 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.051995 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.064988 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | -0.048842 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.062746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.195219
Printed all double excitations greater than 0.043468
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= 0.490060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371266 10.102670
2 0.440811 11.995068
3 0.490061 13.335240
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.688300935472512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4104 %
Double Excitation Contribution : 4.5896 %
||T1||/||T2|| : 4.5594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.957108 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.090442 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.068535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.195357
Printed all double excitations greater than 0.042847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8598 %
Double Excitation Contribution : 4.1402 %
||T1||/||T2|| : 4.8118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.699572 |
| 1 2 | 3 1 | 49 | | 0.617785 |
| 1 2 | 4 1 | 50 | | 0.217112 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.051794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.195816
Printed all double excitations greater than 0.040695
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2764 %
Double Excitation Contribution : 4.7236 %
||T1||/||T2|| : 4.4911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | -0.657537 |
| 1 2 | 3 1 | 49 | | 0.696028 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.051995 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.064988 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | -0.048842 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.062746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.195219
Printed all double excitations greater than 0.043468
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= 0.440811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371318 10.104070
2 0.440870 11.996672
Converged root to diff. -0.000059 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.737492393635023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4289 %
Double Excitation Contribution : 4.5711 %
||T1||/||T2|| : 4.5691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.957207 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.090151 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.068235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.195375
Printed all double excitations greater than 0.042760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8688 %
Double Excitation Contribution : 4.1312 %
||T1||/||T2|| : 4.8172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.699634 |
| 1 2 | 3 1 | 49 | | 0.617802 |
| 1 2 | 4 1 | 50 | | 0.217076 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.051679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.195825
Printed all double excitations greater than 0.040651
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.371318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371387 10.105964
Converged root to diff. -0.000070 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.806974643262095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4525 %
Double Excitation Contribution : 4.5475 %
||T1||/||T2|| : 4.5815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.957330 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.089781 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.067851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.195400
Printed all double excitations greater than 0.042650
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.483105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3614504194 9.8355662355
2 0.4055429197 11.0353842025
3 0.4814494128 13.1009049493
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.816911585318792
@@ 2 2 -459.772819085000094
@@ 2 3 -459.696912591935700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6651 %
Double Excitation Contribution (+/-): 0.3042 % / 1.0307 %
||T1||/||T2|| : 8.5972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.957160 |
| 1 2 | 4 1 | 50 | | 0.216759 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.038476 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.026304 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.034285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198661
Printed all double excitations greater than 0.023108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0602 %
Double Excitation Contribution (+/-): 0.1747 % / 0.7651 %
||T1||/||T2|| : 10.2668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.591642 |
| 1 2 | 3 1 | 49 | | 0.716336 |
| 1 2 | 4 1 | 50 | | 0.267613 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.007749 |
| 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.009008 |
| 2 1 1 1 | 10 37 1 1 | 10 37 | (-) 3610 | -0.003893 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.004294 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | -0.005751 |
| 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | -0.006660 |
| 2 1 1 1 | 9 20 1 2 | 9 63 | (-) 6209 | -0.004567 |
| 2 1 1 1 | 13 20 1 2 | 13 63 | (-) 6213 | 0.004167 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.010885 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.014641 |
| 2 1 1 1 | 16 21 1 2 | 16 64 | (+) 6316 | -0.004116 |
| 2 1 1 1 | 16 21 1 2 | 16 64 | (-) 6316 | 0.004142 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (+) 6317 | 0.005165 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.006966 |
| 2 1 1 1 | 19 21 1 2 | 19 64 | (-) 6319 | 0.004526 |
| 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.006493 |
| 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.008189 |
| 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.005370 |
| 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | 0.005476 |
| 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.003970 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.016512 |
| 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.009565 |
| 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.006024 |
| 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005529 |
| 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | 0.005469 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.006891 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.013820 |
| 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.004368 |
| 2 1 1 1 | 17 23 1 2 | 17 66 | (-) 6517 | -0.003957 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | 0.004985 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | 0.010754 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.005796 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.013239 |
| 2 1 1 1 | 4 24 1 2 | 4 67 | (-) 6604 | 0.004710 |
| 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.006707 |
| 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | 0.007316 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.009928 |
| 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.004118 |
| 2 1 1 1 | 12 25 1 2 | 12 68 | (+) 6712 | 0.004515 |
| 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | 0.003968 |
| 2 1 1 1 | 20 26 1 2 | 20 69 | (-) 6820 | -0.005711 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | 0.003883 |
| 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | 0.006096 |
| 2 1 1 1 | 20 26 2 2 | 43 69 | (-) 6843 | -0.005167 |
| 2 1 1 1 | 9 27 1 2 | 9 70 | (-) 6909 | -0.004988 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | -0.005900 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | 0.003973 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | -0.006070 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | 0.004391 |
| 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | 0.005452 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.006625 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.007187 |
| 2 1 1 1 | 5 31 1 2 | 5 74 | (-) 7305 | -0.004206 |
| 2 1 1 1 | 6 31 1 2 | 6 74 | (-) 7306 | -0.003950 |
| 2 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | 0.004512 |
| 1 1 2 1 | 31 2 1 1 | 77 2 | (-) 177 | -0.003993 |
| 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.004692 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (+) 3170 | -0.004288 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.008510 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005071 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.009955 |
| 1 1 2 1 | 26 32 1 1 | 72 32 | (-) 3172 | -0.003951 |
| 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | 0.005627 |
| 1 1 2 1 | 11 33 1 1 | 57 33 | (+) 3257 | -0.004021 |
| 1 1 2 1 | 11 33 1 1 | 57 33 | (-) 3257 | -0.005903 |
| 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | -0.005568 |
| 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | -0.005305 |
| 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | -0.006280 |
| 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.004270 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.006011 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.004325 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.005996 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | -0.007828 |
| 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.006130 |
| 1 1 2 1 | 6 20 1 2 | 52 63 | (-) 6252 | -0.004031 |
| 1 1 2 1 | 7 20 1 2 | 53 63 | (-) 6253 | -0.005284 |
| 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.008110 |
| 1 1 2 1 | 14 20 1 2 | 60 63 | (-) 6260 | 0.004426 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.005016 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.007592 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.006242 |
| 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | -0.005304 |
| 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | -0.007782 |
| 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.005332 |
| 1 1 2 1 | 2 22 1 2 | 48 65 | (-) 6448 | 0.003954 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.007328 |
| 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005529 |
| 1 1 2 1 | 11 23 1 2 | 57 66 | (-) 6557 | 0.004169 |
| 1 1 2 1 | 2 24 1 2 | 48 67 | (-) 6648 | 0.004748 |
| 1 1 2 1 | 43 24 1 2 | 89 67 | (-) 6689 | 0.005054 |
| 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | -0.005610 |
| 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.006583 |
| 1 1 2 1 | 27 29 1 2 | 73 72 | (-) 7173 | -0.004260 |
| 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.006285 |
| 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.007114 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.018950 |
| 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | 0.007467 |
| 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.007715 |
| 4 1 3 1 | 7 20 1 2 | 96 63 | (-) 6296 | -0.004526 |
| 4 1 3 1 | 8 20 1 2 | 97 63 | (-) 6297 | 0.004511 |
| 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | -0.003984 |
| 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | 0.006064 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.004118 |
| 2 3 1 3 | 13 10 2 1 | 36 119 | (-) 11836 | 0.005172 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (+) 11837 | -0.004515 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.006706 |
| 2 3 1 3 | 18 10 2 1 | 41 119 | (-) 11841 | -0.004442 |
| 2 3 1 3 | 2 11 2 1 | 25 120 | (-) 11925 | 0.004206 |
| 2 3 1 3 | 3 11 2 1 | 26 120 | (-) 11926 | 0.003950 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | -0.004985 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | -0.010754 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.005796 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.013239 |
| 1 3 2 3 | 6 9 1 1 | 52 118 | (-) 11752 | -0.004710 |
| 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | 0.006285 |
| 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.007114 |
| 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | -0.007316 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.009928 |
| 4 3 1 1 | 3 18 1 1 | 3 18 | (-) 14359 | -0.004031 |
| 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | -0.005304 |
| 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | -0.006067 |
| 4 3 1 1 | 1 14 2 2 | 12 37 | (-) 15660 | -0.004299 |
| 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.006544 |
| 4 3 1 1 | 6 20 1 2 | 6 43 | (-) 16062 | 0.004424 |
| 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | 0.003970 |
| 3 3 2 1 | 13 12 1 2 | 35 35 | (-) 15547 | -0.004083 |
| 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | 0.006213 |
| 3 3 2 1 | 17 18 1 2 | 39 41 | (-) 15959 | -0.004526 |
| 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005529 |
| 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | 0.005622 |
| 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.006707 |
| 2 3 3 1 | 14 1 1 1 | 59 1 | (-) 13259 | -0.004567 |
| 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.005370 |
| 2 3 3 1 | 14 17 1 1 | 59 17 | (-) 14347 | -0.004748 |
| 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | -0.005784 |
| 2 3 3 1 | 22 13 1 2 | 67 36 | (-) 15647 | 0.004892 |
| 3 1 2 3 | 5 18 1 1 | 27 75 | (-) 18259 | -0.004526 |
| 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.199058
Printed all double excitations greater than 0.003878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6706 %
Double Excitation Contribution (+/-): 0.2793 % / 1.0501 %
||T1||/||T2|| : 8.6151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.761794 |
| 1 2 | 3 1 | 49 | | -0.605208 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.025128 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.029025 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.034112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023060
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= 0.481449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361449 9.835526
2 0.405543 11.035389
3 0.481448 13.100878
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 -459.696913592398403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6651 %
Double Excitation Contribution (+/-): 0.3042 % / 1.0307 %
||T1||/||T2|| : 8.5972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.957161 |
| 1 2 | 4 1 | 50 | | 0.216757 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.038476 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.026304 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.034285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198661
Printed all double excitations greater than 0.023108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0602 %
Double Excitation Contribution (+/-): 0.1747 % / 0.7651 %
||T1||/||T2|| : 10.2668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.591644 |
| 1 2 | 3 1 | 49 | | 0.716335 |
| 1 2 | 4 1 | 50 | | 0.267614 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.007749 |
| 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.009008 |
| 2 1 1 1 | 10 37 1 1 | 10 37 | (-) 3610 | -0.003893 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.004294 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | -0.005751 |
| 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | -0.006660 |
| 2 1 1 1 | 9 20 1 2 | 9 63 | (-) 6209 | -0.004567 |
| 2 1 1 1 | 13 20 1 2 | 13 63 | (-) 6213 | 0.004167 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.010885 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.014641 |
| 2 1 1 1 | 16 21 1 2 | 16 64 | (+) 6316 | -0.004116 |
| 2 1 1 1 | 16 21 1 2 | 16 64 | (-) 6316 | 0.004142 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (+) 6317 | 0.005165 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.006966 |
| 2 1 1 1 | 19 21 1 2 | 19 64 | (-) 6319 | 0.004526 |
| 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.006493 |
| 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.008189 |
| 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.005370 |
| 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | 0.005476 |
| 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.003970 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.016512 |
| 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.009565 |
| 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.006024 |
| 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005529 |
| 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | 0.005469 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.006891 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.013820 |
| 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.004368 |
| 2 1 1 1 | 17 23 1 2 | 17 66 | (-) 6517 | -0.003957 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | 0.004985 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | 0.010754 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.005796 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.013239 |
| 2 1 1 1 | 4 24 1 2 | 4 67 | (-) 6604 | 0.004710 |
| 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.006707 |
| 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | 0.007316 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.009928 |
| 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.004118 |
| 2 1 1 1 | 12 25 1 2 | 12 68 | (+) 6712 | 0.004515 |
| 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | 0.003968 |
| 2 1 1 1 | 20 26 1 2 | 20 69 | (-) 6820 | -0.005711 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | 0.003883 |
| 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | 0.006096 |
| 2 1 1 1 | 20 26 2 2 | 43 69 | (-) 6843 | -0.005167 |
| 2 1 1 1 | 9 27 1 2 | 9 70 | (-) 6909 | -0.004989 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | -0.005900 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | 0.003973 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | -0.006070 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | 0.004391 |
| 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | 0.005452 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.006625 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.007187 |
| 2 1 1 1 | 5 31 1 2 | 5 74 | (-) 7305 | -0.004206 |
| 2 1 1 1 | 6 31 1 2 | 6 74 | (-) 7306 | -0.003950 |
| 2 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | 0.004512 |
| 1 1 2 1 | 31 2 1 1 | 77 2 | (-) 177 | -0.003993 |
| 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.004692 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (+) 3170 | -0.004288 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.008510 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005071 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.009955 |
| 1 1 2 1 | 26 32 1 1 | 72 32 | (-) 3172 | -0.003951 |
| 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | 0.005627 |
| 1 1 2 1 | 11 33 1 1 | 57 33 | (+) 3257 | -0.004021 |
| 1 1 2 1 | 11 33 1 1 | 57 33 | (-) 3257 | -0.005903 |
| 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | -0.005568 |
| 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | -0.005305 |
| 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | -0.006280 |
| 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.004270 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.006011 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.004325 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.005996 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | -0.007829 |
| 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.006130 |
| 1 1 2 1 | 6 20 1 2 | 52 63 | (-) 6252 | -0.004031 |
| 1 1 2 1 | 7 20 1 2 | 53 63 | (-) 6253 | -0.005284 |
| 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.008110 |
| 1 1 2 1 | 14 20 1 2 | 60 63 | (-) 6260 | 0.004426 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.005016 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.007591 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.006242 |
| 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | -0.005304 |
| 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | -0.007782 |
| 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.005332 |
| 1 1 2 1 | 2 22 1 2 | 48 65 | (-) 6448 | 0.003954 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.007327 |
| 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005529 |
| 1 1 2 1 | 11 23 1 2 | 57 66 | (-) 6557 | 0.004169 |
| 1 1 2 1 | 2 24 1 2 | 48 67 | (-) 6648 | 0.004748 |
| 1 1 2 1 | 43 24 1 2 | 89 67 | (-) 6689 | 0.005054 |
| 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | -0.005610 |
| 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.006583 |
| 1 1 2 1 | 27 29 1 2 | 73 72 | (-) 7173 | -0.004260 |
| 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.006285 |
| 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.007114 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.018950 |
| 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | 0.007467 |
| 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.007715 |
| 4 1 3 1 | 7 20 1 2 | 96 63 | (-) 6296 | -0.004526 |
| 4 1 3 1 | 8 20 1 2 | 97 63 | (-) 6297 | 0.004511 |
| 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | -0.003984 |
| 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | 0.006064 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.004118 |
| 2 3 1 3 | 13 10 2 1 | 36 119 | (-) 11836 | 0.005172 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (+) 11837 | -0.004515 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.006706 |
| 2 3 1 3 | 18 10 2 1 | 41 119 | (-) 11841 | -0.004442 |
| 2 3 1 3 | 2 11 2 1 | 25 120 | (-) 11925 | 0.004206 |
| 2 3 1 3 | 3 11 2 1 | 26 120 | (-) 11926 | 0.003950 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | -0.004985 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | -0.010754 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.005796 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.013239 |
| 1 3 2 3 | 6 9 1 1 | 52 118 | (-) 11752 | -0.004710 |
| 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | 0.006285 |
| 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.007114 |
| 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | -0.007316 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.009928 |
| 4 3 1 1 | 3 18 1 1 | 3 18 | (-) 14359 | -0.004031 |
| 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | -0.005304 |
| 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | -0.006067 |
| 4 3 1 1 | 1 14 2 2 | 12 37 | (-) 15660 | -0.004299 |
| 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.006544 |
| 4 3 1 1 | 6 20 1 2 | 6 43 | (-) 16062 | 0.004424 |
| 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | 0.003970 |
| 3 3 2 1 | 13 12 1 2 | 35 35 | (-) 15547 | -0.004083 |
| 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | 0.006213 |
| 3 3 2 1 | 17 18 1 2 | 39 41 | (-) 15959 | -0.004526 |
| 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005529 |
| 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | 0.005622 |
| 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.006707 |
| 2 3 3 1 | 14 1 1 1 | 59 1 | (-) 13259 | -0.004567 |
| 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.005370 |
| 2 3 3 1 | 14 17 1 1 | 59 17 | (-) 14347 | -0.004748 |
| 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | -0.005784 |
| 2 3 3 1 | 22 13 1 2 | 67 36 | (-) 15647 | 0.004892 |
| 3 1 2 3 | 5 18 1 1 | 27 75 | (-) 18259 | -0.004526 |
| 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.199058
Printed all double excitations greater than 0.003878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6706 %
Double Excitation Contribution (+/-): 0.2793 % / 1.0501 %
||T1||/||T2|| : 8.6151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.761791 |
| 1 2 | 3 1 | 49 | | -0.605212 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.025128 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.029025 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.034112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023060
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= 0.405543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361514 9.837290
2 0.405611 11.037228
Converged root to diff. -0.000068 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.772751336113458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6735 %
Double Excitation Contribution (+/-): 0.3019 % / 1.0246 %
||T1||/||T2|| : 8.6247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.957211 |
| 1 2 | 4 1 | 50 | | 0.216728 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.038283 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.026105 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.034065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198669
Printed all double excitations greater than 0.023035
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0631 %
Double Excitation Contribution (+/-): 0.1740 % / 0.7629 %
||T1||/||T2|| : 10.2829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.591683 |
| 1 2 | 3 1 | 49 | | 0.716340 |
| 1 2 | 4 1 | 50 | | 0.267600 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003875 |
| 2 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.007737 |
| 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.008994 |
| 2 1 1 1 | 10 37 1 1 | 10 37 | (-) 3610 | -0.003892 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.004273 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | -0.005738 |
| 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | -0.006651 |
| 2 1 1 1 | 9 20 1 2 | 9 63 | (-) 6209 | -0.004560 |
| 2 1 1 1 | 13 20 1 2 | 13 63 | (-) 6213 | 0.004165 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.010830 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.014578 |
| 2 1 1 1 | 16 21 1 2 | 16 64 | (+) 6316 | -0.004106 |
| 2 1 1 1 | 16 21 1 2 | 16 64 | (-) 6316 | 0.004134 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (+) 6317 | 0.005156 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.006956 |
| 2 1 1 1 | 19 21 1 2 | 19 64 | (-) 6319 | 0.004524 |
| 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.006480 |
| 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.008180 |
| 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.005362 |
| 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | 0.005473 |
| 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.003967 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.016471 |
| 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.009551 |
| 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.006020 |
| 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005527 |
| 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | 0.005466 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.006862 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.013773 |
| 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.004355 |
| 2 1 1 1 | 17 23 1 2 | 17 66 | (-) 6517 | -0.003954 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | 0.004979 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | 0.010739 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.005788 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.013223 |
| 2 1 1 1 | 4 24 1 2 | 4 67 | (-) 6604 | 0.004706 |
| 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.006701 |
| 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | 0.007302 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.009913 |
| 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.004108 |
| 2 1 1 1 | 12 25 1 2 | 12 68 | (+) 6712 | 0.004505 |
| 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | 0.003963 |
| 2 1 1 1 | 20 26 1 2 | 20 69 | (-) 6820 | -0.005701 |
| 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | 0.006083 |
| 2 1 1 1 | 20 26 2 2 | 43 69 | (-) 6843 | -0.005156 |
| 2 1 1 1 | 9 27 1 2 | 9 70 | (-) 6909 | -0.004978 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | -0.005888 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | 0.003965 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | -0.006060 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | 0.004384 |
| 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | 0.005445 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.006613 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.007174 |
| 2 1 1 1 | 5 31 1 2 | 5 74 | (-) 7305 | -0.004205 |
| 2 1 1 1 | 6 31 1 2 | 6 74 | (-) 7306 | -0.003949 |
| 2 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | 0.004509 |
| 1 1 2 1 | 31 2 1 1 | 77 2 | (-) 177 | -0.003986 |
| 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.004683 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (+) 3170 | -0.004282 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.008498 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005063 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.009941 |
| 1 1 2 1 | 26 32 1 1 | 72 32 | (-) 3172 | -0.003948 |
| 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | 0.005620 |
| 1 1 2 1 | 11 33 1 1 | 57 33 | (+) 3257 | -0.004013 |
| 1 1 2 1 | 11 33 1 1 | 57 33 | (-) 3257 | -0.005894 |
| 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | -0.005565 |
| 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | -0.005304 |
| 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | -0.006278 |
| 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.004253 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.005977 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.004306 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.005971 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | -0.007794 |
| 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.006112 |
| 1 1 2 1 | 6 20 1 2 | 52 63 | (-) 6252 | -0.004024 |
| 1 1 2 1 | 7 20 1 2 | 53 63 | (-) 6253 | -0.005273 |
| 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.008097 |
| 1 1 2 1 | 14 20 1 2 | 60 63 | (-) 6260 | 0.004423 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.004991 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.007556 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.006223 |
| 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | -0.005296 |
| 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | -0.007770 |
| 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.005319 |
| 1 1 2 1 | 2 22 1 2 | 48 65 | (-) 6448 | 0.003948 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.007318 |
| 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005527 |
| 1 1 2 1 | 11 23 1 2 | 57 66 | (-) 6557 | 0.004166 |
| 1 1 2 1 | 2 24 1 2 | 48 67 | (-) 6648 | 0.004743 |
| 1 1 2 1 | 43 24 1 2 | 89 67 | (-) 6689 | 0.005046 |
| 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | -0.005601 |
| 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.006573 |
| 1 1 2 1 | 27 29 1 2 | 73 72 | (-) 7173 | -0.004254 |
| 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.006284 |
| 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.007112 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.018890 |
| 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | 0.007456 |
| 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.007708 |
| 4 1 3 1 | 7 20 1 2 | 96 63 | (-) 6296 | -0.004524 |
| 4 1 3 1 | 8 20 1 2 | 97 63 | (-) 6297 | 0.004509 |
| 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | -0.003982 |
| 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | 0.006062 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.004108 |
| 2 3 1 3 | 13 10 2 1 | 36 119 | (-) 11836 | 0.005162 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (+) 11837 | -0.004505 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.006696 |
| 2 3 1 3 | 18 10 2 1 | 41 119 | (-) 11841 | -0.004438 |
| 2 3 1 3 | 2 11 2 1 | 25 120 | (-) 11925 | 0.004205 |
| 2 3 1 3 | 3 11 2 1 | 26 120 | (-) 11926 | 0.003949 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | -0.004979 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | -0.010739 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.005788 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.013223 |
| 1 3 2 3 | 6 9 1 1 | 52 118 | (-) 11752 | -0.004706 |
| 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | 0.006284 |
| 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.007112 |
| 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | -0.007302 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.009913 |
| 4 3 1 1 | 3 18 1 1 | 3 18 | (-) 14359 | -0.004024 |
| 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | -0.005296 |
| 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | -0.006058 |
| 4 3 1 1 | 1 14 2 2 | 12 37 | (-) 15660 | -0.004290 |
| 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.006535 |
| 4 3 1 1 | 6 20 1 2 | 6 43 | (-) 16062 | 0.004420 |
| 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | 0.003967 |
| 3 3 2 1 | 13 12 1 2 | 35 35 | (-) 15547 | -0.004076 |
| 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | 0.006204 |
| 3 3 2 1 | 17 18 1 2 | 39 41 | (-) 15959 | -0.004524 |
| 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005527 |
| 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | 0.005619 |
| 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.006701 |
| 2 3 3 1 | 14 1 1 1 | 59 1 | (-) 13259 | -0.004560 |
| 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.005362 |
| 2 3 3 1 | 14 17 1 1 | 59 17 | (-) 14347 | -0.004743 |
| 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | -0.005773 |
| 2 3 3 1 | 22 13 1 2 | 67 36 | (-) 15647 | 0.004886 |
| 3 1 2 3 | 5 18 1 1 | 27 75 | (-) 18259 | -0.004524 |
| 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.199061
Printed all double excitations greater than 0.003872
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.361514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361551 9.838297
Converged root to diff. -0.000037 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.816811249003763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6778 %
Double Excitation Contribution (+/-): 0.3007 % / 1.0215 %
||T1||/||T2|| : 8.6390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.957238 |
| 1 2 | 4 1 | 50 | | 0.216712 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.038190 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.026014 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.033962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198673
Printed all double excitations greater than 0.022997
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.492206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3712656204 10.1026514406
2 0.4408088313 11.9950184717
3 0.4900598472 13.3352067885
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.807096384335864
@@ 3 2 -459.737553173432218
@@ 3 3 -459.688302157516603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4104 %
Double Excitation Contribution : 4.5896 %
||T1||/||T2|| : 4.5594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.957108 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.068535 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.090442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.195357
Printed all double excitations greater than 0.042847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8598 %
Double Excitation Contribution : 4.1402 %
||T1||/||T2|| : 4.8118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.699569 |
| 1 3 | 3 1 | 60 | | 0.617788 |
| 1 3 | 4 1 | 61 | | 0.217112 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.051793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.195816
Printed all double excitations greater than 0.040695
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2764 %
Double Excitation Contribution : 4.7236 %
||T1||/||T2|| : 4.4911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | -0.657544 |
| 1 3 | 3 1 | 60 | | 0.696022 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | -0.048842 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.051995 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.062746 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.064988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.195219
Printed all double excitations greater than 0.043468
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= 0.490060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371266 10.102670
2 0.440811 11.995068
3 0.490061 13.335240
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.688300935472398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4104 %
Double Excitation Contribution : 4.5896 %
||T1||/||T2|| : 4.5594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.957108 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.068535 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.090442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.195357
Printed all double excitations greater than 0.042847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8598 %
Double Excitation Contribution : 4.1402 %
||T1||/||T2|| : 4.8118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.699572 |
| 1 3 | 3 1 | 60 | | 0.617785 |
| 1 3 | 4 1 | 61 | | 0.217112 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.051794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.195816
Printed all double excitations greater than 0.040695
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2764 %
Double Excitation Contribution : 4.7236 %
||T1||/||T2|| : 4.4911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | -0.657537 |
| 1 3 | 3 1 | 60 | | 0.696028 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | -0.048842 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.051995 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.062746 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.064988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.195219
Printed all double excitations greater than 0.043468
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= 0.440811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371318 10.104070
2 0.440870 11.996672
Converged root to diff. -0.000059 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.737492393634909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4289 %
Double Excitation Contribution : 4.5711 %
||T1||/||T2|| : 4.5691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.957207 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.068235 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.090151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.195375
Printed all double excitations greater than 0.042760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8688 %
Double Excitation Contribution : 4.1312 %
||T1||/||T2|| : 4.8172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.699634 |
| 1 3 | 3 1 | 60 | | 0.617802 |
| 1 3 | 4 1 | 61 | | 0.217076 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.051679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.195825
Printed all double excitations greater than 0.040651
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.371318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371387 10.105964
Converged root to diff. -0.000070 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.806974643261981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4525 %
Double Excitation Contribution : 4.5475 %
||T1||/||T2|| : 4.5815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.957330 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.067851 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.089781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.195400
Printed all double excitations greater than 0.042650
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.483105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3614504194 9.8355662355
2 0.4055429197 11.0353842025
3 0.4814494128 13.1009049493
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.816911585318678
@@ 3 2 -459.772819085000037
@@ 3 3 -459.696912591935529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6651 %
Double Excitation Contribution (+/-): 0.3042 % / 1.0307 %
||T1||/||T2|| : 8.5972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.957160 |
| 1 3 | 4 1 | 61 | | 0.216759 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.034285 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.038476 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.026304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198661
Printed all double excitations greater than 0.023108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0602 %
Double Excitation Contribution (+/-): 0.1747 % / 0.7651 %
||T1||/||T2|| : 10.2668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.591642 |
| 1 3 | 3 1 | 60 | | 0.716336 |
| 1 3 | 4 1 | 61 | | 0.267613 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.007749 |
| 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.009008 |
| 3 1 1 1 | 10 37 1 1 | 10 37 | (-) 3610 | -0.003893 |
| 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.007316 |
| 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.009928 |
| 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | 0.006285 |
| 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.007114 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.006011 |
| 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.005996 |
| 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.004270 |
| 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | -0.007828 |
| 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.006130 |
| 3 1 1 1 | 4 35 1 2 | 4 78 | (-) 7704 | 0.004031 |
| 3 1 1 1 | 5 35 1 2 | 5 78 | (-) 7705 | -0.005284 |
| 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.008110 |
| 3 1 1 1 | 12 35 1 2 | 12 78 | (-) 7712 | 0.004426 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.014641 |
| 3 1 1 1 | 22 35 2 2 | 45 78 | (-) 7745 | 0.004142 |
| 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.006966 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.005016 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.007592 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.006242 |
| 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | 0.005304 |
| 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | -0.007782 |
| 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | -0.003984 |
| 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | 0.006064 |
| 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.006024 |
| 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005529 |
| 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | 0.005469 |
| 3 1 1 1 | 9 38 2 2 | 32 81 | (-) 8032 | 0.004169 |
| 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | -0.005610 |
| 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.007187 |
| 4 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | 0.004206 |
| 4 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.003950 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | -0.005751 |
| 4 1 2 1 | 2 35 1 2 | 48 78 | (-) 7748 | 0.004526 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | -0.004985 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | -0.010754 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.005796 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.013239 |
| 4 1 2 1 | 10 38 1 2 | 56 81 | (-) 8056 | -0.004710 |
| 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.006707 |
| 1 1 3 1 | 20 2 1 1 | 77 2 | (-) 177 | -0.003993 |
| 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.004692 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (+) 3170 | -0.004288 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.008510 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005071 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.009955 |
| 1 1 3 1 | 15 32 1 1 | 72 32 | (-) 3172 | -0.003951 |
| 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | 0.005627 |
| 1 1 3 1 | 23 33 1 1 | 80 33 | (+) 3280 | -0.004021 |
| 1 1 3 1 | 23 33 1 1 | 80 33 | (-) 3280 | -0.005903 |
| 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | -0.005568 |
| 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | -0.005305 |
| 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | -0.006280 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | -0.004985 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | -0.010754 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.005796 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.013239 |
| 1 1 3 1 | 19 18 1 2 | 76 61 | (-) 6076 | -0.004710 |
| 1 1 3 1 | 26 19 1 2 | 83 62 | (-) 6183 | 0.005172 |
| 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.006706 |
| 1 1 3 1 | 31 19 1 2 | 88 62 | (-) 6188 | -0.004442 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | -0.004294 |
| 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | -0.006660 |
| 1 1 3 1 | 4 34 1 2 | 61 77 | (-) 7661 | 0.004567 |
| 1 1 3 1 | 8 34 1 2 | 65 77 | (-) 7665 | 0.004167 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.018950 |
| 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | 0.007467 |
| 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.007715 |
| 1 1 3 1 | 14 35 1 2 | 71 78 | (-) 7771 | -0.004526 |
| 1 1 3 1 | 15 35 1 2 | 72 78 | (-) 7772 | 0.004511 |
| 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.006493 |
| 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.008189 |
| 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.005370 |
| 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | 0.005476 |
| 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.003970 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.013820 |
| 1 1 3 1 | 20 36 1 2 | 77 79 | (-) 7877 | 0.003954 |
| 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.007328 |
| 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005529 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.016512 |
| 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.009565 |
| 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.004368 |
| 1 1 3 1 | 12 37 1 2 | 69 80 | (-) 7969 | -0.003957 |
| 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | -0.007316 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.009928 |
| 1 1 3 1 | 43 38 1 2 | 100 81 | (-) 8100 | 0.004748 |
| 1 1 3 1 | 7 39 1 2 | 64 82 | (-) 8164 | -0.005054 |
| 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | 0.003968 |
| 1 1 3 1 | 15 40 1 2 | 72 83 | (-) 8272 | -0.005167 |
| 1 1 3 1 | 38 40 1 2 | 95 83 | (-) 8295 | -0.005711 |
| 1 1 3 1 | 4 41 1 2 | 61 84 | (-) 8361 | -0.004988 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | -0.005900 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | 0.003973 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | -0.006070 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | 0.004391 |
| 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | 0.005452 |
| 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.006583 |
| 3 2 1 2 | 2 1 2 1 | 25 87 | (-) 8625 | -0.004260 |
| 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.006285 |
| 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.007114 |
| 4 2 2 2 | 11 2 1 1 | 57 88 | (-) 8757 | 0.004206 |
| 4 2 2 2 | 9 6 1 1 | 55 92 | (-) 9155 | 0.004512 |
| 1 2 3 2 | 1 2 1 1 | 58 88 | (-) 8758 | 0.003950 |
| 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.006707 |
| 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | 0.003970 |
| 3 2 2 1 | 12 18 1 1 | 34 18 | (-) 14390 | -0.004748 |
| 3 2 2 1 | 20 14 1 2 | 42 37 | (+) 15690 | 0.004515 |
| 3 2 2 1 | 6 18 1 2 | 28 41 | (-) 15948 | -0.004526 |
| 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005529 |
| 2 2 3 1 | 3 1 1 1 | 48 1 | (-) 13248 | -0.004567 |
| 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.005370 |
| 2 2 3 1 | 15 17 1 1 | 60 17 | (-) 14348 | -0.004031 |
| 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | -0.005304 |
| 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.004118 |
| 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | -0.006067 |
| 4 1 1 2 | 9 26 2 1 | 20 72 | (+) 18048 | -0.005165 |
| 4 1 1 2 | 5 29 2 1 | 16 75 | (-) 18248 | -0.004526 |
| 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005529 |
| 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.004325 |
| 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | 0.005784 |
| 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | -0.006096 |
| 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.006625 |
| 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | 0.006213 |
| 3 1 2 2 | 8 25 1 1 | 30 71 | (-) 17990 | 0.004892 |
| 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | 0.005622 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.010885 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.006891 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.004118 |
| 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | -0.003883 |
| 2 1 3 2 | 21 23 1 1 | 66 69 | (-) 17890 | -0.004083 |
| 2 1 3 2 | 11 24 1 1 | 56 70 | (+) 17948 | 0.004116 |
| 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.005332 |
| 2 1 3 2 | 12 24 1 1 | 57 70 | (-) 17949 | -0.004299 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (+) 17951 | 0.004515 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.006544 |
| 2 1 3 2 | 6 30 1 1 | 51 76 | (-) 18351 | -0.004424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.199058
Printed all double excitations greater than 0.003878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6706 %
Double Excitation Contribution (+/-): 0.2793 % / 1.0501 %
||T1||/||T2|| : 8.6151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.761794 |
| 1 3 | 3 1 | 60 | | -0.605208 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.029025 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.034112 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.025128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023060
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= 0.481449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361449 9.835526
2 0.405543 11.035389
3 0.481448 13.100878
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 -459.696913592398289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6651 %
Double Excitation Contribution (+/-): 0.3042 % / 1.0307 %
||T1||/||T2|| : 8.5972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.957161 |
| 1 3 | 4 1 | 61 | | 0.216757 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.034285 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.038476 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.026304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198661
Printed all double excitations greater than 0.023108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0602 %
Double Excitation Contribution (+/-): 0.1747 % / 0.7651 %
||T1||/||T2|| : 10.2668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.591644 |
| 1 3 | 3 1 | 60 | | 0.716335 |
| 1 3 | 4 1 | 61 | | 0.267614 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.007749 |
| 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.009008 |
| 3 1 1 1 | 10 37 1 1 | 10 37 | (-) 3610 | -0.003893 |
| 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.007316 |
| 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.009928 |
| 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | 0.006285 |
| 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.007114 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.006011 |
| 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.005996 |
| 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.004270 |
| 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | -0.007829 |
| 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.006130 |
| 3 1 1 1 | 4 35 1 2 | 4 78 | (-) 7704 | 0.004031 |
| 3 1 1 1 | 5 35 1 2 | 5 78 | (-) 7705 | -0.005284 |
| 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.008110 |
| 3 1 1 1 | 12 35 1 2 | 12 78 | (-) 7712 | 0.004426 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.014641 |
| 3 1 1 1 | 22 35 2 2 | 45 78 | (-) 7745 | 0.004142 |
| 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.006966 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.005016 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.007591 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.006242 |
| 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | 0.005304 |
| 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | -0.007782 |
| 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | -0.003984 |
| 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | 0.006064 |
| 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.006024 |
| 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005529 |
| 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | 0.005469 |
| 3 1 1 1 | 9 38 2 2 | 32 81 | (-) 8032 | 0.004169 |
| 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | -0.005610 |
| 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.007187 |
| 4 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | 0.004206 |
| 4 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.003950 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | -0.005751 |
| 4 1 2 1 | 2 35 1 2 | 48 78 | (-) 7748 | 0.004526 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | -0.004985 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | -0.010754 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.005796 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.013239 |
| 4 1 2 1 | 10 38 1 2 | 56 81 | (-) 8056 | -0.004710 |
| 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.006707 |
| 1 1 3 1 | 20 2 1 1 | 77 2 | (-) 177 | -0.003993 |
| 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.004692 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (+) 3170 | -0.004288 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.008510 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005071 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.009955 |
| 1 1 3 1 | 15 32 1 1 | 72 32 | (-) 3172 | -0.003951 |
| 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | 0.005627 |
| 1 1 3 1 | 23 33 1 1 | 80 33 | (+) 3280 | -0.004021 |
| 1 1 3 1 | 23 33 1 1 | 80 33 | (-) 3280 | -0.005903 |
| 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | -0.005568 |
| 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | -0.005305 |
| 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | -0.006280 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | -0.004985 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | -0.010754 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.005796 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.013239 |
| 1 1 3 1 | 19 18 1 2 | 76 61 | (-) 6076 | -0.004710 |
| 1 1 3 1 | 26 19 1 2 | 83 62 | (-) 6183 | 0.005172 |
| 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.006706 |
| 1 1 3 1 | 31 19 1 2 | 88 62 | (-) 6188 | -0.004442 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | -0.004294 |
| 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | -0.006660 |
| 1 1 3 1 | 4 34 1 2 | 61 77 | (-) 7661 | 0.004567 |
| 1 1 3 1 | 8 34 1 2 | 65 77 | (-) 7665 | 0.004167 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.018950 |
| 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | 0.007467 |
| 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.007715 |
| 1 1 3 1 | 14 35 1 2 | 71 78 | (-) 7771 | -0.004526 |
| 1 1 3 1 | 15 35 1 2 | 72 78 | (-) 7772 | 0.004511 |
| 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.006493 |
| 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.008189 |
| 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.005370 |
| 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | 0.005476 |
| 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.003970 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.013820 |
| 1 1 3 1 | 20 36 1 2 | 77 79 | (-) 7877 | 0.003954 |
| 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.007327 |
| 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005529 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.016512 |
| 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.009565 |
| 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.004368 |
| 1 1 3 1 | 12 37 1 2 | 69 80 | (-) 7969 | -0.003957 |
| 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | -0.007316 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.009928 |
| 1 1 3 1 | 43 38 1 2 | 100 81 | (-) 8100 | 0.004748 |
| 1 1 3 1 | 7 39 1 2 | 64 82 | (-) 8164 | -0.005054 |
| 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | 0.003968 |
| 1 1 3 1 | 15 40 1 2 | 72 83 | (-) 8272 | -0.005167 |
| 1 1 3 1 | 38 40 1 2 | 95 83 | (-) 8295 | -0.005711 |
| 1 1 3 1 | 4 41 1 2 | 61 84 | (-) 8361 | -0.004989 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | -0.005900 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | 0.003973 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | -0.006070 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | 0.004391 |
| 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | 0.005452 |
| 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.006583 |
| 3 2 1 2 | 2 1 2 1 | 25 87 | (-) 8625 | -0.004260 |
| 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.006285 |
| 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.007114 |
| 4 2 2 2 | 11 2 1 1 | 57 88 | (-) 8757 | 0.004206 |
| 4 2 2 2 | 9 6 1 1 | 55 92 | (-) 9155 | 0.004512 |
| 1 2 3 2 | 1 2 1 1 | 58 88 | (-) 8758 | 0.003950 |
| 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.006707 |
| 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | 0.003970 |
| 3 2 2 1 | 12 18 1 1 | 34 18 | (-) 14390 | -0.004748 |
| 3 2 2 1 | 20 14 1 2 | 42 37 | (+) 15690 | 0.004515 |
| 3 2 2 1 | 6 18 1 2 | 28 41 | (-) 15948 | -0.004526 |
| 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005529 |
| 2 2 3 1 | 3 1 1 1 | 48 1 | (-) 13248 | -0.004567 |
| 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.005370 |
| 2 2 3 1 | 15 17 1 1 | 60 17 | (-) 14348 | -0.004031 |
| 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | -0.005304 |
| 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.004118 |
| 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | -0.006067 |
| 4 1 1 2 | 9 26 2 1 | 20 72 | (+) 18048 | -0.005165 |
| 4 1 1 2 | 5 29 2 1 | 16 75 | (-) 18248 | -0.004526 |
| 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005529 |
| 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.004325 |
| 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | 0.005784 |
| 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | -0.006096 |
| 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.006625 |
| 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | 0.006213 |
| 3 1 2 2 | 8 25 1 1 | 30 71 | (-) 17990 | 0.004892 |
| 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | 0.005622 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.010885 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.006891 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.004118 |
| 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | -0.003883 |
| 2 1 3 2 | 21 23 1 1 | 66 69 | (-) 17890 | -0.004083 |
| 2 1 3 2 | 11 24 1 1 | 56 70 | (+) 17948 | 0.004116 |
| 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.005332 |
| 2 1 3 2 | 12 24 1 1 | 57 70 | (-) 17949 | -0.004299 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (+) 17951 | 0.004515 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.006544 |
| 2 1 3 2 | 6 30 1 1 | 51 76 | (-) 18351 | -0.004424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.199058
Printed all double excitations greater than 0.003878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6706 %
Double Excitation Contribution (+/-): 0.2793 % / 1.0501 %
||T1||/||T2|| : 8.6151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.761791 |
| 1 3 | 3 1 | 60 | | -0.605212 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.029025 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.034112 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.025128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023060
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= 0.405543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361514 9.837290
2 0.405611 11.037228
Converged root to diff. -0.000068 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.772751336113288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6735 %
Double Excitation Contribution (+/-): 0.3019 % / 1.0246 %
||T1||/||T2|| : 8.6247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.957211 |
| 1 3 | 4 1 | 61 | | 0.216728 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.034065 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.038283 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.026105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198669
Printed all double excitations greater than 0.023035
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0631 %
Double Excitation Contribution (+/-): 0.1740 % / 0.7629 %
||T1||/||T2|| : 10.2829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.591683 |
| 1 3 | 3 1 | 60 | | 0.716340 |
| 1 3 | 4 1 | 61 | | 0.267600 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003875 |
| 3 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.007737 |
| 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.008994 |
| 3 1 1 1 | 10 37 1 1 | 10 37 | (-) 3610 | -0.003892 |
| 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.007302 |
| 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.009913 |
| 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | 0.006284 |
| 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.007112 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.005977 |
| 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.005971 |
| 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.004253 |
| 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | -0.007794 |
| 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.006112 |
| 3 1 1 1 | 4 35 1 2 | 4 78 | (-) 7704 | 0.004024 |
| 3 1 1 1 | 5 35 1 2 | 5 78 | (-) 7705 | -0.005273 |
| 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.008097 |
| 3 1 1 1 | 12 35 1 2 | 12 78 | (-) 7712 | 0.004423 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.014578 |
| 3 1 1 1 | 22 35 2 2 | 45 78 | (-) 7745 | 0.004134 |
| 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.006956 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.004991 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.007556 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.006223 |
| 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | 0.005296 |
| 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | -0.007770 |
| 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | -0.003982 |
| 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | 0.006062 |
| 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.006020 |
| 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005527 |
| 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | 0.005466 |
| 3 1 1 1 | 9 38 2 2 | 32 81 | (-) 8032 | 0.004166 |
| 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | -0.005601 |
| 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.007174 |
| 4 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | 0.004205 |
| 4 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.003949 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | -0.005738 |
| 4 1 2 1 | 2 35 1 2 | 48 78 | (-) 7748 | 0.004524 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | -0.004979 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | -0.010739 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.005788 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.013223 |
| 4 1 2 1 | 10 38 1 2 | 56 81 | (-) 8056 | -0.004706 |
| 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.006701 |
| 1 1 3 1 | 20 2 1 1 | 77 2 | (-) 177 | -0.003986 |
| 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.004683 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (+) 3170 | -0.004282 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.008498 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005063 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.009941 |
| 1 1 3 1 | 15 32 1 1 | 72 32 | (-) 3172 | -0.003948 |
| 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | 0.005620 |
| 1 1 3 1 | 23 33 1 1 | 80 33 | (+) 3280 | -0.004013 |
| 1 1 3 1 | 23 33 1 1 | 80 33 | (-) 3280 | -0.005894 |
| 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | -0.005565 |
| 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | -0.005304 |
| 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | -0.006278 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | -0.004979 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | -0.010739 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.005788 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.013223 |
| 1 1 3 1 | 19 18 1 2 | 76 61 | (-) 6076 | -0.004706 |
| 1 1 3 1 | 26 19 1 2 | 83 62 | (-) 6183 | 0.005162 |
| 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.006696 |
| 1 1 3 1 | 31 19 1 2 | 88 62 | (-) 6188 | -0.004438 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | -0.004273 |
| 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | -0.006651 |
| 1 1 3 1 | 4 34 1 2 | 61 77 | (-) 7661 | 0.004560 |
| 1 1 3 1 | 8 34 1 2 | 65 77 | (-) 7665 | 0.004165 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.018890 |
| 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | 0.007456 |
| 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.007708 |
| 1 1 3 1 | 14 35 1 2 | 71 78 | (-) 7771 | -0.004524 |
| 1 1 3 1 | 15 35 1 2 | 72 78 | (-) 7772 | 0.004509 |
| 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.006480 |
| 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.008180 |
| 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.005362 |
| 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | 0.005473 |
| 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.003967 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.013773 |
| 1 1 3 1 | 20 36 1 2 | 77 79 | (-) 7877 | 0.003948 |
| 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.007318 |
| 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005527 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.016471 |
| 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.009551 |
| 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.004355 |
| 1 1 3 1 | 12 37 1 2 | 69 80 | (-) 7969 | -0.003954 |
| 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | -0.007302 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.009913 |
| 1 1 3 1 | 43 38 1 2 | 100 81 | (-) 8100 | 0.004743 |
| 1 1 3 1 | 7 39 1 2 | 64 82 | (-) 8164 | -0.005046 |
| 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | 0.003963 |
| 1 1 3 1 | 15 40 1 2 | 72 83 | (-) 8272 | -0.005156 |
| 1 1 3 1 | 38 40 1 2 | 95 83 | (-) 8295 | -0.005701 |
| 1 1 3 1 | 4 41 1 2 | 61 84 | (-) 8361 | -0.004978 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | -0.005888 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | 0.003965 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | -0.006060 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | 0.004384 |
| 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | 0.005445 |
| 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.006573 |
| 3 2 1 2 | 2 1 2 1 | 25 87 | (-) 8625 | -0.004254 |
| 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.006284 |
| 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.007112 |
| 4 2 2 2 | 11 2 1 1 | 57 88 | (-) 8757 | 0.004205 |
| 4 2 2 2 | 9 6 1 1 | 55 92 | (-) 9155 | 0.004509 |
| 1 2 3 2 | 1 2 1 1 | 58 88 | (-) 8758 | 0.003949 |
| 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.006701 |
| 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | 0.003967 |
| 3 2 2 1 | 12 18 1 1 | 34 18 | (-) 14390 | -0.004743 |
| 3 2 2 1 | 20 14 1 2 | 42 37 | (+) 15690 | 0.004505 |
| 3 2 2 1 | 6 18 1 2 | 28 41 | (-) 15948 | -0.004524 |
| 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005527 |
| 2 2 3 1 | 3 1 1 1 | 48 1 | (-) 13248 | -0.004560 |
| 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.005362 |
| 2 2 3 1 | 15 17 1 1 | 60 17 | (-) 14348 | -0.004024 |
| 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | -0.005296 |
| 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.004108 |
| 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | -0.006058 |
| 4 1 1 2 | 9 26 2 1 | 20 72 | (+) 18048 | -0.005156 |
| 4 1 1 2 | 5 29 2 1 | 16 75 | (-) 18248 | -0.004524 |
| 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005527 |
| 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.004306 |
| 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | 0.005773 |
| 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | -0.006083 |
| 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.006613 |
| 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | 0.006204 |
| 3 1 2 2 | 8 25 1 1 | 30 71 | (-) 17990 | 0.004886 |
| 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | 0.005619 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.010830 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.006862 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.004108 |
| 2 1 3 2 | 21 23 1 1 | 66 69 | (-) 17890 | -0.004076 |
| 2 1 3 2 | 11 24 1 1 | 56 70 | (+) 17948 | 0.004106 |
| 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.005319 |
| 2 1 3 2 | 12 24 1 1 | 57 70 | (-) 17949 | -0.004290 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (+) 17951 | 0.004505 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.006535 |
| 2 1 3 2 | 6 30 1 1 | 51 76 | (-) 18351 | -0.004420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.199061
Printed all double excitations greater than 0.003872
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.361514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361551 9.838297
Converged root to diff. -0.000037 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.816811249003649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6778 %
Double Excitation Contribution (+/-): 0.3007 % / 1.0215 %
||T1||/||T2|| : 8.6390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.957238 |
| 1 3 | 4 1 | 61 | | 0.216712 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.033962 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.038190 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.026014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198673
Printed all double excitations greater than 0.022997
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.565701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5181426160 14.0993777997
2 0.5218599215 14.2005308288
3 0.5648813108 15.3712023801
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.660219388725807
@@ 4 2 -459.656502083193004
@@ 4 3 -459.613480693974054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3942 %
Double Excitation Contribution : 4.6058 %
||T1||/||T2|| : 4.5510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.687085 |
| 3 2 | 1 1 | 23 | | 0.687085 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.056314 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063861 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.056314 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195340
Printed all double excitations greater than 0.042922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5651 %
Double Excitation Contribution : 4.4349 %
||T1||/||T2|| : 4.6420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.687030 |
| 3 2 | 1 1 | 23 | | -0.687030 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053663 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.053663 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.053663 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.053663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195515
Printed all double excitations greater than 0.042119
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9281 %
Double Excitation Contribution : 4.0719 %
||T1||/||T2|| : 4.8537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.687216 |
| 3 2 | 2 1 | 24 | | -0.687212 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.009700 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.011043 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.009700 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.011043 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.009556 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.011877 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.017151 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.032360 |
| 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | 0.008177 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.016278 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.012792 |
| 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | -0.012792 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | -0.008640 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.023527 |
| 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | -0.009138 |
| 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | 0.009360 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.019734 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.032360 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.016278 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.023527 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | -0.009360 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.019734 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.032360 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.023527 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.016278 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | 0.009360 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.019734 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.009557 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.012792 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.011877 |
| 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | 0.012792 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.017151 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.008640 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.032360 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.023527 |
| 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | 0.009138 |
| 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | -0.008177 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.016278 |
| 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | 0.009360 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.019734 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.012705 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.015924 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.012705 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.012705 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | -0.015924 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | -0.008388 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | -0.015924 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | 0.008388 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | 0.008388 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | -0.008388 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.012705 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.015924 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.020371 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.012053 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.012475 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.012525 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.017632 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.010355 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.011537 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.013928 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.020388 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008360 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.011696 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.009117 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.018873 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.009394 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | 0.008766 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.020371 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.012053 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.017504 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.011992 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.009572 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.017504 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | -0.012221 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.011992 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | 0.009000 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.018873 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.017504 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.011992 |
| 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.009701 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | -0.008496 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.018030 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.020371 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.010052 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.012053 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.034286 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.016769 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.014388 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.018873 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.011014 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | -0.008282 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.018873 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.013995 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.009572 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | 0.008496 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | 0.012221 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.011992 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | -0.009000 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.013995 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.018030 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.020371 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.010052 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.012053 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.017632 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.010356 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.018873 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.020388 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.011696 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.009117 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.018873 |
| 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.009701 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.012475 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.017504 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.034286 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.016769 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.014389 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.018873 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.012525 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.011537 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.013928 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.011014 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008360 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | 0.008282 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.018873 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.009394 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | -0.008766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.195886
Printed all double excitations greater than 0.008072
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= 0.564881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.518143 14.099395
2 0.521860 14.200544
3 0.564882 15.371220
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 -459.613480030681956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3942 %
Double Excitation Contribution : 4.6058 %
||T1||/||T2|| : 4.5510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.687085 |
| 3 2 | 1 1 | 23 | | 0.687085 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.056314 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063861 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.056314 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195340
Printed all double excitations greater than 0.042922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5651 %
Double Excitation Contribution : 4.4349 %
||T1||/||T2|| : 4.6420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.687030 |
| 3 2 | 1 1 | 23 | | -0.687030 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053663 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.053663 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.053663 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.053663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195515
Printed all double excitations greater than 0.042119
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9281 %
Double Excitation Contribution : 4.0719 %
||T1||/||T2|| : 4.8537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.687216 |
| 3 2 | 2 1 | 24 | | -0.687212 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.009700 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.011043 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.009700 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.011043 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.009556 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.011877 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.017151 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.032360 |
| 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | 0.008177 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.016278 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.012792 |
| 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | -0.012792 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | -0.008640 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.023527 |
| 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | -0.009138 |
| 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | 0.009360 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.019734 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.032360 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.016278 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.023527 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | -0.009360 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.019734 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.032360 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.023527 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.016278 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | 0.009360 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.019734 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.009557 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.012792 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.011877 |
| 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | 0.012792 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.017151 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.008640 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.032360 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.023527 |
| 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | 0.009138 |
| 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | -0.008177 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.016278 |
| 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | 0.009360 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.019734 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.012705 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.015924 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.012705 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.012705 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | -0.015924 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | -0.008388 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | -0.015924 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | 0.008388 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | 0.008388 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | -0.008388 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.012705 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.015924 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.020371 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.012053 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.012475 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.012525 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.017632 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.010355 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.011537 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.013928 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.020388 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008360 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.011696 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.009117 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.018873 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.009394 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | 0.008766 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.020371 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.012053 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.017504 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.011992 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.009572 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.017504 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | -0.012221 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.011992 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | 0.009000 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.018873 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.017504 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.011992 |
| 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.009701 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | -0.008496 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.018030 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.020371 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.010052 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.012053 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.034286 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.016769 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.014388 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.018873 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.011014 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | -0.008282 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.018873 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.013995 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.009572 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | 0.008496 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | 0.012221 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.011992 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | -0.009000 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.013995 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.018030 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.020371 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.010052 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.012053 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.017632 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.010356 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.018873 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.020388 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.011696 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.009117 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.018873 |
| 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.009701 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.012475 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.017504 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.034286 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.016769 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.014389 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.018873 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.012525 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.011537 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.013928 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.011014 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008360 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | 0.008282 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.018873 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.009394 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | -0.008766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.195886
Printed all double excitations greater than 0.008072
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= 0.521860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.518196 14.100827
2 0.521906 14.201787
Converged root to diff. -0.000046 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.656455929830088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4062 %
Double Excitation Contribution : 4.5938 %
||T1||/||T2|| : 4.5572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.687129 |
| 3 2 | 1 1 | 23 | | 0.687129 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.056188 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063762 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.056188 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195352
Printed all double excitations greater than 0.042866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5771 %
Double Excitation Contribution : 4.4229 %
||T1||/||T2|| : 4.6486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.687074 |
| 3 2 | 1 1 | 23 | | -0.687074 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053542 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.053542 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.053542 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.053542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195527
Printed all double excitations greater than 0.042062
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.518196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.518197 14.100852
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.660165229033680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4075 %
Double Excitation Contribution : 4.5925 %
||T1||/||T2|| : 4.5579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.687133 |
| 3 2 | 1 1 | 23 | | 0.687133 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.056171 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063749 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.056171 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195354
Printed all double excitations greater than 0.042860
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.540648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5075662922 13.8115813881
2 0.5228490616 14.2274466989
3 0.5405057210 14.7079088429
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.670795712568520
@@ 4 2 -459.655512943138092
@@ 4 3 -459.637856283694703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8482 %
Double Excitation Contribution (+/-): 0.2102 % / 0.9416 %
||T1||/||T2|| : 9.2640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.696695 |
| 3 2 | 1 1 | 23 | | 0.696695 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025748 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.021464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6331 %
Double Excitation Contribution (+/-): 0.2290 % / 1.1378 %
||T1||/||T2|| : 8.4947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.698584 |
| 3 2 | 1 1 | 23 | | -0.698584 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.031091 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.031091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198628
Printed all double excitations greater than 0.023383
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1040 %
Double Excitation Contribution (+/-): 0.1501 % / 0.7459 %
||T1||/||T2|| : 10.5171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.693968 |
| 3 2 | 2 1 | 24 | | 0.693968 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003912 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003912 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.005304 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.005660 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.005304 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.005660 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.004582 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.005247 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.004371 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.008046 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.005437 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.005942 |
| 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | 0.004660 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.004728 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.016299 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008261 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | -0.004588 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.011092 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | -0.004653 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.009407 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.004728 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.016299 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | -0.004588 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.011092 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008261 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | 0.004653 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.009407 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.004582 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.005247 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.004371 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.008046 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.005942 |
| 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | -0.004660 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.005437 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005878 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.005425 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.006873 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | 0.005180 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.004813 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.006873 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.008215 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | 0.004403 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | -0.006998 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.008215 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.005593 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | (+) 6750 | 0.004250 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | -0.004403 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003950 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003950 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.005425 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005878 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.006099 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.007144 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | 0.004250 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.008878 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004969 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (-) 13148 | 0.003890 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005220 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.004072 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.005804 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | -0.004006 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.007066 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.007592 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.003941 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004361 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.006004 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | 0.004717 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | 0.004961 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | 0.004578 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.005993 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (-) 13015 | -0.003876 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.004830 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.004217 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.009084 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.006108 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | 0.003925 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.006178 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | 0.004533 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009647 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.004254 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.009157 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006373 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.010632 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.005112 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.006107 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.017092 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005854 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006808 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006228 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005441 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003891 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.005069 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.004830 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.004254 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.006108 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | 0.003925 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.006178 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | 0.004533 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.005069 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | (-) 16028 | -0.003876 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.009157 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006373 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.010632 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.005112 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.006107 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.005993 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.008878 |
| 3 2 2 2 | 19 5 1 1 | 41 91 | (-) 16161 | 0.003890 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005220 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009647 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004969 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.007592 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.006004 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | 0.004717 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.006099 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.007144 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.004217 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.009084 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.017092 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005854 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006808 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006228 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | 0.004250 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.004072 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.005804 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | -0.004006 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.007066 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005441 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.003941 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004361 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003891 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | 0.004961 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | 0.004578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199102
Printed all double excitations greater than 0.003786
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= 0.540506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507566 13.811580
2 0.522849 14.227445
3 0.540506 14.707910
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 -459.637856257043723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8482 %
Double Excitation Contribution (+/-): 0.2102 % / 0.9416 %
||T1||/||T2|| : 9.2640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.696695 |
| 3 2 | 1 1 | 23 | | 0.696695 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025748 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.021464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6331 %
Double Excitation Contribution (+/-): 0.2290 % / 1.1378 %
||T1||/||T2|| : 8.4947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.698584 |
| 3 2 | 1 1 | 23 | | -0.698584 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.031091 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.031091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198628
Printed all double excitations greater than 0.023383
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1040 %
Double Excitation Contribution (+/-): 0.1501 % / 0.7459 %
||T1||/||T2|| : 10.5171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.693968 |
| 3 2 | 2 1 | 24 | | 0.693968 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003912 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003912 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.005304 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.005660 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.005304 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.005660 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.004582 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.005247 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.004371 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.008046 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.005437 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.005942 |
| 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | 0.004660 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.004728 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.016299 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008261 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | -0.004588 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.011092 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | -0.004653 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.009407 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.004728 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.016299 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | -0.004588 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.011092 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008261 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | 0.004653 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.009407 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.004582 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.005247 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.004371 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.008046 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.005942 |
| 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | -0.004660 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.005437 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005878 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.005425 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.006873 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | 0.005180 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.004813 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.006873 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.008215 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | 0.004403 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | -0.006998 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.008215 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.005593 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | (+) 6750 | 0.004250 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | -0.004403 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003950 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003950 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.005425 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005878 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.006099 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.007144 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | 0.004250 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.008878 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004969 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (-) 13148 | 0.003890 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005220 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.004072 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.005804 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | -0.004006 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.007066 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.007592 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.003941 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004361 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.006004 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | 0.004717 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | 0.004961 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | 0.004578 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.005993 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (-) 13015 | -0.003876 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.004830 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.004217 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.009084 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.006108 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | 0.003925 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.006178 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | 0.004533 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009647 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.004254 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.009157 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006373 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.010632 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.005112 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.006107 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.017092 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005854 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006808 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006228 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005441 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003891 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.005069 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.004830 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.004254 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.006108 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | 0.003925 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.006178 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | 0.004533 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.005069 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | (-) 16028 | -0.003876 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.009157 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006373 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.010632 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.005112 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.006107 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.005993 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.008878 |
| 3 2 2 2 | 19 5 1 1 | 41 91 | (-) 16161 | 0.003890 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005220 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009647 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004969 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.007592 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.006004 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | 0.004717 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.006099 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.007144 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.004217 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.009084 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.017092 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005854 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006808 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006228 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | 0.004250 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.004072 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.005804 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | -0.004006 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.007066 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005441 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.003941 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004361 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003891 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | 0.004961 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | 0.004578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199102
Printed all double excitations greater than 0.003786
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= 0.522849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507561 13.811435
2 0.522867 14.227934
Converged root to diff. -0.000018 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.655495024088793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8482 %
Double Excitation Contribution (+/-): 0.2102 % / 0.9416 %
||T1||/||T2|| : 9.2640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.696695 |
| 3 2 | 1 1 | 23 | | 0.696695 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025748 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.021464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6347 %
Double Excitation Contribution (+/-): 0.2288 % / 1.1366 %
||T1||/||T2|| : 8.4995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.698590 |
| 3 2 | 1 1 | 23 | | -0.698590 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.031067 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.031067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198630
Printed all double excitations greater than 0.023370
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.507561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507596 13.812390
Converged root to diff. -0.000035 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.670765984020875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8506 %
Double Excitation Contribution (+/-): 0.2097 % / 0.9397 %
||T1||/||T2|| : 9.2736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.696704 |
| 3 2 | 1 1 | 23 | | 0.696704 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025702 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198847
Printed all double excitations greater than 0.021442
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -459.9280491002
Total MP2 energy: -460.1511030181
Total CC2 energy: -460.1516264235
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5231672 | 14.23610 | 114821.934 | 97.66 |
| ^1A1 | 2 | 0.5559521 | 15.12823 | 122017.382 | 96.36 |
| ^1A1 | 3 | 0.5694737 | 15.49617 | 124985.020 | 96.68 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4896604 | 13.32434 | 107468.035 | 99.42 |
| ^3A1 | 2 | 0.5110655 | 13.90680 | 112165.909 | 99.24 |
| ^3A1 | 3 | 0.5113751 | 13.91522 | 112233.857 | 99.45 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3741803 | 10.18196 | 82123.091 | 96.90 |
| ^1B1 | 2 | 0.4459140 | 12.13394 | 97866.811 | 97.45 |
| ^1B1 | 3 | 0.4951013 | 13.47239 | 108662.176 | 97.02 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3639999 | 9.90494 | 79888.752 | 99.07 |
| ^3B1 | 2 | 0.4088341 | 11.12494 | 89728.721 | 99.40 |
| ^3B1 | 3 | 0.4853289 | 13.20647 | 106517.379 | 99.11 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3741803 | 10.18196 | 82123.091 | 96.90 |
| ^1B2 | 2 | 0.4459140 | 12.13394 | 97866.811 | 97.45 |
| ^1B2 | 3 | 0.4951013 | 13.47239 | 108662.176 | 97.02 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3639999 | 9.90494 | 79888.752 | 99.07 |
| ^3B2 | 2 | 0.4088341 | 11.12494 | 89728.721 | 99.40 |
| ^3B2 | 3 | 0.4853289 | 13.20647 | 106517.379 | 99.11 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5231675 | 14.23611 | 114821.984 | 97.15 |
| ^1A2 | 2 | 0.5268489 | 14.33629 | 115629.958 | 97.30 |
| ^1A2 | 3 | 0.5717273 | 15.55749 | 125479.631 | 97.65 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5110659 | 13.90681 | 112166.000 | 99.24 |
| ^3A2 | 2 | 0.5280211 | 14.36818 | 115887.232 | 99.13 |
| ^3A2 | 3 | 0.5444952 | 14.81647 | 119502.893 | 99.45 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.6284591929
2 ^1A1 -459.5956743186
3 ^1A1 -459.5821527678
1 ^3A1 -459.6619660205
2 ^3A1 -459.6405609328
3 ^3A1 -459.6402513408
1 ^1B1 -459.7774460872
2 ^1B1 -459.7057124185
3 ^1B1 -459.6565251148
1 ^3B1 -459.7876264852
2 ^3B1 -459.7427922855
3 ^3B1 -459.6662975279
1 ^1B2 -459.7774460872
2 ^1B2 -459.7057124185
3 ^1B2 -459.6565251148
1 ^3B2 -459.7876264852
2 ^3B2 -459.7427922855
3 ^3B2 -459.6662975279
1 ^1A2 -459.6284589630
2 ^1A2 -459.6247775635
3 ^1A2 -459.5798991535
1 ^3A2 -459.6405605173
2 ^3A2 -459.6236053394
3 ^3A2 -459.6071311737
Total SCF energy: -459.9280491002
Total RSTAR energy: -460.1516264235
Total CCSD energy: -460.1692464044
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5199787 | 14.14934 | 114122.136 | 96.73 |
| ^1A1 | 2 | 0.5511694 | 14.99808 | 120967.703 | 94.84 |
| ^1A1 | 3 | 0.5667711 | 15.42263 | 124391.870 | 95.66 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4884630 | 13.29175 | 107205.239 | 99.27 |
| ^3A1 | 2 | 0.5082315 | 13.82968 | 111543.923 | 99.24 |
| ^3A1 | 3 | 0.5089729 | 13.84986 | 111706.643 | 99.04 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3733922 | 10.16052 | 81950.108 | 96.21 |
| ^1B1 | 2 | 0.4422506 | 12.03425 | 97062.794 | 96.36 |
| ^1B1 | 3 | 0.4922055 | 13.39359 | 108026.621 | 96.02 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3630487 | 9.87906 | 79679.980 | 98.91 |
| ^3B1 | 2 | 0.4060732 | 11.04982 | 89122.774 | 99.18 |
| ^3B1 | 3 | 0.4831052 | 13.14596 | 106029.342 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3733922 | 10.16052 | 81950.108 | 96.21 |
| ^1B2 | 2 | 0.4422506 | 12.03425 | 97062.794 | 96.36 |
| ^1B2 | 3 | 0.4922055 | 13.39359 | 108026.621 | 96.02 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3630487 | 9.87906 | 79679.980 | 98.91 |
| ^3B2 | 2 | 0.4060732 | 11.04982 | 89122.774 | 99.18 |
| ^3B2 | 3 | 0.4831052 | 13.14596 | 106029.342 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5199792 | 14.14935 | 114122.248 | 96.08 |
| ^1A2 | 2 | 0.5236892 | 14.25031 | 114936.489 | 96.28 |
| ^1A2 | 3 | 0.5657009 | 15.39350 | 124156.998 | 96.36 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5089716 | 13.84982 | 111706.360 | 99.04 |
| ^3A2 | 2 | 0.5243000 | 14.26693 | 115070.539 | 98.85 |
| ^3A2 | 3 | 0.5406480 | 14.71178 | 118658.511 | 99.20 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.6492676902
2 ^1A1 -459.6180769881
3 ^1A1 -459.6024753373
1 ^3A1 -459.6807833896
2 ^3A1 -459.6610148907
3 ^3A1 -459.6602734839
1 ^1B1 -459.7958542362
2 ^1B1 -459.7269957710
3 ^1B1 -459.6770408986
1 ^3B1 -459.8061976999
2 ^3B1 -459.7631731621
3 ^3B1 -459.6861411704
1 ^1B2 -459.7958542362
2 ^1B2 -459.7269957710
3 ^1B2 -459.6770408986
1 ^3B2 -459.8061976999
2 ^3B2 -459.7631731621
3 ^3B2 -459.6861411704
1 ^1A2 -459.6492671790
2 ^1A2 -459.6455572220
3 ^1A2 -459.6035454907
1 ^3A2 -459.6602747721
2 ^3A2 -459.6449464473
3 ^3A2 -459.6285984406
Total SCF energy: -459.9280491002
Total RSTAR energy: -460.1692464044
Total CC3 energy: -460.1783620047
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5181995 | 14.10092 | 113731.633 | 96.20 |
| ^1A1 | 2 | 0.5483620 | 14.92169 | 120351.538 | 93.48 |
| ^1A1 | 3 | 0.5634699 | 15.33280 | 123667.346 | 94.66 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4878947 | 13.27629 | 107080.509 | 99.15 |
| ^3A1 | 2 | 0.5075942 | 13.81234 | 111404.046 | 98.85 |
| ^3A1 | 3 | 0.5079408 | 13.82177 | 111480.129 | 99.13 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3713874 | 10.10596 | 81510.104 | 95.45 |
| ^1B1 | 2 | 0.4408696 | 11.99667 | 96759.694 | 95.87 |
| ^1B1 | 3 | 0.4900611 | 13.33524 | 107555.972 | 95.28 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3615508 | 9.83830 | 79351.218 | 98.68 |
| ^3B1 | 2 | 0.4056107 | 11.03723 | 89021.251 | 99.06 |
| ^3B1 | 3 | 0.4814484 | 13.10088 | 105665.712 | 98.67 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3713874 | 10.10596 | 81510.104 | 95.45 |
| ^1B2 | 2 | 0.4408696 | 11.99667 | 96759.694 | 95.87 |
| ^1B2 | 3 | 0.4900611 | 13.33524 | 107555.972 | 95.28 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3615508 | 9.83830 | 79351.218 | 98.68 |
| ^3B2 | 2 | 0.4056107 | 11.03723 | 89021.251 | 99.06 |
| ^3B2 | 3 | 0.4814484 | 13.10088 | 105665.712 | 98.67 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5181968 | 14.10085 | 113731.045 | 95.41 |
| ^1A2 | 2 | 0.5219061 | 14.20179 | 114545.142 | 95.58 |
| ^1A2 | 3 | 0.5648820 | 15.37122 | 123977.262 | 95.93 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5075960 | 13.81239 | 111404.449 | 98.85 |
| ^3A2 | 2 | 0.5228670 | 14.22793 | 114756.037 | 98.63 |
| ^3A2 | 3 | 0.5405057 | 14.70791 | 118627.299 | 99.10 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.6601625532
2 ^1A1 -459.6300000450
3 ^1A1 -459.6148921125
1 ^3A1 -459.6904673015
2 ^3A1 -459.6707678192
3 ^3A1 -459.6704211597
1 ^1B1 -459.8069746433
2 ^1B1 -459.7374923936
3 ^1B1 -459.6883009355
1 ^3B1 -459.8168112490
2 ^3B1 -459.7727513361
3 ^3B1 -459.6969135924
1 ^1B2 -459.8069746433
2 ^1B2 -459.7374923936
3 ^1B2 -459.6883009355
1 ^3B2 -459.8168112490
2 ^3B2 -459.7727513361
3 ^3B2 -459.6969135924
1 ^1A2 -459.6601652290
2 ^1A2 -459.6564559298
3 ^1A2 -459.6134800307
1 ^3A2 -459.6707659840
2 ^3A2 -459.6554950241
3 ^3A2 -459.6378562570
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 6968.582 1758.017
Date and time (Linux) : Thu Jan 23 08:51:23 2020
Host name : nazare034.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 56 minutes 12 seconds
Total wall time used in DALTON: 29 minutes 19 seconds
Date and time (Linux) : Thu Jan 23 08:51:23 2020
Host name : nazare034.cluster
Reference in New Issue Copy Permalink