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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 18:38:19 2020
Host name : nazare086.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
5 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 2.600
*******************************************************************
*********** 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 0.07283455 Isotope 1
1 : 0.00000000 0.00000000 -2.52716545 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 139 109
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.5271654542
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0728345458
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 1.375861 0.000000
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.375861
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.854362 0.000000 1.000000 0.000000
IC 1.854362 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 272535.31 MHz ( 9.090799 cm-1)
@ Nuclear repulsion energy : 6.538461538462 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 48 25 25 11
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H s 4
5 H pz 7
6 H pz 10
7 H pz 13
8 H dxx 14
9 H dyy 17
10 H dzz 19
11 H dxx 20
12 H dyy 23
13 H dzz 25
14 H fxxz 28
15 H fyyz 33
16 H fzzz 35
17 Cl s 36
18 Cl s 37
19 Cl s 38
20 Cl s 39
21 Cl s 40
22 Cl s 41
23 Cl pz 44
24 Cl pz 47
25 Cl pz 50
26 Cl pz 53
27 Cl pz 56
28 Cl dxx 57
29 Cl dyy 60
30 Cl dzz 62
31 Cl dxx 63
32 Cl dyy 66
33 Cl dzz 68
34 Cl dxx 69
35 Cl dyy 72
36 Cl dzz 74
37 Cl fxxz 77
38 Cl fyyz 82
39 Cl fzzz 84
40 Cl fxxz 87
41 Cl fyyz 92
42 Cl fzzz 94
43 Cl g500 95
44 Cl g500 98
45 Cl g500 100
46 Cl g500 105
47 Cl g500 107
48 Cl g500 109
Symmetry B1 ( 2)
49 H px 5
50 H px 8
51 H px 11
52 H dxz 16
53 H dxz 22
54 H fxxx 26
55 H fxyy 29
56 H fxzz 31
57 Cl px 42
58 Cl px 45
59 Cl px 48
60 Cl px 51
61 Cl px 54
62 Cl dxz 59
63 Cl dxz 65
64 Cl dxz 71
65 Cl fxxx 75
66 Cl fxyy 78
67 Cl fxzz 80
68 Cl fxxx 85
69 Cl fxyy 88
70 Cl fxzz 90
71 Cl g500 97
72 Cl g500 102
73 Cl g500 104
Symmetry B2 ( 3)
74 H py 6
75 H py 9
76 H py 12
77 H dyz 18
78 H dyz 24
79 H fxxy 27
80 H fyyy 32
81 H fyzz 34
82 Cl py 43
83 Cl py 46
84 Cl py 49
85 Cl py 52
86 Cl py 55
87 Cl dyz 61
88 Cl dyz 67
89 Cl dyz 73
90 Cl fxxy 76
91 Cl fyyy 81
92 Cl fyzz 83
93 Cl fxxy 86
94 Cl fyyy 91
95 Cl fyzz 93
96 Cl g500 99
97 Cl g500 106
98 Cl g500 108
Symmetry A2 ( 4)
99 H dxy 15
100 H dxy 21
101 H fxyz 30
102 Cl dxy 58
103 Cl dxy 64
104 Cl dxy 70
105 Cl fxyz 79
106 Cl fxyz 89
107 Cl g500 96
108 Cl g500 101
109 Cl g500 103
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -1.28897818 -3.27625552 -10.92841208
Time used in DERHAM is 0.13 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% )
HERMIT - Megabytes written: 47.178
Time used in TWOINT is 2.05 seconds
Total CPU time used in HERMIT: 2.40 seconds
Total wall time used in HERMIT: 0.62 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.884312 -10.686432 -8.072675 -2.466972 -0.691581
-0.291352 -0.222224 -0.140852 -0.019748
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 18:38:20 2020
Host name : nazare086.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 109 | 48 25 25 11
@ Number of basis functions 109 | 48 25 25 11
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.83 seconds
WALL time used in FORMSUP is 0.25 seconds
@ 1 -460.024854168 1.48D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003930
@ MULPOP H 0.12; Cl -0.12;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.098775526 2.79D-01 -7.39D-02 5 2 2 0
Virial theorem: -V/T = 1.999386
@ MULPOP H 0.17; Cl -0.17;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.104142812 8.24D-02 -5.37D-03 5 2 2 0
Virial theorem: -V/T = 2.000618
@ MULPOP H 0.17; Cl -0.17;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.104771250 2.36D-02 -6.28D-04 5 2 2 0
Virial theorem: -V/T = 2.000263
@ MULPOP H 0.19; Cl -0.19;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.104875002 6.08D-03 -1.04D-04 5 2 2 0
Virial theorem: -V/T = 2.000305
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 6 -460.104882253 1.38D-03 -7.25D-06 5 2 2 0
Virial theorem: -V/T = 2.000308
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 7 -460.104882541 3.39D-04 -2.88D-07 5 2 2 0
Virial theorem: -V/T = 2.000311
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 8 -460.104882560 8.46D-05 -1.92D-08 5 2 2 0
Virial theorem: -V/T = 2.000310
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 9 -460.104882561 9.43D-06 -9.96D-10 5 2 2 0
Virial theorem: -V/T = 2.000311
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 10 -460.104882561 9.49D-07 -9.09D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.104882561345 9.49D-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 -104.85308555 -10.57624361 -8.04316976 -1.09976491 -0.60359230
0.08651234 0.24464840 0.25537622 0.38876512 0.51865701
0.68528633 0.93959349 1.03397121 1.09417018 1.47682555
1.49913844 1.50577356 1.52969356 2.14603102 2.24673970
2.28113476 2.44140879 2.59547953 3.12165816 3.63077522
2 B1 -8.04170151 -0.47422832 0.30049651 0.43146951 0.77589589
1.14056682 1.41349092 1.55934986 1.73753628 2.02307369
2.31253319 2.90456496 3.90964223 3.99975466 4.29702511
4.30521398 4.51213423 4.81030462 6.05648022 6.18575607
7.72723720 8.62879624
3 B2 -8.04170151 -0.47422832 0.30049651 0.43146951 0.77589589
1.14056682 1.41349092 1.55934986 1.73753628 2.02307369
2.31253319 2.90456496 3.90964223 3.99975466 4.29702511
4.30521398 4.51213423 4.81030462 6.05648022 6.18575607
7.72723720 8.62879624
4 A2 0.51865701 1.47682555 1.50577356 2.28113476 3.94107660
3.99435347 4.02564802 4.33127123 6.55607922 8.19789413
8.71445569
E(LUMO) : 0.08651234 au (symmetry 1)
- E(HOMO) : -0.47422832 au (symmetry 3)
------------------------------------------
gap : 0.56074066 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.426 0.400
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.104882561345
@ Nuclear repulsion: 6.538461538462
@ Electronic energy: -466.643344099807
@ Final gradient norm: 0.000000948727
Date and time (Linux) : Wed Jan 22 18:38:20 2020
Host name : nazare086.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s -0.0000 -0.0000 -0.0018 0.3178 0.6557 -0.4703 0.1640
2 H :s 0.0001 -0.0001 0.0005 -0.0124 -0.0230 -0.0576 -0.2641
3 H :s 0.0001 0.0001 0.0018 -0.0978 -0.0876 0.3735 1.9286
4 H :s 0.0000 0.0002 0.0005 -0.0829 -0.1263 -1.9821 -1.1109
5 H :pz -0.0001 -0.0003 -0.0002 0.0019 0.0055 -0.0488 -0.0267
6 H :pz 0.0003 0.0011 0.0005 0.0148 0.0059 0.2003 0.0859
7 H :pz 0.0000 0.0000 0.0005 0.0103 0.0174 -0.1787 -0.1997
10 H :dzz -0.0000 0.0000 -0.0001 0.0013 0.0012 -0.0020 -0.0116
11 H :dxx -0.0000 0.0000 -0.0001 0.0015 -0.0010 -0.0374 -0.1275
12 H :dyy -0.0000 0.0000 -0.0001 0.0015 -0.0010 -0.0374 -0.1275
13 H :dzz 0.0001 0.0001 0.0002 0.0038 0.0021 -0.0471 -0.1657
14 H :fxxz -0.0000 -0.0001 -0.0000 -0.0005 0.0007 -0.0212 -0.0096
15 H :fyyz -0.0000 -0.0001 -0.0000 -0.0005 0.0007 -0.0212 -0.0096
16 H :fzzz -0.0000 -0.0001 -0.0000 -0.0001 0.0011 -0.0206 -0.0162
17 Cl :s 1.0002 -0.0001 -0.0000 0.0000 -0.0002 0.0002 -0.0015
18 Cl :s 0.0024 -1.0037 0.0015 -0.0032 -0.0085 0.0108 -0.0287
19 Cl :s 0.0062 -0.0114 -0.0082 0.9382 -0.2731 0.2681 -0.1490
20 Cl :s 0.0012 0.0096 -0.0007 0.0214 0.0313 -0.1337 0.4584
21 Cl :s -0.0036 -0.0173 0.0005 -0.0397 -0.0181 -0.5696 -0.2514
22 Cl :s -0.0015 0.0009 0.0019 -0.0327 -0.1792 2.5140 -1.0111
23 Cl :pz -0.0027 -0.0051 0.9887 0.0061 0.0159 0.1368 -0.2873
24 Cl :pz -0.0090 -0.0279 -0.0361 -0.0590 -0.7276 0.0760 -0.8579
25 Cl :pz 0.0052 0.0180 0.0229 0.0015 -0.0075 -0.6285 1.5873
26 Cl :pz 0.0054 0.0168 0.0246 -0.0028 -0.0056 0.9560 -3.1603
27 Cl :pz 0.0020 0.0064 0.0076 0.0126 0.0546 -1.1161 1.3291
28 Cl :dxx -0.0006 0.0030 0.0012 -0.0022 -0.0106 0.0084 -0.0167
29 Cl :dyy -0.0006 0.0030 0.0012 -0.0022 -0.0106 0.0084 -0.0167
30 Cl :dzz -0.0006 0.0004 -0.0009 0.0061 0.0234 -0.0227 0.0813
31 Cl :dxx -0.0000 -0.0030 -0.0005 0.0049 0.0157 -0.0343 0.0899
32 Cl :dyy -0.0000 -0.0030 -0.0005 0.0049 0.0157 -0.0343 0.0899
33 Cl :dzz 0.0001 0.0042 0.0051 -0.0003 -0.0112 0.0032 -0.0106
34 Cl :dxx -0.0001 0.0013 0.0002 0.0049 0.0081 -0.2235 0.1500
35 Cl :dyy -0.0001 0.0013 0.0002 0.0049 0.0081 -0.2235 0.1500
36 Cl :dzz -0.0001 0.0010 -0.0001 0.0078 0.0380 -0.1471 0.3122
37 Cl :fxxz -0.0002 -0.0010 -0.0015 0.0006 0.0020 -0.0036 0.0174
38 Cl :fyyz -0.0002 -0.0010 -0.0015 0.0006 0.0020 -0.0036 0.0174
40 Cl :fxxz -0.0001 -0.0005 -0.0009 0.0020 0.0051 -0.1317 0.4037
41 Cl :fyyz -0.0001 -0.0005 -0.0009 0.0020 0.0051 -0.1317 0.4037
42 Cl :fzzz -0.0001 -0.0003 -0.0009 -0.0005 -0.0019 -0.1507 0.3743
45 Cl :g500 -0.0001 0.0007 -0.0003 0.0007 0.0017 -0.0050 0.0117
47 Cl :g500 -0.0001 0.0007 -0.0003 0.0007 0.0017 -0.0050 0.0117
48 Cl :g500 -0.0000 -0.0000 -0.0005 0.0014 0.0044 -0.0049 0.0234
Orbital 8 9 10 11 12 13 14
1 H :s 0.0991 0.2615 0.0000 -0.4338 -0.3210 -0.9558 -2.0592
2 H :s 0.0211 -0.0300 -0.0000 -0.2134 -0.0166 -0.1524 -1.3889
3 H :s -0.3851 -0.3086 0.0000 2.3325 -2.3364 -5.0079 6.3635
4 H :s 0.6698 -3.3158 -0.0000 -0.4570 0.4611 -2.3247 0.3037
5 H :pz -0.0487 -0.1809 0.0000 -0.4958 -0.0101 -0.3349 0.3561
6 H :pz 0.1756 0.6255 -0.0000 1.8040 0.0313 1.1383 -1.3850
7 H :pz -0.2933 -0.8497 0.0000 -1.1020 -1.3881 -4.7218 1.3939
8 H :dxx -0.0009 -0.0052 0.0005 -0.0069 -0.0050 -0.0151 -0.0183
9 H :dyy -0.0009 -0.0052 -0.0005 -0.0069 -0.0050 -0.0151 -0.0183
10 H :dzz 0.0008 0.0052 -0.0000 -0.0124 0.0017 0.0157 -0.0381
11 H :dxx 0.0037 -0.0116 -0.0041 -0.1128 -0.0060 -0.0075 -0.5077
12 H :dyy 0.0037 -0.0116 0.0041 -0.1128 -0.0060 -0.0075 -0.5077
13 H :dzz 0.0109 -0.0293 -0.0000 -0.1510 -0.1107 -0.4030 -0.5329
14 H :fxxz -0.0183 -0.0725 0.0008 -0.1774 -0.0051 -0.1311 0.1334
15 H :fyyz -0.0183 -0.0725 -0.0008 -0.1774 -0.0051 -0.1311 0.1334
16 H :fzzz -0.0159 -0.0621 0.0000 -0.1928 -0.0100 -0.1444 0.1174
17 Cl :s -0.0126 0.0066 0.0000 -0.0034 -0.0290 0.0126 -0.0035
18 Cl :s -0.2137 0.1137 0.0000 -0.0613 -0.5522 0.2513 -0.0674
19 Cl :s -0.3269 0.0656 -0.0000 -0.1973 -2.0661 1.0242 -0.1922
20 Cl :s 4.2631 -2.8338 -0.0000 1.7110 10.7469 -6.4524 1.5496
21 Cl :s -1.8571 -0.3584 0.0000 -1.0273 -11.1591 7.4584 -2.3338
22 Cl :s -11.2919 12.5220 0.0000 -3.6158 -14.2616 13.9312 -2.6832
23 Cl :pz 0.3171 0.7582 -0.0000 -0.3596 0.2817 0.0837 -0.9716
24 Cl :pz 1.4185 3.1291 -0.0000 -1.2067 0.6037 -0.1838 -3.1282
25 Cl :pz -1.7153 -3.5404 -0.0000 2.0435 -2.3303 -1.0411 5.7145
26 Cl :pz 3.2483 5.9156 0.0000 -4.1760 4.2743 -0.3662 -10.4141
27 Cl :pz -0.9516 -3.9432 0.0000 1.4078 -0.7588 -2.4375 2.2828
28 Cl :dxx 0.1163 -0.0705 -0.0682 0.0881 0.2885 -0.1441 0.0720
29 Cl :dyy 0.1163 -0.0705 0.0682 0.0881 0.2885 -0.1441 0.0720
30 Cl :dzz 0.1301 -0.0775 0.0000 -0.0671 0.2590 -0.0797 -0.0144
31 Cl :dxx 0.5681 -0.4010 -0.0527 0.2208 1.4339 -0.8862 0.1402
32 Cl :dyy 0.5681 -0.4010 0.0527 0.2208 1.4339 -0.8862 0.1402
33 Cl :dzz 0.5721 -0.3605 -0.0000 0.2588 1.4949 -0.9812 0.3203
34 Cl :dxx 1.9150 -1.7803 -0.4866 0.9759 3.4488 -2.5934 0.3298
35 Cl :dyy 1.9150 -1.7803 0.4866 0.9759 3.4488 -2.5934 0.3298
36 Cl :dzz 2.0963 -1.2836 -0.0000 0.1018 4.4120 -0.0607 0.3820
37 Cl :fxxz -0.0160 -0.0229 -0.0004 0.0181 -0.0321 -0.0211 0.0496
38 Cl :fyyz -0.0160 -0.0229 0.0004 0.0181 -0.0321 -0.0211 0.0496
39 Cl :fzzz -0.0093 -0.0074 -0.0000 0.0064 -0.0224 -0.0099 0.0311
40 Cl :fxxz -0.4238 -0.7732 0.0058 0.4993 -0.6598 -0.2572 1.4312
41 Cl :fyyz -0.4238 -0.7732 -0.0058 0.4993 -0.6598 -0.2572 1.4312
42 Cl :fzzz -0.4454 -0.8414 0.0000 0.5257 -0.7920 -0.6085 1.4797
43 Cl :g500 0.0330 -0.0170 0.0084 0.0127 0.0824 -0.0370 0.0252
44 Cl :g500 0.0660 -0.0339 -0.0000 0.0254 0.1648 -0.0741 0.0503
45 Cl :g500 0.0645 -0.0480 0.0070 0.0256 0.1438 -0.0824 0.0044
46 Cl :g500 0.0330 -0.0170 -0.0084 0.0127 0.0824 -0.0370 0.0252
47 Cl :g500 0.0645 -0.0480 -0.0070 0.0256 0.1438 -0.0824 0.0044
48 Cl :g500 0.0315 -0.0283 0.0000 0.0131 0.0742 -0.0043 0.0003
Orbital 15
28 Cl :dxx 0.4621
29 Cl :dyy -0.4621
31 Cl :dxx -0.8063
32 Cl :dyy 0.8063
34 Cl :dxx -0.5095
35 Cl :dyy 0.5095
40 Cl :fxxz 0.0168
41 Cl :fyyz -0.0168
43 Cl :g500 0.1497
45 Cl :g500 0.1507
46 Cl :g500 -0.1497
47 Cl :g500 -0.1507
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0000 -0.0054 -0.0000 -0.4352 -0.7021 -0.0993 0.6801
2 H :px -0.0001 0.0058 -0.0012 1.5603 2.5825 0.3947 -2.5814
3 H :px -0.0001 -0.0231 0.0117 -0.9106 -1.9564 -0.2580 0.3213
4 H :dxz -0.0000 -0.0007 0.0001 -0.0024 0.0091 -0.0004 0.0170
5 H :dxz -0.0000 -0.0036 -0.0025 0.0043 -0.0604 -0.0058 -0.1155
6 H :fxxx -0.0000 -0.0013 -0.0008 -0.1621 -0.2615 -0.0356 0.2594
7 H :fxyy -0.0000 -0.0013 -0.0008 -0.1621 -0.2615 -0.0356 0.2594
8 H :fxzz 0.0000 -0.0018 0.0040 -0.1648 -0.2658 -0.0517 0.2717
9 Cl :px -1.0003 0.0077 -1.2338 -0.0073 0.0107 3.3026 0.1995
10 Cl :px 0.0024 -0.9473 -4.7402 0.0200 0.1122 10.6030 0.6963
11 Cl :px 0.0017 -0.0261 5.3681 0.0423 0.1426 -15.9623 -0.7655
12 Cl :px 0.0004 0.0237 -8.5191 -0.0472 -0.4337 26.3734 0.9647
13 Cl :px -0.0002 -0.0334 3.2877 0.3072 0.5517 -4.8444 -0.3062
14 Cl :dxz 0.0029 0.0049 0.0045 0.1324 -0.1093 -0.0334 0.7414
15 Cl :dxz -0.0081 -0.0033 -0.0243 -0.0050 -0.0670 0.0686 -1.3121
16 Cl :dxz 0.0001 0.0086 -0.0321 0.5187 -1.1956 -0.0771 -0.9870
17 Cl :fxxx -0.0002 0.0008 0.0173 0.0025 0.0069 -0.0673 -0.0030
18 Cl :fxyy -0.0002 0.0008 0.0173 0.0025 0.0069 -0.0673 -0.0030
19 Cl :fxzz -0.0005 -0.0009 0.0147 -0.0100 -0.0123 -0.0677 0.0121
20 Cl :fxxx -0.0002 -0.0031 1.1478 0.0055 0.0570 -3.6204 -0.0906
21 Cl :fxyy -0.0002 -0.0031 1.1478 0.0055 0.0570 -3.6204 -0.0906
22 Cl :fxzz -0.0000 -0.0076 1.1491 0.0193 0.1081 -3.6262 -0.3181
23 Cl :g500 0.0008 0.0007 0.0036 0.0002 0.0159 -0.0092 0.2489
24 Cl :g500 0.0008 0.0007 0.0036 0.0002 0.0159 -0.0092 0.2489
25 Cl :g500 0.0008 0.0009 0.0044 0.0067 0.0101 -0.0125 0.2391
Orbital 8 9 10 11 12
1 H :px 0.0000 -0.6567 -2.1552 -0.2522 0.0779
2 H :px -0.0000 2.5318 8.2208 0.9709 -0.3525
3 H :px 0.0000 -1.5446 -1.5190 -0.2871 -1.3717
4 H :dxz -0.0000 0.0079 0.0211 0.0060 0.1604
5 H :dxz 0.0000 -0.1470 -0.1169 -0.0296 -1.7337
6 H :fxxx -0.0008 -0.2451 -0.8176 -0.0945 0.0260
7 H :fxyy 0.0024 -0.2451 -0.8176 -0.0945 0.0260
8 H :fxzz 0.0000 -0.2758 -0.7978 -0.0969 0.0178
9 Cl :px -0.0000 0.1810 -0.2886 0.9872 0.0950
10 Cl :px -0.0000 0.5363 -1.0760 4.6014 0.3198
11 Cl :px 0.0000 -0.5648 1.7723 -11.3602 0.1679
12 Cl :px 0.0000 0.4870 -3.5615 30.8052 -0.9061
13 Cl :px 0.0000 0.1619 0.7128 -2.6715 0.1147
14 Cl :dxz -0.0000 0.5023 0.2186 0.0419 -0.3360
15 Cl :dxz 0.0000 -0.7805 -0.3034 -0.0717 0.5561
16 Cl :dxz 0.0000 -1.2054 -0.1040 -0.0960 -1.0809
17 Cl :fxxx 0.0216 0.0158 0.0062 -0.1849 0.0262
18 Cl :fxyy -0.0649 0.0158 0.0062 -0.1849 0.0262
19 Cl :fxzz -0.0000 -0.0504 0.0560 -0.1770 -0.0762
20 Cl :fxxx -0.2167 -0.2162 0.5920 -4.1953 0.0527
21 Cl :fxyy 0.6501 -0.2162 0.5920 -4.1953 0.0527
22 Cl :fxzz -0.0000 0.6393 0.0643 -4.1859 0.9753
23 Cl :g500 0.0008 0.1624 0.0568 0.0136 -0.0851
24 Cl :g500 -0.0024 0.1624 0.0568 0.0136 -0.0851
25 Cl :g500 -0.0000 0.1476 0.0475 0.0106 -0.0807
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0000 -0.0054 -0.0000 -0.4352 -0.7021 -0.0993 0.6801
2 H :py -0.0001 0.0058 -0.0012 1.5603 2.5825 0.3947 -2.5814
3 H :py -0.0001 -0.0231 0.0117 -0.9106 -1.9564 -0.2580 0.3213
4 H :dyz -0.0000 -0.0007 0.0001 -0.0024 0.0091 -0.0004 0.0170
5 H :dyz -0.0000 -0.0036 -0.0025 0.0043 -0.0604 -0.0058 -0.1155
6 H :fxxy -0.0000 -0.0013 -0.0008 -0.1621 -0.2615 -0.0356 0.2594
7 H :fyyy -0.0000 -0.0013 -0.0008 -0.1621 -0.2615 -0.0356 0.2594
8 H :fyzz 0.0000 -0.0018 0.0040 -0.1648 -0.2658 -0.0517 0.2717
9 Cl :py -1.0003 0.0077 -1.2338 -0.0073 0.0107 3.3026 0.1995
10 Cl :py 0.0024 -0.9473 -4.7402 0.0200 0.1122 10.6030 0.6963
11 Cl :py 0.0017 -0.0261 5.3681 0.0423 0.1426 -15.9623 -0.7655
12 Cl :py 0.0004 0.0237 -8.5191 -0.0472 -0.4337 26.3734 0.9647
13 Cl :py -0.0002 -0.0334 3.2877 0.3072 0.5517 -4.8444 -0.3062
14 Cl :dyz 0.0029 0.0049 0.0045 0.1324 -0.1093 -0.0334 0.7414
15 Cl :dyz -0.0081 -0.0033 -0.0243 -0.0050 -0.0670 0.0686 -1.3121
16 Cl :dyz 0.0001 0.0086 -0.0321 0.5187 -1.1956 -0.0771 -0.9870
17 Cl :fxxy -0.0002 0.0008 0.0173 0.0025 0.0069 -0.0673 -0.0030
18 Cl :fyyy -0.0002 0.0008 0.0173 0.0025 0.0069 -0.0673 -0.0030
19 Cl :fyzz -0.0005 -0.0009 0.0147 -0.0100 -0.0123 -0.0677 0.0121
20 Cl :fxxy -0.0002 -0.0031 1.1478 0.0055 0.0570 -3.6204 -0.0906
21 Cl :fyyy -0.0002 -0.0031 1.1478 0.0055 0.0570 -3.6204 -0.0906
22 Cl :fyzz -0.0000 -0.0076 1.1491 0.0193 0.1081 -3.6262 -0.3181
23 Cl :g500 0.0008 0.0007 0.0036 0.0002 0.0159 -0.0092 0.2489
24 Cl :g500 0.0008 0.0007 0.0036 0.0002 0.0159 -0.0092 0.2489
25 Cl :g500 0.0008 0.0009 0.0044 0.0067 0.0101 -0.0125 0.2391
Orbital 8 9 10 11 12
1 H :py 0.0000 -0.6567 -2.1552 -0.2522 0.0779
2 H :py -0.0000 2.5318 8.2208 0.9709 -0.3525
3 H :py 0.0000 -1.5446 -1.5190 -0.2871 -1.3717
4 H :dyz -0.0000 0.0079 0.0211 0.0060 0.1604
5 H :dyz 0.0000 -0.1470 -0.1169 -0.0296 -1.7337
6 H :fxxy 0.0024 -0.2451 -0.8176 -0.0945 0.0260
7 H :fyyy -0.0008 -0.2451 -0.8176 -0.0945 0.0260
8 H :fyzz 0.0000 -0.2758 -0.7978 -0.0969 0.0178
9 Cl :py -0.0000 0.1810 -0.2886 0.9872 0.0950
10 Cl :py -0.0000 0.5363 -1.0760 4.6014 0.3198
11 Cl :py 0.0000 -0.5648 1.7723 -11.3602 0.1679
12 Cl :py 0.0000 0.4870 -3.5615 30.8052 -0.9061
13 Cl :py 0.0000 0.1619 0.7128 -2.6715 0.1147
14 Cl :dyz -0.0000 0.5023 0.2186 0.0419 -0.3360
15 Cl :dyz 0.0000 -0.7805 -0.3034 -0.0717 0.5561
16 Cl :dyz 0.0000 -1.2054 -0.1040 -0.0960 -1.0809
17 Cl :fxxy -0.0649 0.0158 0.0062 -0.1849 0.0262
18 Cl :fyyy 0.0216 0.0158 0.0062 -0.1849 0.0262
19 Cl :fyzz -0.0000 -0.0504 0.0560 -0.1770 -0.0762
20 Cl :fxxy 0.6501 -0.2162 0.5920 -4.1953 0.0527
21 Cl :fyyy -0.2167 -0.2162 0.5920 -4.1953 0.0527
22 Cl :fyzz -0.0000 0.6393 0.0643 -4.1859 0.9753
23 Cl :g500 -0.0024 0.1624 0.0568 0.0136 -0.0851
24 Cl :g500 0.0008 0.1624 0.0568 0.0136 -0.0851
25 Cl :g500 -0.0000 0.1476 0.0475 0.0106 -0.0807
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy -0.0010 -0.0032 0.0351 -0.1394 -0.0000 0.0333 0.0248
2 H :dxy 0.0083 0.0103 -0.2339 1.1256 0.0000 -0.1995 -0.2156
3 H :fxyz -0.0015 -0.0065 0.0139 -0.0066 0.0000 0.1268 0.0962
4 Cl :dxy 0.1363 -0.9241 -0.0332 0.0150 0.0000 -0.3010 0.2390
5 Cl :dxy 0.1054 1.6126 0.0743 -0.0326 -0.0000 -1.7756 1.7162
6 Cl :dxy 0.9731 1.0190 0.1019 -0.2668 0.0000 -0.4084 0.4636
7 Cl :fxyz 0.0007 0.0080 -0.0944 -0.0364 0.0000 -0.2403 -0.2876
8 Cl :fxyz -0.0116 -0.0336 0.9613 0.5858 -0.0000 0.0814 0.0937
9 Cl :g500 -0.0168 -0.2993 -0.0138 0.0040 -0.2887 0.2420 -0.3719
10 Cl :g500 -0.0168 -0.2993 -0.0138 0.0040 0.2887 0.2420 -0.3719
11 Cl :g500 -0.0139 -0.3013 -0.0150 0.0527 0.0000 0.7085 0.1549
Orbital 8 9 10
1 H :dxy 0.0062 0.0983 -1.2413
2 H :dxy -0.2391 0.1785 0.7167
3 H :fxyz -0.0026 1.0470 0.1507
4 Cl :dxy 0.0099 0.0818 -0.2553
5 Cl :dxy 0.0019 -0.0529 0.8936
6 Cl :dxy 0.0600 -0.0182 -0.1199
7 Cl :fxyz 1.2181 0.0442 -0.0508
8 Cl :fxyz -0.7589 0.2202 0.1782
9 Cl :g500 -0.0404 0.0346 -0.0784
10 Cl :g500 -0.0404 0.0346 -0.0784
11 Cl :g500 0.2201 -0.3026 -0.1568
Total CPU time used in SIRIUS : 1.51 seconds
Total wall time used in SIRIUS : 0.42 seconds
Date and time (Linux) : Wed Jan 22 18:38:20 2020
Host name : nazare086.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 -104.8531
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5762
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0432
Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0417
Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0417
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 : -460.3302075156180990
Iter. 1: Coupled cluster CC2 energy : -460.3301772026354683
Iter. 2: Coupled cluster CC2 energy : -460.3308787530247628
Iter. 3: Coupled cluster CC2 energy : -460.3309623651592801
Iter. 4: Coupled cluster CC2 energy : -460.3309552985349455
Iter. 5: Coupled cluster CC2 energy : -460.3309545972656451
Iter. 6: Coupled cluster CC2 energy : -460.3309548090364842
Iter. 7: Coupled cluster CC2 energy : -460.3309547348039246
Iter. 8: Coupled cluster CC2 energy : -460.3309547353756557
CC2 energy converged to within 0.10D-07 is -460.330954735376
Final 2-norm of the CC vector function: 1.14416327D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1048825613
Total MP2 energy: -460.3302075156
Total CC2 energy: -460.3309547354
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21356
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 44
Start vector guessed from diagonal
... selected element no. 87
Start vector guessed from diagonal
... selected element no.110
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4336850519 11.8011705735
2 0.5091773394 13.8554202131
3 0.5526971963 15.0396557603
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.897269683469460
@@ 1 2 -459.821777395988136
@@ 1 3 -459.778257539076264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9123 %
Double Excitation Contribution : 3.0877 %
||T1||/||T2|| : 5.6024
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 | | 0.919860 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | 0.042687 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.044092 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | 0.037176 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.037176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9234
Printed all single excitations greater than 0.196888
Printed all double excitations greater than 0.035143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3214 %
Double Excitation Contribution : 2.6786 %
||T1||/||T2|| : 6.0277
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 | | 0.684242 |
| 3 3 | 1 1 | 110 | | -0.684242 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.047351 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.047351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.197303
Printed all double excitations greater than 0.032733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3822 %
Double Excitation Contribution : 3.6178 %
||T1||/||T2|| : 5.1615
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 | | 0.258339 |
| 1 1 | 2 2 | 45 | | 0.312676 |
| 1 1 | 3 2 | 46 | | 0.454696 |
| 2 2 | 1 1 | 87 | | 0.509994 |
| 3 3 | 1 1 | 110 | | 0.509994 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.041620 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.041620 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.057945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.196349
Printed all double excitations greater than 0.038041
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 44
Start vector guessed from diagonal
... selected element no. 87
Start vector guessed from diagonal
... selected element no.110
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3321099031 9.0371701731
2 0.4750372080 12.9264199807
3 0.4953517361 13.4792064101
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.998844832277257
@@ 1 2 -459.855917527385088
@@ 1 3 -459.835602999275068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3832 %
Double Excitation Contribution (+/-): 0.1726 % / 0.4442 %
||T1||/||T2|| : 12.6938
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 | | 0.864603 |
| 1 1 | 2 2 | 45 | | -0.363096 |
| 1 1 | 4 2 | 47 | | -0.280172 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.017103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.015707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2879 %
Double Excitation Contribution (+/-): 0.2776 % / 0.4345 %
||T1||/||T2|| : 11.8081
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 | | 0.662163 |
| 3 3 | 1 1 | 110 | | 0.662163 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.028531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.199287
Printed all double excitations greater than 0.016877
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1331 %
Double Excitation Contribution (+/-): 0.2303 % / 0.6366 %
||T1||/||T2|| : 10.6938
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 | | -0.673921 |
| 3 3 | 1 1 | 110 | | 0.673921 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.035103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.018621
*******************************************************************************
--------------------------
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 0.2699724919 7.3463252037
2 0.4280073761 11.6466731547
3 0.4736165183 12.8877610483
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.060982243458966
@@ 2 2 -459.902947359315704
@@ 2 3 -459.857338217053098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3921 %
Double Excitation Contribution : 3.6079 %
||T1||/||T2|| : 5.1689
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 | | 0.922582 |
| 1 2 | 2 1 | 48 | | -0.242065 |
| 1 2 | 4 1 | 50 | | -0.208820 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.064712 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.039610 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.049482 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.040196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196359
Printed all double excitations greater than 0.037989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4194 %
Double Excitation Contribution : 3.5806 %
||T1||/||T2|| : 5.1893
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 | | 0.246929 |
| 1 2 | 2 1 | 48 | | 0.802455 |
| 1 2 | 3 1 | 49 | | 0.484858 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.039763 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.038242 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.045483 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.058888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196387
Printed all double excitations greater than 0.037845
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6450 %
Double Excitation Contribution : 3.3550 %
||T1||/||T2|| : 5.3671
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 | | -0.486025 |
| 1 2 | 3 1 | 49 | | 0.844625 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.066022 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.048359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.196616
Printed all double excitations greater than 0.036633
*******************************************************************************
--------------------------
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 0.2477829941 6.7425182543
2 0.4079284371 11.1002974318
3 0.4646271183 12.6431470305
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.083171741234594
@@ 2 2 -459.923026298286402
@@ 2 3 -459.866327617073466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0416 %
Double Excitation Contribution (+/-): 0.2233 % / 0.7351 %
||T1||/||T2|| : 10.1657
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 | | 0.910359 |
| 1 2 | 2 1 | 48 | | -0.298405 |
| 1 2 | 4 1 | 50 | | -0.239222 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.027188 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.025160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199039
Printed all double excitations greater than 0.019580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9985 %
Double Excitation Contribution (+/-): 0.2846 % / 0.7170 %
||T1||/||T2|| : 9.9421
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 | | 0.288695 |
| 1 2 | 2 1 | 48 | | 0.764733 |
| 1 2 | 3 1 | 49 | | 0.534901 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | 0.020815 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.020368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198996
Printed all double excitations greater than 0.020015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9393 %
Double Excitation Contribution (+/-): 0.2981 % / 0.7626 %
||T1||/||T2|| : 9.6582
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 | | -0.526925 |
| 1 2 | 3 1 | 49 | | 0.825635 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.025446 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.023447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.020598
*******************************************************************************
--------------------------
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 0.2699724919 7.3463252037
2 0.4280073761 11.6466731547
3 0.4736165183 12.8877610483
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.060982243458966
@@ 3 2 -459.902947359315760
@@ 3 3 -459.857338217053154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3921 %
Double Excitation Contribution : 3.6079 %
||T1||/||T2|| : 5.1689
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 | | 0.922582 |
| 1 3 | 2 1 | 59 | | -0.242065 |
| 1 3 | 4 1 | 61 | | -0.208820 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.040196 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.049482 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.064712 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.039610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196359
Printed all double excitations greater than 0.037989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4194 %
Double Excitation Contribution : 3.5806 %
||T1||/||T2|| : 5.1893
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 | | 0.246929 |
| 1 3 | 2 1 | 59 | | 0.802455 |
| 1 3 | 3 1 | 60 | | 0.484858 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.039763 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.045483 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.058888 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.038242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196387
Printed all double excitations greater than 0.037845
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6450 %
Double Excitation Contribution : 3.3550 %
||T1||/||T2|| : 5.3671
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 | | -0.486025 |
| 1 3 | 3 1 | 60 | | 0.844625 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.048359 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.066022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.196616
Printed all double excitations greater than 0.036633
*******************************************************************************
--------------------------
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 0.2477829941 6.7425182543
2 0.4079284371 11.1002974318
3 0.4646271183 12.6431470305
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.083171741234594
@@ 3 2 -459.923026298286402
@@ 3 3 -459.866327617073466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0416 %
Double Excitation Contribution (+/-): 0.2233 % / 0.7351 %
||T1||/||T2|| : 10.1657
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 | | 0.910359 |
| 1 3 | 2 1 | 59 | | -0.298405 |
| 1 3 | 4 1 | 61 | | -0.239222 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.025160 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.027188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199039
Printed all double excitations greater than 0.019580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9985 %
Double Excitation Contribution (+/-): 0.2846 % / 0.7170 %
||T1||/||T2|| : 9.9421
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 | | 0.288695 |
| 1 3 | 2 1 | 59 | | 0.764733 |
| 1 3 | 3 1 | 60 | | 0.534901 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | 0.020815 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.020368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198996
Printed all double excitations greater than 0.020015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9393 %
Double Excitation Contribution (+/-): 0.2981 % / 0.7626 %
||T1||/||T2|| : 9.6582
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 | | -0.526925 |
| 1 3 | 3 1 | 60 | | 0.825635 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.023447 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.025446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.020598
*******************************************************************************
--------------------------
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 0.5091772512 13.8554178143
2 0.5119812849 13.9317194530
3 0.5515361979 15.0080633871
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.821777484142160
@@ 4 2 -459.818973450428587
@@ 4 3 -459.779418537461936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8260 %
Double Excitation Contribution : 3.1740 %
||T1||/||T2|| : 5.5232
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 | | 0.682497 |
| 3 2 | 1 1 | 23 | | 0.682499 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.044061 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.050400 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.044061 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.050400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.196800
Printed all double excitations greater than 0.035631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9797 %
Double Excitation Contribution : 3.0203 %
||T1||/||T2|| : 5.6665
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 | | -0.676878 |
| 3 2 | 1 1 | 23 | | 0.676879 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.041396 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.041396 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.041396 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.041396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.196957
Printed all double excitations greater than 0.034758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1561 %
Double Excitation Contribution : 2.8439 %
||T1||/||T2|| : 5.8449
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 | | 0.673281 |
| 3 2 | 2 1 | 24 | | -0.673291 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.008297 |
| 3 2 1 1 | 2 1 2 1 | 25 1 | 25 | -0.007108 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | -0.008297 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010335 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.008813 |
| 3 2 1 1 | 1 2 1 2 | 1 25 | 2401 | 0.007108 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010334 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.008813 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.009281 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.012542 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.027973 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | -0.010833 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.012185 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.007467 |
| 4 2 2 1 | 9 2 1 2 | 55 25 | 2455 | 0.006870 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | -0.007289 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.027973 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.012185 |
| 1 2 3 1 | 1 2 1 2 | 58 25 | 2458 | 0.015141 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.007467 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.015141 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.027972 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.007467 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.012185 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.015141 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.009281 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | 0.007289 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.012542 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.027972 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.007467 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | 0.010833 |
| 3 1 1 2 | 2 20 2 1 | 25 66 | 6525 | -0.006870 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.012185 |
| 3 1 1 2 | 2 23 2 1 | 25 69 | 6825 | 0.015141 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.012234 |
| 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | -0.007225 |
| 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | 0.010789 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.012233 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | -0.007224 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.012233 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | -0.007224 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | 0.010789 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | 0.010789 |
| 4 1 2 2 | 5 23 1 1 | 51 69 | 6851 | -0.007225 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | 0.007225 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | -0.007225 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.012233 |
| 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | 0.007224 |
| 1 1 3 2 | 1 16 1 1 | 58 62 | 6158 | 0.007225 |
| 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | -0.010788 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.014684 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.007610 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.010898 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | -0.020940 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.009320 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.014081 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.007665 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.019825 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.009879 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.012287 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.018661 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | 0.011833 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.006905 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.011395 |
| 4 1 1 1 | 3 6 2 2 | 14 49 | 13278 | -0.007666 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.012665 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008030 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.008757 |
| 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | 0.008444 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.011820 |
| 4 1 1 1 | 1 13 1 2 | 1 56 | 13741 | -0.008105 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.014684 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.007611 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.008639 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | 12950 | 0.007242 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.012288 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.016517 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | -0.009006 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | -0.009075 |
| 3 1 2 1 | 9 3 1 2 | 31 46 | 13091 | 0.008639 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.011820 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.008640 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.010898 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.009050 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.008856 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.014684 |
| 2 1 3 1 | 6 2 1 2 | 51 45 | 13043 | 0.006868 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.007610 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.028996 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.009879 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.006813 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.014390 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.011820 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.008260 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | 0.007137 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.011820 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.009583 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | 15986 | -0.007242 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.012288 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.009049 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | 0.009005 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | 0.009074 |
| 4 2 1 2 | 7 5 1 1 | 7 91 | 16127 | 0.008639 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.009582 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.010898 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.008855 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.014684 |
| 3 2 2 2 | 5 4 1 1 | 27 90 | 16079 | -0.006868 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.007610 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.019824 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.009879 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.012286 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.011820 |
| 3 2 2 2 | 13 7 1 1 | 35 93 | 16291 | 0.007665 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.012665 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.008756 |
| 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | -0.008444 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.011820 |
| 3 2 2 2 | 23 14 1 1 | 45 100 | 16777 | 0.008105 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.010898 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | 0.020939 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.009321 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.014082 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.016517 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.028995 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.009879 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.006812 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.014389 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.011820 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.007665 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.018661 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | -0.011833 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.006905 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.011395 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.008260 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008030 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | -0.007136 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.011820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.197136
Printed all double excitations greater than 0.006746
*******************************************************************************
--------------------------
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 0.4953511972 13.4791917462
2 0.5132671890 13.9667106833
3 0.5285249323 14.3818949983
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.835603538164719
@@ 4 2 -459.817687546336231
@@ 4 3 -459.802429803042628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1331 %
Double Excitation Contribution (+/-): 0.2303 % / 0.6366 %
||T1||/||T2|| : 10.6936
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 | | 0.673920 |
| 3 2 | 1 1 | 23 | | 0.673922 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.019095 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.019097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.018621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0010 %
Double Excitation Contribution (+/-): 0.2429 % / 0.7561 %
||T1||/||T2|| : 9.9551
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 | | -0.685678 |
| 3 2 | 1 1 | 23 | | 0.685679 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024209 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.024209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.198999
Printed all double excitations greater than 0.019990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2455 %
Double Excitation Contribution (+/-): 0.1926 % / 0.5619 %
||T1||/||T2|| : 11.4690
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 | | 0.666641 |
| 3 2 | 2 1 | 24 | | 0.666622 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003965 |
| 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.003919 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003965 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005014 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.004254 |
| 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.003918 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005015 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.004254 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.004300 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.008341 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.004956 |
| 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | -0.003618 |
| 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | -0.004825 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | 0.003635 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.005674 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.012959 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.005889 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.006860 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.005675 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.012960 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.005889 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.006859 |
| 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | 0.003618 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | -0.003635 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.004300 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.008342 |
| 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | 0.004826 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.004956 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004540 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.006482 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.003535 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.003647 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.005919 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.006483 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | 0.003562 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.003536 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.003645 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.005313 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.005862 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.005313 |
| 4 1 2 2 | 2 23 1 1 | 48 69 | (+) 6848 | -0.004433 |
| 4 1 2 2 | 5 23 1 1 | 51 69 | (-) 6851 | 0.003571 |
| 4 1 2 2 | 6 23 1 1 | 52 69 | (+) 6852 | 0.003520 |
| 1 1 3 2 | 1 1 1 1 | 58 47 | (-) 4658 | -0.004736 |
| 1 1 3 2 | 1 16 1 1 | 58 62 | (-) 6158 | -0.003570 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004541 |
| 1 1 3 2 | 33 23 1 1 | 90 69 | (-) 6890 | -0.004737 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.005191 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | 0.011125 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | -0.009568 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | -0.006460 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.004230 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.004526 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.006688 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.009535 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.004019 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.003803 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (+) 13149 | 0.004130 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005919 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | 0.005039 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | -0.008514 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (+) 13213 | -0.003504 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | 0.005416 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.005208 |
| 4 1 1 1 | 3 6 2 2 | 14 49 | (-) 13278 | -0.003800 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.004736 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.003848 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004030 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.004135 |
| 4 1 1 1 | 7 10 1 2 | 7 53 | (-) 13543 | 0.003612 |
| 4 1 1 1 | 1 13 1 2 | 1 56 | (-) 13741 | -0.003918 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.004049 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.007243 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.005840 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.007548 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.007696 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | 0.003684 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | -0.004374 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | (+) 13087 | 0.003513 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | -0.004346 |
| 3 1 2 1 | 9 3 1 2 | 31 46 | (-) 13091 | 0.004226 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.005814 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.005809 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | 0.004354 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.004188 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006251 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.007196 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.003751 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.013741 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | (-) 13124 | 0.003806 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006430 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.004179 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.003735 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.004050 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.005839 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | 0.004354 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | 0.003684 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | -0.004374 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | (+) 16123 | 0.003514 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | -0.004347 |
| 4 2 1 2 | 7 5 1 1 | 7 91 | (-) 16127 | -0.004226 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.005186 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.004188 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006252 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.007196 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.003751 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.007243 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.009536 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.004019 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005920 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.005814 |
| 3 2 2 2 | 13 7 1 1 | 35 93 | (-) 16291 | -0.003800 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.003802 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.004735 |
| 3 2 2 2 | 10 9 1 1 | 32 95 | (+) 16424 | -0.004130 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.004136 |
| 3 2 2 2 | 6 11 1 1 | 28 97 | (-) 16556 | 0.003611 |
| 3 2 2 2 | 23 14 1 1 | 45 100 | (-) 16777 | -0.003919 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.005801 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | 0.011127 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | -0.009571 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | -0.006459 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.004231 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.004525 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.006689 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.007549 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.007696 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.013742 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | (-) 16183 | 0.003806 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006431 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.004179 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | 0.005036 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | -0.008511 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (+) 16249 | -0.003502 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | 0.005415 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.005207 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.003734 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.003848 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.199244
Printed all double excitations greater than 0.003474
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 : -460.3309547353756557
Iter. 1: Coupled cluster CCSD energy : -460.3441294831648634
Iter. 2: Coupled cluster CCSD energy : -460.3489806743423287
Iter. 3: Coupled cluster CCSD energy : -460.3490251450587039
Iter. 4: Coupled cluster CCSD energy : -460.3490217097460118
Iter. 5: Coupled cluster CCSD energy : -460.3490251165669065
Iter. 6: Coupled cluster CCSD energy : -460.3490247049467712
Iter. 7: Coupled cluster CCSD energy : -460.3490250654517126
Iter. 8: Coupled cluster CCSD energy : -460.3490251066259589
Iter. 9: Coupled cluster CCSD energy : -460.3490250695929831
Iter. 10: Coupled cluster CCSD energy : -460.3490250525388774
Iter. 11: Coupled cluster CCSD energy : -460.3490250506592361
CCSD energy converged to within 0.10D-07 is -460.349025050659
Final 2-norm of the CC vector function: 1.35651769D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1048825613
Total RSTAR energy: -460.3309547354
Total CCSD energy: -460.3490250507
+--------------------------------------------+
! 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 0.4306179017 11.7177091703
2 0.5057829985 13.7630554987
3 0.5496790924 14.9575289758
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.918407148979895
@@ 1 2 -459.843242052173480
@@ 1 3 -459.799345958248978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4511 %
Double Excitation Contribution : 4.5489 %
||T1||/||T2|| : 4.5808
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 | | 0.907008 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | 0.056526 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.054637 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.046971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9116
Printed all single excitations greater than 0.195398
Printed all double excitations greater than 0.042656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2934 %
Double Excitation Contribution : 3.7066 %
||T1||/||T2|| : 5.0970
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 | | 0.679111 |
| 3 3 | 1 1 | 110 | | -0.679111 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.052610 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.052610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.196258
Printed all double excitations greater than 0.038505
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9839 %
Double Excitation Contribution : 4.0161 %
||T1||/||T2|| : 4.8887
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 | | 0.674615 |
| 3 3 | 2 1 | 111 | | -0.674615 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | 0.016470 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | -0.012082 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.011517 |
| 2 1 2 1 | 2 6 1 1 | 88 6 | 3834 | 0.008272 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | 0.024342 |
| 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | 0.020142 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | 3873 | -0.010010 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | 3961 | -0.013097 |
| 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | -0.008140 |
| 2 1 2 1 | 7 2 1 2 | 93 45 | 4323 | 0.008663 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | -0.014492 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | -0.019433 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | -0.012920 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | 0.009484 |
| 2 1 2 1 | 2 8 1 2 | 88 51 | 3879 | 0.011717 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | -0.016470 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | 0.012082 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.011517 |
| 3 1 3 1 | 2 6 1 1 | 111 6 | 6111 | -0.008272 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.024342 |
| 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | -0.020142 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | 6150 | 0.010010 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | 6261 | 0.013097 |
| 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | 0.008140 |
| 3 1 3 1 | 7 2 1 2 | 116 45 | 6715 | -0.008663 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | 0.014492 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | 0.019433 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | 0.012920 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | -0.009484 |
| 3 1 3 1 | 2 8 1 2 | 111 51 | 6156 | -0.011717 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.012456 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.035416 |
| 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | -0.012217 |
| 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | -0.010848 |
| 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | -0.018319 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | 0.021337 |
| 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.015211 |
| 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | 0.019453 |
| 2 2 2 2 | 9 2 1 1 | 95 88 | 4553 | -0.008755 |
| 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.009053 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.020872 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.020872 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | 0.010002 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | -0.010002 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.012456 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.035416 |
| 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | 0.012217 |
| 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | 0.010848 |
| 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | 0.018319 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | -0.021337 |
| 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.015211 |
| 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | -0.019453 |
| 3 3 3 3 | 9 2 1 1 | 118 111 | 7014 | 0.008755 |
| 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.009053 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.009144 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | 0.031514 |
| 2 2 1 1 | 3 2 2 1 | 26 2 | 9105 | -0.010908 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | 0.012759 |
| 2 2 1 1 | 2 5 2 1 | 25 5 | 9083 | 0.008751 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | 9128 | 0.009091 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | 0.013626 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | -0.015344 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | -0.019561 |
| 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | 0.014148 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | 0.013402 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | 0.008473 |
| 1 2 2 1 | 1 3 1 2 | 47 26 | 9885 | 0.009743 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | 0.032822 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | -0.016187 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | -0.008665 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | -0.018451 |
| 1 1 2 2 | 1 1 1 1 | 47 47 | 9906 | -0.010566 |
| 1 1 2 2 | 4 1 1 1 | 50 47 | 10050 | 0.013904 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | 10100 | 0.018566 |
| 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | -0.010563 |
| 1 1 2 2 | 5 4 1 1 | 51 50 | 10103 | -0.010381 |
| 1 1 2 2 | 9 5 1 1 | 55 51 | 10314 | 0.011896 |
| 1 1 2 2 | 12 5 1 1 | 58 51 | 10482 | -0.020600 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | -0.020687 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.009144 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | -0.031514 |
| 3 3 1 1 | 3 2 2 1 | 26 2 | 14155 | 0.010908 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | -0.012759 |
| 3 3 1 1 | 2 5 2 1 | 25 5 | 14133 | -0.008751 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | 14178 | -0.009091 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | -0.032822 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | 0.016187 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | 0.008665 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | 0.018451 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | -0.013626 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | 0.015344 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | -0.019561 |
| 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | -0.014148 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | 0.013402 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | 0.008473 |
| 1 3 3 1 | 1 3 1 2 | 58 26 | 15507 | -0.009743 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | 0.020687 |
| 1 1 3 3 | 1 1 1 1 | 58 58 | 15539 | 0.010566 |
| 1 1 3 3 | 4 1 1 1 | 61 58 | 15716 | -0.013904 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | 15777 | 0.018566 |
| 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | -0.010563 |
| 1 1 3 3 | 5 4 1 1 | 62 61 | 15780 | -0.010381 |
| 1 1 3 3 | 9 5 1 1 | 66 62 | 16035 | 0.011896 |
| 1 1 3 3 | 12 5 1 1 | 69 62 | 16236 | 0.020600 |
| 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | -0.021020 |
| 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | 0.011867 |
| 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | 0.012292 |
| 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | 0.021020 |
| 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | -0.011867 |
| 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | -0.012292 |
| 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | 0.016230 |
| 2 3 3 2 | 2 1 1 1 | 47 23 | 19982 | 0.008755 |
| 2 3 3 2 | 1 2 1 1 | 46 24 | 19937 | -0.008755 |
| 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | 0.011958 |
| 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | -0.011958 |
| 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | -0.016230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.195943
Printed all double excitations greater than 0.008016
--------------------------
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 0.3293114239 8.9610196804
2 0.4731118455 12.8740282021
3 0.4928121442 13.4101005994
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.019713626762723
@@ 1 2 -459.875913205160998
@@ 1 3 -459.856212906450935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1455 %
Double Excitation Contribution (+/-): 0.1805 % / 0.6740 %
||T1||/||T2|| : 10.7716
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 | | 0.861775 |
| 1 1 | 2 2 | 45 | | -0.365284 |
| 1 1 | 4 2 | 47 | | -0.282529 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.020524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199144
Printed all double excitations greater than 0.018488
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0968 %
Double Excitation Contribution (+/-): 0.3019 % / 0.6013 %
||T1||/||T2|| : 10.4749
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 | | 0.653965 |
| 2 2 | 2 1 | 88 | | -0.220396 |
| 3 3 | 1 1 | 110 | | 0.653965 |
| 3 3 | 2 1 | 111 | | -0.220396 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.029810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.199095
Printed all double excitations greater than 0.019007
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9134 %
Double Excitation Contribution (+/-): 0.2130 % / 0.8736 %
||T1||/||T2|| : 9.5410
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 | | -0.669744 |
| 3 3 | 1 1 | 110 | | 0.669744 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.037438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.198910
Printed all double excitations greater than 0.020848
*******************************************************************************
--------------------------
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 0.2659574382 7.2370700335
2 0.4256219239 11.5817616981
3 0.4718217571 12.8389231105
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.083067612489742
@@ 2 2 -459.923403126806306
@@ 2 3 -459.877203293581204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5090 %
Double Excitation Contribution : 5.4910 %
||T1||/||T2|| : 4.1487
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 | | 0.907133 |
| 1 2 | 2 1 | 48 | | -0.255122 |
| 1 2 | 4 1 | 50 | | -0.214149 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.087313 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.052636 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | 0.049927 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.052518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.194431
Printed all double excitations greater than 0.046866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3341 %
Double Excitation Contribution : 4.6659 %
||T1||/||T2|| : 4.5202
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 | | 0.263324 |
| 1 2 | 2 1 | 48 | | 0.777320 |
| 1 2 | 3 1 | 49 | | 0.505143 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.046378 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.051220 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.060967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.195278
Printed all double excitations greater than 0.043202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7565 %
Double Excitation Contribution : 4.2435 %
||T1||/||T2|| : 4.7503
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 | | -0.504181 |
| 1 2 | 3 1 | 49 | | 0.826534 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.070732 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.048071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.195711
Printed all double excitations greater than 0.041199
*******************************************************************************
--------------------------
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 0.2452034498 6.6723252810
2 0.4060810818 11.0500283379
3 0.4632801503 12.6064941674
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.103821600900972
@@ 2 2 -459.942943968836289
@@ 2 3 -459.885744900332270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6795 %
Double Excitation Contribution (+/-): 0.1933 % / 1.1273 %
||T1||/||T2|| : 8.6445
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 | | 0.903774 |
| 1 2 | 2 1 | 48 | | -0.307871 |
| 1 2 | 4 1 | 50 | | -0.243861 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.036835 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.024579 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.027358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198675
Printed all double excitations greater than 0.022983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8022 %
Double Excitation Contribution (+/-): 0.2523 % / 0.9454 %
||T1||/||T2|| : 9.0823
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 | | 0.296035 |
| 1 2 | 2 1 | 48 | | 0.747645 |
| 1 2 | 3 1 | 49 | | 0.552554 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.024805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198799
Printed all double excitations greater than 0.021889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7604 %
Double Excitation Contribution (+/-): 0.2595 % / 0.9801 %
||T1||/||T2|| : 8.9257
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 | | -0.542488 |
| 1 2 | 3 1 | 49 | | 0.812172 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.027798 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.024300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198756
Printed all double excitations greater than 0.022268
*******************************************************************************
--------------------------
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 0.2659574382 7.2370700335
2 0.4256219239 11.5817616981
3 0.4718217571 12.8389231105
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.083067612489685
@@ 3 2 -459.923403126806306
@@ 3 3 -459.877203293581204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5090 %
Double Excitation Contribution : 5.4910 %
||T1||/||T2|| : 4.1487
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 | | 0.907133 |
| 1 3 | 2 1 | 59 | | -0.255122 |
| 1 3 | 4 1 | 61 | | -0.214149 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | 0.049927 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.052518 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.087313 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.052636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.194431
Printed all double excitations greater than 0.046866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3341 %
Double Excitation Contribution : 4.6659 %
||T1||/||T2|| : 4.5202
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 | | 0.263324 |
| 1 3 | 2 1 | 59 | | 0.777320 |
| 1 3 | 3 1 | 60 | | 0.505143 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.051220 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.060967 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.046378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.195278
Printed all double excitations greater than 0.043202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7565 %
Double Excitation Contribution : 4.2435 %
||T1||/||T2|| : 4.7503
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 | | -0.504181 |
| 1 3 | 3 1 | 60 | | 0.826534 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.048071 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.070732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.195711
Printed all double excitations greater than 0.041199
*******************************************************************************
--------------------------
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 0.2452034498 6.6723252810
2 0.4060810818 11.0500283379
3 0.4632801503 12.6064941674
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.103821600900972
@@ 3 2 -459.942943968836289
@@ 3 3 -459.885744900332213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6795 %
Double Excitation Contribution (+/-): 0.1933 % / 1.1273 %
||T1||/||T2|| : 8.6445
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 | | 0.903774 |
| 1 3 | 2 1 | 59 | | -0.307871 |
| 1 3 | 4 1 | 61 | | -0.243861 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.027358 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.036835 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.024579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198675
Printed all double excitations greater than 0.022983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8022 %
Double Excitation Contribution (+/-): 0.2523 % / 0.9454 %
||T1||/||T2|| : 9.0823
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 | | 0.296035 |
| 1 3 | 2 1 | 59 | | 0.747645 |
| 1 3 | 3 1 | 60 | | 0.552554 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.024805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198799
Printed all double excitations greater than 0.021889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7604 %
Double Excitation Contribution (+/-): 0.2595 % / 0.9801 %
||T1||/||T2|| : 8.9257
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 | | -0.542488 |
| 1 3 | 3 1 | 60 | | 0.812172 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.024300 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.027798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198756
Printed all double excitations greater than 0.022268
*******************************************************************************
--------------------------
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 0.5057834504 13.7630677956
2 0.5084175745 13.8347459595
3 0.5459847211 14.8570000192
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.843241600270233
@@ 4 2 -459.840607476132618
@@ 4 3 -459.803040329538305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6915 %
Double Excitation Contribution : 4.3085 %
||T1||/||T2|| : 4.7127
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 | | 0.676987 |
| 3 2 | 1 1 | 23 | | 0.676987 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.047188 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.057701 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.047188 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.057701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.195644
Printed all double excitations greater than 0.041514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8838 %
Double Excitation Contribution : 4.1162 %
||T1||/||T2|| : 4.8264
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 | | -0.670388 |
| 3 2 | 1 1 | 23 | | 0.670388 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.044151 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.044151 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.044151 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.044151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.195841
Printed all double excitations greater than 0.040577
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8125 %
Double Excitation Contribution : 4.1875 %
||T1||/||T2|| : 4.7834
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 | | 0.665194 |
| 3 2 | 2 1 | 24 | | -0.665193 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.008458 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | -0.008458 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010163 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.010761 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010163 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.010761 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.013048 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.015249 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.033666 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | -0.014013 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.016444 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.009733 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | -0.009703 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.033666 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.016444 |
| 1 2 3 1 | 1 2 1 2 | 58 25 | 2458 | 0.018370 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.009733 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.018370 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.033666 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.009733 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.016444 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.018370 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.013048 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | 0.009703 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.015249 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.033666 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.009733 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | 0.014013 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.016444 |
| 3 1 1 2 | 2 23 2 1 | 25 69 | 6825 | 0.018370 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.020550 |
| 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | -0.011343 |
| 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | -0.011532 |
| 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | 0.011944 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.020550 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | -0.011343 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | -0.011532 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.020550 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | -0.011343 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | -0.011532 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | 0.011944 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | 0.011944 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.020550 |
| 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | 0.011343 |
| 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | 0.011532 |
| 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | -0.011944 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.021373 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.011985 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.012730 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | -0.020648 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.008538 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.013902 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.010812 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.019759 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.008776 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.012247 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.019954 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | 0.012888 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.012663 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.012458 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.008722 |
| 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | 0.009230 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.016628 |
| 4 1 1 1 | 1 13 1 2 | 1 56 | 13741 | -0.008760 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.021373 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.011985 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.011658 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | 12950 | 0.008453 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | -0.009213 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.016704 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.017297 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | -0.009223 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | -0.010894 |
| 3 1 2 1 | 9 3 1 2 | 31 46 | 13091 | 0.011658 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.016628 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.011658 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.012730 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.012478 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.011444 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.021373 |
| 2 1 3 1 | 5 2 1 2 | 50 45 | 13042 | -0.008635 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.011985 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.035845 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.008776 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.009205 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.017097 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.016628 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.016628 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.010643 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | 15986 | -0.008453 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.016704 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.012478 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | 0.009223 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | 0.010894 |
| 4 2 1 2 | 7 5 1 1 | 7 91 | 16127 | 0.011658 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.010643 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.012730 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | 0.009213 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.011444 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.021373 |
| 3 2 2 2 | 4 4 1 1 | 26 90 | 16078 | 0.008635 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.011985 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.019759 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.008776 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.012247 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.016628 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.012458 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.008722 |
| 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | -0.009230 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.016628 |
| 3 2 2 2 | 23 14 1 1 | 45 100 | 16777 | 0.008760 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.012730 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | 0.020648 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.008538 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.013902 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.017297 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.035846 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.008776 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.009205 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.017097 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.016628 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.010812 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.019954 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | -0.012888 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.012663 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.016628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.195768
Printed all double excitations greater than 0.008185
*******************************************************************************
--------------------------
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 0.4928105949 13.4100584410
2 0.5092535390 13.8574937109
3 0.5247436541 14.2790011845
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.856214455743441
@@ 4 2 -459.839771511626111
@@ 4 3 -459.824281396519496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9133 %
Double Excitation Contribution (+/-): 0.2130 % / 0.8737 %
||T1||/||T2|| : 9.5407
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 | | 0.669748 |
| 3 2 | 1 1 | 23 | | 0.669748 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.009592 |
| 3 2 1 1 | 3 1 2 1 | 26 1 | (-) 26 | 0.004461 |
| 3 2 1 1 | 5 1 2 1 | 28 1 | (-) 28 | -0.005951 |
| 3 2 1 1 | 1 2 2 1 | 24 2 | (-) 124 | 0.004846 |
| 3 2 1 1 | 2 1 1 2 | 2 24 | (+) 2302 | -0.004815 |
| 3 2 1 1 | 2 1 1 2 | 2 24 | (-) 2302 | -0.004846 |
| 3 2 1 1 | 1 2 1 2 | 1 25 | (+) 2401 | 0.004815 |
| 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.009592 |
| 3 2 1 1 | 1 3 1 2 | 1 26 | (-) 2501 | -0.004461 |
| 3 2 1 1 | 1 5 1 2 | 1 28 | (-) 2701 | 0.005951 |
| 4 2 2 1 | 1 1 1 1 | 47 1 | (-) 47 | -0.005057 |
| 4 2 2 1 | 2 1 1 1 | 48 1 | (-) 48 | 0.007415 |
| 4 2 2 1 | 5 1 1 1 | 51 1 | (-) 51 | 0.011316 |
| 4 2 2 1 | 6 1 1 1 | 52 1 | (-) 52 | -0.006072 |
| 4 2 2 1 | 10 1 1 1 | 56 1 | (-) 56 | -0.006374 |
| 4 2 2 1 | 11 1 1 1 | 57 1 | (-) 57 | 0.004271 |
| 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | -0.005285 |
| 4 2 2 1 | 3 2 1 2 | 49 25 | (-) 2449 | -0.006711 |
| 1 2 3 1 | 33 1 1 1 | 90 1 | (+) 90 | 0.006993 |
| 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | -0.014424 |
| 1 2 3 1 | 34 1 1 1 | 91 1 | (-) 91 | 0.008619 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.005135 |
| 1 2 3 1 | 33 1 1 2 | 90 24 | (-) 2390 | 0.004850 |
| 3 1 1 2 | 1 1 1 1 | 1 47 | (+) 4601 | 0.006993 |
| 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | 0.014424 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.005135 |
| 3 1 1 2 | 1 1 2 1 | 24 47 | (-) 4624 | -0.004850 |
| 3 1 1 2 | 1 2 1 1 | 1 48 | (-) 4701 | -0.008619 |
| 3 1 1 2 | 1 12 1 1 | 1 58 | (-) 5701 | 0.005057 |
| 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | 0.005285 |
| 3 1 1 2 | 1 13 1 1 | 1 59 | (-) 5801 | -0.007415 |
| 3 1 1 2 | 2 14 2 1 | 25 60 | (-) 5925 | 0.006711 |
| 3 1 1 2 | 1 16 1 1 | 1 62 | (-) 6101 | 0.011316 |
| 3 1 1 2 | 1 17 1 1 | 1 63 | (-) 6201 | 0.006072 |
| 3 1 1 2 | 1 21 1 1 | 1 67 | (-) 6601 | -0.006374 |
| 3 1 1 2 | 1 22 1 1 | 1 68 | (-) 6701 | -0.004271 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | (-) 4649 | -0.005453 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.007090 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | -0.011466 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.005976 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.006700 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.007090 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.004235 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | -0.010517 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | -0.011466 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (+) 6150 | 0.005351 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.005976 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | 0.004179 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | 0.004179 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | (-) 5990 | 0.005453 |
| 4 1 1 1 | 1 2 1 2 | 1 45 | (-) 12993 | 0.004342 |
| 4 1 1 1 | 2 2 1 2 | 2 45 | (-) 12994 | -0.010674 |
| 4 1 1 1 | 4 2 1 2 | 4 45 | (-) 12996 | -0.005711 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.016598 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.008866 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | 0.006194 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.006156 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.005197 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | (+) 12948 | 0.010025 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.013867 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (+) 12950 | -0.009733 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.011162 |
| 3 1 2 1 | 5 1 1 2 | 27 44 | (+) 12951 | -0.007565 |
| 3 1 2 1 | 5 1 1 2 | 27 44 | (-) 12951 | 0.010762 |
| 3 1 2 1 | 7 1 1 2 | 29 44 | (-) 12953 | 0.005134 |
| 3 1 2 1 | 8 1 1 2 | 30 44 | (+) 12954 | 0.004767 |
| 3 1 2 1 | 8 1 1 2 | 30 44 | (-) 12954 | -0.005712 |
| 3 1 2 1 | 9 1 1 2 | 31 44 | (-) 12955 | -0.004355 |
| 3 1 2 1 | 3 2 1 2 | 25 45 | (+) 13017 | 0.009331 |
| 3 1 2 1 | 3 2 1 2 | 25 45 | (-) 13017 | -0.008997 |
| 3 1 2 1 | 5 2 1 2 | 27 45 | (-) 13019 | 0.006622 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.005390 |
| 2 1 3 1 | 4 43 1 1 | 49 43 | (+) 12905 | 0.004508 |
| 2 1 3 1 | 4 43 1 1 | 49 43 | (-) 12905 | -0.010279 |
| 2 1 3 1 | 6 43 1 1 | 51 43 | (+) 12907 | 0.005845 |
| 2 1 3 1 | 6 43 1 1 | 51 43 | (-) 12907 | -0.004880 |
| 2 1 3 1 | 7 43 1 1 | 52 43 | (-) 12908 | 0.007406 |
| 2 1 3 1 | 8 43 1 1 | 53 43 | (+) 12909 | 0.004987 |
| 2 1 3 1 | 8 43 1 1 | 53 43 | (-) 12909 | 0.009709 |
| 2 1 3 1 | 10 43 1 1 | 55 43 | (+) 12911 | -0.004893 |
| 2 1 3 1 | 10 43 1 1 | 55 43 | (-) 12911 | 0.004338 |
| 2 1 3 1 | 13 43 1 1 | 58 43 | (-) 12914 | -0.005359 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.020841 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (+) 15986 | -0.009733 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.011162 |
| 4 2 1 2 | 3 3 1 1 | 3 89 | (+) 15987 | -0.007565 |
| 4 2 1 2 | 3 3 1 1 | 3 89 | (-) 15987 | 0.010762 |
| 4 2 1 2 | 5 3 1 1 | 5 89 | (-) 15989 | 0.005134 |
| 4 2 1 2 | 6 3 1 1 | 6 89 | (+) 15990 | 0.004767 |
| 4 2 1 2 | 6 3 1 1 | 6 89 | (-) 15990 | -0.005712 |
| 4 2 1 2 | 7 3 1 1 | 7 89 | (-) 15991 | -0.004355 |
| 4 2 1 2 | 1 4 1 1 | 1 90 | (-) 16053 | -0.010674 |
| 4 2 1 2 | 3 4 1 1 | 3 90 | (-) 16055 | -0.005711 |
| 3 2 2 2 | 3 2 1 1 | 25 88 | (+) 15941 | 0.004508 |
| 3 2 2 2 | 3 2 1 1 | 25 88 | (-) 15941 | -0.010279 |
| 3 2 2 2 | 5 2 1 1 | 27 88 | (+) 15943 | 0.005845 |
| 3 2 2 2 | 5 2 1 1 | 27 88 | (-) 15943 | -0.004880 |
| 3 2 2 2 | 6 2 1 1 | 28 88 | (-) 15944 | 0.007406 |
| 3 2 2 2 | 7 2 1 1 | 29 88 | (+) 15945 | -0.004987 |
| 3 2 2 2 | 7 2 1 1 | 29 88 | (-) 15945 | -0.009709 |
| 3 2 2 2 | 9 2 1 1 | 31 88 | (+) 15947 | -0.004893 |
| 3 2 2 2 | 9 2 1 1 | 31 88 | (-) 15947 | 0.004338 |
| 3 2 2 2 | 12 2 1 1 | 34 88 | (-) 15950 | 0.005359 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.016598 |
| 3 2 2 2 | 9 9 1 1 | 31 95 | (+) 16423 | -0.009331 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (+) 15984 | 0.010025 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | -0.013867 |
| 2 2 3 2 | 1 3 1 1 | 46 89 | (-) 16030 | -0.008997 |
| 2 2 3 2 | 3 3 1 1 | 48 89 | (-) 16032 | 0.006622 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.020841 |
| 2 2 3 2 | 23 3 1 1 | 68 89 | (-) 16052 | 0.004342 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.008866 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | 0.006194 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.006156 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.005390 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.005197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.198910
Printed all double excitations greater than 0.004170
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7171 %
Double Excitation Contribution (+/-): 0.2239 % / 1.0590 %
||T1||/||T2|| : 8.7721
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 | | -0.683244 |
| 3 2 | 1 1 | 23 | | 0.683244 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.027771 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.027771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.198713
Printed all double excitations greater than 0.022653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9809 %
Double Excitation Contribution (+/-): 0.1736 % / 0.8455 %
||T1||/||T2|| : 9.8552
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 | | 0.662362 |
| 3 2 | 2 1 | 24 | | 0.662361 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004052 |
| 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.004164 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.004052 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005460 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005382 |
| 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.004164 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005460 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005382 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | (-) 147 | -0.004474 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.005299 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.009172 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.006342 |
| 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | -0.006612 |
| 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | -0.005588 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | 0.005980 |
| 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | -0.004106 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.005547 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.016777 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008291 |
| 1 2 3 1 | 33 3 1 1 | 90 3 | (-) 290 | 0.004081 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.004554 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.008681 |
| 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | 0.004106 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.005547 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.016777 |
| 3 1 1 2 | 3 1 1 1 | 3 47 | (-) 4603 | -0.004081 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.004554 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008291 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.008681 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | (-) 5702 | 0.004474 |
| 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | 0.006612 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | -0.005980 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.005299 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.009172 |
| 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | 0.005588 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.006342 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004630 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.011619 |
| 4 1 2 2 | 10 12 1 1 | 56 58 | (-) 5756 | 0.004203 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.005954 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.006541 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.004451 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.011619 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.005954 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | -0.004469 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.006541 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.006080 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.005573 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.006080 |
| 4 1 2 2 | 1 21 1 1 | 47 67 | (-) 6647 | 0.004203 |
| 4 1 2 2 | 2 23 1 1 | 48 69 | (+) 6848 | -0.004764 |
| 1 1 3 2 | 1 1 1 1 | 58 47 | (-) 4658 | -0.005243 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004630 |
| 1 1 3 2 | 33 23 1 1 | 90 69 | (-) 6890 | -0.005243 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.006003 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | 0.010187 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | -0.009800 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | -0.006118 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.004056 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.006886 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.010082 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.004062 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006200 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | 0.004256 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | -0.009543 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | 0.006172 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.006015 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.004081 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.004061 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004291 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.004245 |
| 4 1 1 1 | 7 10 1 2 | 7 53 | (-) 13543 | 0.004047 |
| 4 1 1 1 | 1 13 1 2 | 1 56 | (-) 13741 | -0.004431 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.004918 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005701 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.008380 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.006946 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.008400 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | -0.004684 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | -0.005388 |
| 3 1 2 1 | 9 3 1 2 | 31 46 | (-) 13091 | 0.005784 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.008420 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.006890 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | 0.006280 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.005629 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006435 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.010986 |
| 2 1 3 1 | 5 2 1 2 | 50 45 | (-) 13042 | -0.004308 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.005921 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.016854 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.007533 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005722 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.004918 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.008380 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | 0.006280 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | -0.004684 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | -0.005388 |
| 4 2 1 2 | 7 5 1 1 | 7 91 | (-) 16127 | -0.005784 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.006003 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.005629 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006435 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.010986 |
| 3 2 2 2 | 4 4 1 1 | 26 90 | (-) 16078 | -0.004308 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.005921 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005701 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.010082 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.004062 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006200 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.008420 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.004081 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.004245 |
| 3 2 2 2 | 6 11 1 1 | 28 97 | (-) 16556 | 0.004047 |
| 3 2 2 2 | 23 14 1 1 | 45 100 | (-) 16777 | -0.004431 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.006890 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | 0.010187 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | -0.009800 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | -0.006118 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.004056 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.006886 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.006946 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.008400 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.016854 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.007533 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005722 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | 0.004256 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | -0.009543 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | 0.006172 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.006015 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.004061 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.198978
Printed all double excitations greater than 0.004038
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 : -460.3490250506592361
Iter. 1: Coupled cluster CC3 energy : -460.3585855358306844
Iter. 2: Coupled cluster CC3 energy : -460.3590377067586132
Iter. 3: Coupled cluster CC3 energy : -460.3591896628176983
Iter. 4: Coupled cluster CC3 energy : -460.3591983552256011
Iter. 5: Coupled cluster CC3 energy : -460.3591958775731996
Iter. 6: Coupled cluster CC3 energy : -460.3591959139527603
Iter. 7: Coupled cluster CC3 energy : -460.3591960387095696
Iter. 8: Coupled cluster CC3 energy : -460.3591959937620004
Iter. 9: Coupled cluster CC3 energy : -460.3591959905925250
CC3 energy converged to within 0.10D-07 is -460.359195990593
Final 2-norm of the CC vector function: 3.89827223D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1048825613
Total RSTAR energy: -460.3490250507
Total CC3 energy: -460.3591959906
+--------------------------------------------+
! 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= 0.549679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4280250192 11.6471532492
2 0.5039965881 13.7144447994
3 0.5484623041 14.9244184814
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.931170971383438
@@ 1 2 -459.855199402488836
@@ 1 3 -459.810733686496519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5244 %
Double Excitation Contribution : 5.4756 %
||T1||/||T2|| : 4.1549
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 | | 0.904839 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | 0.065824 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.061143 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.053057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9108
Printed all single excitations greater than 0.194447
Printed all double excitations greater than 0.046800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5521 %
Double Excitation Contribution : 4.4479 %
||T1||/||T2|| : 4.6349
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 | | 0.676759 |
| 3 3 | 1 1 | 110 | | -0.676759 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.058834 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.058834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.195502
Printed all double excitations greater than 0.042180
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2293 %
Double Excitation Contribution : 4.7707 %
||T1||/||T2|| : 4.4678
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 | | 0.672089 |
| 3 3 | 2 1 | 111 | | -0.672089 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | 0.018005 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | -0.013350 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.012428 |
| 2 1 2 1 | 2 6 1 1 | 88 6 | 3834 | 0.008773 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | 0.030279 |
| 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | 0.022684 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | 3873 | -0.012602 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | 3961 | -0.014630 |
| 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | -0.008775 |
| 2 1 2 1 | 7 2 1 2 | 93 45 | 4323 | 0.009123 |
| 2 1 2 1 | 1 3 1 2 | 87 46 | 3787 | -0.008790 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | -0.017089 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | -0.022376 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | -0.014195 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | 0.010227 |
| 2 1 2 1 | 2 8 1 2 | 88 51 | 3879 | 0.012513 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | -0.018005 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | 0.013350 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.012428 |
| 3 1 3 1 | 2 6 1 1 | 111 6 | 6111 | -0.008773 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.030279 |
| 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | -0.022684 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | 6150 | 0.012602 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | 6261 | 0.014630 |
| 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | 0.008775 |
| 3 1 3 1 | 7 2 1 2 | 116 45 | 6715 | -0.009123 |
| 3 1 3 1 | 1 3 1 2 | 110 46 | 6041 | 0.008790 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | 0.017089 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | 0.022376 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | 0.014195 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | -0.010227 |
| 3 1 3 1 | 2 8 1 2 | 111 51 | 6156 | -0.012513 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.013929 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.040048 |
| 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | -0.012256 |
| 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | -0.012321 |
| 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | -0.020450 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | 0.022319 |
| 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.015611 |
| 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | 0.020224 |
| 2 2 2 2 | 9 2 1 1 | 95 88 | 4553 | -0.008838 |
| 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.009109 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.024849 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.024849 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | 0.010681 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | -0.010681 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.013929 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.040048 |
| 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | 0.012256 |
| 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | 0.012321 |
| 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | 0.020450 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | -0.022319 |
| 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.015611 |
| 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | -0.020224 |
| 3 3 3 3 | 9 2 1 1 | 118 111 | 7014 | 0.008838 |
| 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.009109 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.009218 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | 0.033787 |
| 2 2 1 1 | 3 2 2 1 | 26 2 | 9105 | -0.011353 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | 0.013074 |
| 2 2 1 1 | 2 5 2 1 | 25 5 | 9083 | 0.009042 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | 9128 | 0.009752 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | 0.015083 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | -0.016983 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | -0.020938 |
| 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | 0.014802 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | 0.013707 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | 0.009492 |
| 1 2 2 1 | 1 3 1 2 | 47 26 | 9885 | 0.009897 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | 0.035374 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | -0.016735 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | -0.009635 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | -0.019112 |
| 1 1 2 2 | 1 1 1 1 | 47 47 | 9906 | -0.017581 |
| 1 1 2 2 | 2 1 1 1 | 48 47 | 9953 | 0.010665 |
| 1 1 2 2 | 4 1 1 1 | 50 47 | 10050 | 0.018734 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | 10100 | 0.022258 |
| 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | -0.012508 |
| 1 1 2 2 | 3 3 1 1 | 49 49 | 10003 | 0.009090 |
| 1 1 2 2 | 5 4 1 1 | 51 50 | 10103 | -0.012007 |
| 1 1 2 2 | 9 5 1 1 | 55 51 | 10314 | 0.012604 |
| 1 1 2 2 | 12 5 1 1 | 58 51 | 10482 | -0.021427 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | -0.021355 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.009218 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | -0.033787 |
| 3 3 1 1 | 3 2 2 1 | 26 2 | 14155 | 0.011353 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | -0.013074 |
| 3 3 1 1 | 2 5 2 1 | 25 5 | 14133 | -0.009042 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | 14178 | -0.009752 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | -0.035374 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | 0.016735 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | 0.009635 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | 0.019112 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | -0.015083 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | 0.016983 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | -0.020938 |
| 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | -0.014802 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | 0.013707 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | 0.009492 |
| 1 3 3 1 | 1 3 1 2 | 58 26 | 15507 | -0.009897 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | 0.021355 |
| 1 1 3 3 | 1 1 1 1 | 58 58 | 15539 | 0.017581 |
| 1 1 3 3 | 2 1 1 1 | 59 58 | 15597 | -0.010665 |
| 1 1 3 3 | 4 1 1 1 | 61 58 | 15716 | -0.018734 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | 15777 | 0.022258 |
| 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | -0.012508 |
| 1 1 3 3 | 3 3 1 1 | 60 60 | 15658 | -0.009090 |
| 1 1 3 3 | 5 4 1 1 | 62 61 | 15780 | -0.012007 |
| 1 1 3 3 | 9 5 1 1 | 66 62 | 16035 | 0.012604 |
| 1 1 3 3 | 12 5 1 1 | 69 62 | 16236 | 0.021427 |
| 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | -0.022516 |
| 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | 0.012335 |
| 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | 0.012587 |
| 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | 0.022516 |
| 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | -0.012335 |
| 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | -0.012587 |
| 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | 0.016768 |
| 2 3 3 2 | 2 1 1 1 | 47 23 | 19982 | 0.010101 |
| 2 3 3 2 | 1 2 1 1 | 46 24 | 19937 | -0.010101 |
| 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | 0.012387 |
| 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | -0.012387 |
| 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | -0.016768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.195171
Printed all double excitations greater than 0.008737
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= 0.548462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428026 11.647186
2 0.503997 13.714452
3 0.548463 14.924436
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.810733058869914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5244 %
Double Excitation Contribution : 5.4756 %
||T1||/||T2|| : 4.1549
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 | | 0.904839 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | 0.065824 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.061143 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.053057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9108
Printed all single excitations greater than 0.194447
Printed all double excitations greater than 0.046800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5521 %
Double Excitation Contribution : 4.4479 %
||T1||/||T2|| : 4.6349
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 | | 0.676759 |
| 3 3 | 1 1 | 110 | | -0.676759 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.058834 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.058834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.195502
Printed all double excitations greater than 0.042180
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2293 %
Double Excitation Contribution : 4.7707 %
||T1||/||T2|| : 4.4678
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 | | 0.672090 |
| 3 3 | 2 1 | 111 | | -0.672090 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | 0.018005 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | -0.013350 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.012428 |
| 2 1 2 1 | 2 6 1 1 | 88 6 | 3834 | 0.008773 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | 0.030279 |
| 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | 0.022684 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | 3873 | -0.012602 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | 3961 | -0.014630 |
| 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | -0.008775 |
| 2 1 2 1 | 7 2 1 2 | 93 45 | 4323 | 0.009123 |
| 2 1 2 1 | 1 3 1 2 | 87 46 | 3787 | -0.008790 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | -0.017089 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | -0.022376 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | -0.014195 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | 0.010227 |
| 2 1 2 1 | 2 8 1 2 | 88 51 | 3879 | 0.012513 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | -0.018005 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | 0.013350 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.012428 |
| 3 1 3 1 | 2 6 1 1 | 111 6 | 6111 | -0.008773 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.030279 |
| 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | -0.022684 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | 6150 | 0.012602 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | 6261 | 0.014630 |
| 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | 0.008775 |
| 3 1 3 1 | 7 2 1 2 | 116 45 | 6715 | -0.009123 |
| 3 1 3 1 | 1 3 1 2 | 110 46 | 6041 | 0.008790 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | 0.017089 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | 0.022376 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | 0.014195 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | -0.010227 |
| 3 1 3 1 | 2 8 1 2 | 111 51 | 6156 | -0.012513 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.013929 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.040049 |
| 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | -0.012256 |
| 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | -0.012321 |
| 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | -0.020450 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | 0.022319 |
| 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.015611 |
| 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | 0.020224 |
| 2 2 2 2 | 9 2 1 1 | 95 88 | 4553 | -0.008838 |
| 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.009109 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.024849 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.024849 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | 0.010681 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | -0.010681 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.013929 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.040049 |
| 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | 0.012256 |
| 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | 0.012321 |
| 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | 0.020450 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | -0.022319 |
| 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.015611 |
| 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | -0.020224 |
| 3 3 3 3 | 9 2 1 1 | 118 111 | 7014 | 0.008838 |
| 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.009109 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.009218 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | 0.033787 |
| 2 2 1 1 | 3 2 2 1 | 26 2 | 9105 | -0.011353 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | 0.013074 |
| 2 2 1 1 | 2 5 2 1 | 25 5 | 9083 | 0.009042 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | 9128 | 0.009752 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | 0.015083 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | -0.016983 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | -0.020938 |
| 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | 0.014802 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | 0.013707 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | 0.009492 |
| 1 2 2 1 | 1 3 1 2 | 47 26 | 9885 | 0.009897 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | 0.035374 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | -0.016735 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | -0.009635 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | -0.019112 |
| 1 1 2 2 | 1 1 1 1 | 47 47 | 9906 | -0.017581 |
| 1 1 2 2 | 2 1 1 1 | 48 47 | 9953 | 0.010665 |
| 1 1 2 2 | 4 1 1 1 | 50 47 | 10050 | 0.018734 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | 10100 | 0.022258 |
| 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | -0.012508 |
| 1 1 2 2 | 3 3 1 1 | 49 49 | 10003 | 0.009090 |
| 1 1 2 2 | 5 4 1 1 | 51 50 | 10103 | -0.012007 |
| 1 1 2 2 | 9 5 1 1 | 55 51 | 10314 | 0.012604 |
| 1 1 2 2 | 12 5 1 1 | 58 51 | 10482 | -0.021427 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | -0.021355 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.009218 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | -0.033787 |
| 3 3 1 1 | 3 2 2 1 | 26 2 | 14155 | 0.011353 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | -0.013074 |
| 3 3 1 1 | 2 5 2 1 | 25 5 | 14133 | -0.009042 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | 14178 | -0.009752 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | -0.035374 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | 0.016735 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | 0.009635 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | 0.019112 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | -0.015083 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | 0.016983 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | -0.020938 |
| 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | -0.014802 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | 0.013707 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | 0.009492 |
| 1 3 3 1 | 1 3 1 2 | 58 26 | 15507 | -0.009897 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | 0.021355 |
| 1 1 3 3 | 1 1 1 1 | 58 58 | 15539 | 0.017581 |
| 1 1 3 3 | 2 1 1 1 | 59 58 | 15597 | -0.010665 |
| 1 1 3 3 | 4 1 1 1 | 61 58 | 15716 | -0.018734 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | 15777 | 0.022258 |
| 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | -0.012508 |
| 1 1 3 3 | 3 3 1 1 | 60 60 | 15658 | -0.009090 |
| 1 1 3 3 | 5 4 1 1 | 62 61 | 15780 | -0.012007 |
| 1 1 3 3 | 9 5 1 1 | 66 62 | 16035 | 0.012604 |
| 1 1 3 3 | 12 5 1 1 | 69 62 | 16236 | 0.021427 |
| 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | -0.022516 |
| 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | 0.012335 |
| 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | 0.012587 |
| 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | 0.022516 |
| 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | -0.012335 |
| 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | -0.012587 |
| 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | 0.016768 |
| 2 3 3 2 | 2 1 1 1 | 47 23 | 19982 | 0.010101 |
| 2 3 3 2 | 1 2 1 1 | 46 24 | 19937 | -0.010101 |
| 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | 0.012387 |
| 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | -0.012387 |
| 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | -0.016768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.195171
Printed all double excitations greater than 0.008737
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= 0.503997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428102 11.649243
2 0.504050 13.715897
Converged root to diff. -0.000053 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.855146024850512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5434 %
Double Excitation Contribution : 5.4566 %
||T1||/||T2|| : 4.1625
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 | | 0.904936 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | 0.065635 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.061025 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.052964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9109
Printed all single excitations greater than 0.194467
Printed all double excitations greater than 0.046719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5677 %
Double Excitation Contribution : 4.4323 %
||T1||/||T2|| : 4.6434
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 | | 0.676816 |
| 3 3 | 1 1 | 110 | | -0.676816 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.058682 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.058682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.195517
Printed all double excitations greater than 0.042106
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.428102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428227 11.652640
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.428227
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428227 11.652637
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.930969458172171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5741 %
Double Excitation Contribution : 5.4259 %
||T1||/||T2|| : 4.1750
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 | | 0.905071 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | 0.065319 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.060816 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.052797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9110
Printed all single excitations greater than 0.194498
Printed all double excitations greater than 0.046587
--------------------------
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= 0.492812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3293602621 8.9623486352
2 0.4724427129 12.8558201771
3 0.4915526675 13.3758284950
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.029835728502974
@@ 1 2 -459.886753277722562
@@ 1 3 -459.867643323084792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9920 %
Double Excitation Contribution (+/-): 0.2166 % / 0.7914 %
||T1||/||T2|| : 9.9100
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 | | 0.861931 |
| 1 1 | 2 2 | 45 | | -0.364197 |
| 1 1 | 4 2 | 47 | | -0.281540 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.022611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198989
Printed all double excitations greater than 0.020080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9124 %
Double Excitation Contribution (+/-): 0.3806 % / 0.7070 %
||T1||/||T2|| : 9.5366
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 | | 0.654235 |
| 2 2 | 2 1 | 88 | | -0.217940 |
| 3 3 | 1 1 | 110 | | 0.654235 |
| 3 3 | 2 1 | 111 | | -0.217940 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.035043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.020857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6741 %
Double Excitation Contribution (+/-): 0.2641 % / 1.0618 %
||T1||/||T2|| : 8.6266
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 | | -0.670917 |
| 3 3 | 1 1 | 110 | | 0.670917 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.043830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.198670
Printed all double excitations greater than 0.023030
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= 0.491553
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329360 8.962339
2 0.472442 12.855800
3 0.491552 13.375805
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.867644182530910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9920 %
Double Excitation Contribution (+/-): 0.2166 % / 0.7914 %
||T1||/||T2|| : 9.9100
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 | | 0.861931 |
| 1 1 | 2 2 | 45 | | -0.364197 |
| 1 1 | 4 2 | 47 | | -0.281540 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.022611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198989
Printed all double excitations greater than 0.020080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9124 %
Double Excitation Contribution (+/-): 0.3806 % / 0.7070 %
||T1||/||T2|| : 9.5366
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 | | 0.654235 |
| 2 2 | 2 1 | 88 | | -0.217940 |
| 3 3 | 1 1 | 110 | | 0.654235 |
| 3 3 | 2 1 | 111 | | -0.217940 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.035043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.020857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6741 %
Double Excitation Contribution (+/-): 0.2641 % / 1.0618 %
||T1||/||T2|| : 8.6266
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 | | -0.670917 |
| 3 3 | 1 1 | 110 | | 0.670917 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.043830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.198670
Printed all double excitations greater than 0.023030
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= 0.472442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329374 8.962729
2 0.472454 12.856128
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.886741970835658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9930 %
Double Excitation Contribution (+/-): 0.2163 % / 0.7907 %
||T1||/||T2|| : 9.9149
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 | | 0.861941 |
| 1 1 | 2 2 | 45 | | -0.364195 |
| 1 1 | 4 2 | 47 | | -0.281534 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.022598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198990
Printed all double excitations greater than 0.020070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9138 %
Double Excitation Contribution (+/-): 0.3799 % / 0.7062 %
||T1||/||T2|| : 9.5430
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 | | 0.654243 |
| 2 2 | 2 1 | 88 | | -0.217940 |
| 3 3 | 1 1 | 110 | | 0.654243 |
| 3 3 | 2 1 | 111 | | -0.217940 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.035003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198911
Printed all double excitations greater than 0.020844
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.329374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329484 8.965722
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.329484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329484 8.965723
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.029711737298555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0014 %
Double Excitation Contribution (+/-): 0.2143 % / 0.7843 %
||T1||/||T2|| : 9.9570
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 | | 0.861972 |
| 1 1 | 2 2 | 45 | | -0.364199 |
| 1 1 | 4 2 | 47 | | -0.281554 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.022489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198999
Printed all double excitations greater than 0.019986
*******************************************************************************
--------------------------
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= 0.471822
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2623687802 7.1394176825
2 0.4233503264 11.5199483883
3 0.4696126454 12.7788101241
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.096827210399226
@@ 2 2 -459.935845664149269
@@ 2 3 -459.889583345182075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2665 %
Double Excitation Contribution : 6.7335 %
||T1||/||T2|| : 3.7217
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 | | 0.899721 |
| 1 2 | 2 1 | 48 | | -0.256911 |
| 1 2 | 4 1 | 50 | | -0.214386 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.104720 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.060198 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | 0.054176 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.060017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.193149
Printed all double excitations greater than 0.051898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2866 %
Double Excitation Contribution : 5.7134 %
||T1||/||T2|| : 4.0624
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 | | 0.263988 |
| 1 2 | 2 1 | 48 | | 0.772411 |
| 1 2 | 3 1 | 49 | | 0.502604 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.051939 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.062980 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.070450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.194203
Printed all double excitations greater than 0.047805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7985 %
Double Excitation Contribution : 5.2015 %
||T1||/||T2|| : 4.2691
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 | | -0.504376 |
| 1 2 | 3 1 | 49 | | 0.820965 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.048198 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.079332 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.056620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194729
Printed all double excitations greater than 0.045614
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= 0.469613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262372 7.139498
2 0.423351 11.519965
3 0.469613 12.778827
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 -459.889582737218177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2665 %
Double Excitation Contribution : 6.7335 %
||T1||/||T2|| : 3.7217
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 | | 0.899724 |
| 1 2 | 2 1 | 48 | | -0.256902 |
| 1 2 | 4 1 | 50 | | -0.214386 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.104720 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.060198 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | 0.054176 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.060018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.193149
Printed all double excitations greater than 0.051898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2866 %
Double Excitation Contribution : 5.7134 %
||T1||/||T2|| : 4.0624
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 | | 0.263977 |
| 1 2 | 2 1 | 48 | | 0.772419 |
| 1 2 | 3 1 | 49 | | 0.502597 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.051939 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.062981 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.070451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.194203
Printed all double excitations greater than 0.047805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7985 %
Double Excitation Contribution : 5.2015 %
||T1||/||T2|| : 4.2691
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 | | -0.504362 |
| 1 2 | 3 1 | 49 | | 0.820974 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.048197 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.079333 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.056621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194729
Printed all double excitations greater than 0.045614
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= 0.423351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262463 7.141983
2 0.423404 11.521402
Converged root to diff. -0.000053 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.935792227616162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2927 %
Double Excitation Contribution : 6.7073 %
||T1||/||T2|| : 3.7295
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 | | 0.899912 |
| 1 2 | 2 1 | 48 | | -0.256798 |
| 1 2 | 4 1 | 50 | | -0.214350 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.104354 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.060068 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | 0.054108 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.059797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.193176
Printed all double excitations greater than 0.051797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3108 %
Double Excitation Contribution : 5.6892 %
||T1||/||T2|| : 4.0715
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 | | 0.263914 |
| 1 2 | 2 1 | 48 | | 0.772578 |
| 1 2 | 3 1 | 49 | | 0.502625 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.051801 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.062732 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.070202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.194228
Printed all double excitations greater than 0.047704
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262760 7.150063
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262760 7.150053
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.096436363297926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3750 %
Double Excitation Contribution : 6.6250 %
||T1||/||T2|| : 3.7542
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 | | 0.900472 |
| 1 2 | 2 1 | 48 | | -0.256529 |
| 1 2 | 4 1 | 50 | | -0.214286 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.103118 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.059624 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | 0.053882 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.059162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.193261
Printed all double excitations greater than 0.051478
*******************************************************************************
--------------------------
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= 0.463280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2428734770 6.6089234960
2 0.4046792516 11.0118825984
3 0.4614530507 12.5567762566
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.116322513630507
@@ 2 2 -459.954516738945756
@@ 2 3 -459.897742939924967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3768 %
Double Excitation Contribution (+/-): 0.2411 % / 1.3821 %
||T1||/||T2|| : 7.7850
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 | | 0.901818 |
| 1 2 | 2 1 | 48 | | -0.308352 |
| 1 2 | 4 1 | 50 | | -0.244560 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.044409 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.028086 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.031716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198370
Printed all double excitations greater than 0.025481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5017 %
Double Excitation Contribution (+/-): 0.3333 % / 1.1650 %
||T1||/||T2|| : 8.1082
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 | | 0.296640 |
| 1 2 | 2 1 | 48 | | 0.747702 |
| 1 2 | 3 1 | 49 | | 0.550275 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.030298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198496
Printed all double excitations greater than 0.024481
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4257 %
Double Excitation Contribution (+/-): 0.3422 % / 1.2321 %
||T1||/||T2|| : 7.9069
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 | | -0.542426 |
| 1 2 | 3 1 | 49 | | 0.810539 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.030389 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.031631 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.028572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025095
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= 0.461453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242873 6.608900
2 0.404677 11.011819
3 0.461451 12.556716
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.897745154498466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3768 %
Double Excitation Contribution (+/-): 0.2411 % / 1.3821 %
||T1||/||T2|| : 7.7850
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 | | 0.901821 |
| 1 2 | 2 1 | 48 | | -0.308344 |
| 1 2 | 4 1 | 50 | | -0.244560 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.044409 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.028087 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.031716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198370
Printed all double excitations greater than 0.025481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5017 %
Double Excitation Contribution (+/-): 0.3333 % / 1.1650 %
||T1||/||T2|| : 8.1082
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 | | 0.296629 |
| 1 2 | 2 1 | 48 | | 0.747713 |
| 1 2 | 3 1 | 49 | | 0.550264 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.030298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198496
Printed all double excitations greater than 0.024481
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4257 %
Double Excitation Contribution (+/-): 0.3422 % / 1.2321 %
||T1||/||T2|| : 7.9069
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 | | -0.542412 |
| 1 2 | 3 1 | 49 | | 0.810550 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.030388 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.031632 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.028572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025095
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= 0.404677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242958 6.611232
2 0.404722 11.013043
Converged root to diff. -0.000045 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.954474077690747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3847 %
Double Excitation Contribution (+/-): 0.2397 % / 1.3755 %
||T1||/||T2|| : 7.8044
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 | | 0.901918 |
| 1 2 | 2 1 | 48 | | -0.308241 |
| 1 2 | 4 1 | 50 | | -0.244514 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.044207 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.028014 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.031569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198378
Printed all double excitations greater than 0.025419
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5102 %
Double Excitation Contribution (+/-): 0.3308 % / 1.1589 %
||T1||/||T2|| : 8.1317
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 | | 0.296554 |
| 1 2 | 2 1 | 48 | | 0.747814 |
| 1 2 | 3 1 | 49 | | 0.550251 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.030156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198505
Printed all double excitations greater than 0.024411
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243190 6.617545
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243190 6.617547
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.116005617412611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4053 %
Double Excitation Contribution (+/-): 0.2365 % / 1.3582 %
||T1||/||T2|| : 7.8553
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 | | 0.902138 |
| 1 2 | 2 1 | 48 | | -0.308034 |
| 1 2 | 4 1 | 50 | | -0.244423 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.043653 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.027807 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.031209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198399
Printed all double excitations greater than 0.025257
*******************************************************************************
--------------------------
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= 0.471822
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2623687802 7.1394176825
2 0.4233503264 11.5199483883
3 0.4696126454 12.7788101241
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.096827210399283
@@ 3 2 -459.935845664149326
@@ 3 3 -459.889583345182132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2665 %
Double Excitation Contribution : 6.7335 %
||T1||/||T2|| : 3.7217
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 | | 0.899721 |
| 1 3 | 2 1 | 59 | | -0.256911 |
| 1 3 | 4 1 | 61 | | -0.214386 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | 0.054176 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.060017 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.104720 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.060198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.193149
Printed all double excitations greater than 0.051898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2866 %
Double Excitation Contribution : 5.7134 %
||T1||/||T2|| : 4.0624
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 | | 0.263988 |
| 1 3 | 2 1 | 59 | | 0.772411 |
| 1 3 | 3 1 | 60 | | 0.502604 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.062980 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.070450 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.051939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.194203
Printed all double excitations greater than 0.047805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7985 %
Double Excitation Contribution : 5.2015 %
||T1||/||T2|| : 4.2691
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 | | -0.504376 |
| 1 3 | 3 1 | 60 | | 0.820965 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.048198 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.056620 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.079332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194729
Printed all double excitations greater than 0.045614
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= 0.469613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262372 7.139498
2 0.423351 11.519965
3 0.469613 12.778827
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 -459.889582737218234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2665 %
Double Excitation Contribution : 6.7335 %
||T1||/||T2|| : 3.7217
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 | | 0.899724 |
| 1 3 | 2 1 | 59 | | -0.256902 |
| 1 3 | 4 1 | 61 | | -0.214386 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | 0.054176 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.060018 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.104720 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.060198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.193149
Printed all double excitations greater than 0.051898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2866 %
Double Excitation Contribution : 5.7134 %
||T1||/||T2|| : 4.0624
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 | | 0.263977 |
| 1 3 | 2 1 | 59 | | 0.772419 |
| 1 3 | 3 1 | 60 | | 0.502597 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.062981 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.070451 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.051939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.194203
Printed all double excitations greater than 0.047805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7985 %
Double Excitation Contribution : 5.2015 %
||T1||/||T2|| : 4.2691
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 | | -0.504362 |
| 1 3 | 3 1 | 60 | | 0.820974 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.048197 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.056621 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.079333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194729
Printed all double excitations greater than 0.045614
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= 0.423351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262463 7.141983
2 0.423404 11.521402
Converged root to diff. -0.000053 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.935792227616218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2927 %
Double Excitation Contribution : 6.7073 %
||T1||/||T2|| : 3.7295
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 | | 0.899912 |
| 1 3 | 2 1 | 59 | | -0.256798 |
| 1 3 | 4 1 | 61 | | -0.214350 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | 0.054108 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.059797 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.104354 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.060068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.193176
Printed all double excitations greater than 0.051797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3108 %
Double Excitation Contribution : 5.6892 %
||T1||/||T2|| : 4.0715
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 | | 0.263914 |
| 1 3 | 2 1 | 59 | | 0.772578 |
| 1 3 | 3 1 | 60 | | 0.502625 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.062732 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.070202 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.051801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.194228
Printed all double excitations greater than 0.047704
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262760 7.150063
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262760 7.150053
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.096436363297983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3750 %
Double Excitation Contribution : 6.6250 %
||T1||/||T2|| : 3.7542
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 | | 0.900472 |
| 1 3 | 2 1 | 59 | | -0.256529 |
| 1 3 | 4 1 | 61 | | -0.214286 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | 0.053882 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.059162 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.103118 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.059624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.193261
Printed all double excitations greater than 0.051478
*******************************************************************************
--------------------------
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= 0.463280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2428734770 6.6089234960
2 0.4046792516 11.0118825984
3 0.4614530507 12.5567762566
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.116322513630507
@@ 3 2 -459.954516738945813
@@ 3 3 -459.897742939925081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3768 %
Double Excitation Contribution (+/-): 0.2411 % / 1.3821 %
||T1||/||T2|| : 7.7850
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 | | 0.901818 |
| 1 3 | 2 1 | 59 | | -0.308352 |
| 1 3 | 4 1 | 61 | | -0.244560 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.031716 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.044409 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.028086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198370
Printed all double excitations greater than 0.025481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5017 %
Double Excitation Contribution (+/-): 0.3333 % / 1.1650 %
||T1||/||T2|| : 8.1082
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 | | 0.296640 |
| 1 3 | 2 1 | 59 | | 0.747702 |
| 1 3 | 3 1 | 60 | | 0.550275 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.030298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198496
Printed all double excitations greater than 0.024481
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4257 %
Double Excitation Contribution (+/-): 0.3422 % / 1.2321 %
||T1||/||T2|| : 7.9069
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 | | -0.542426 |
| 1 3 | 3 1 | 60 | | 0.810539 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.030389 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.028572 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.031631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025095
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= 0.461453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242873 6.608900
2 0.404677 11.011819
3 0.461451 12.556716
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.897745154498466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3768 %
Double Excitation Contribution (+/-): 0.2411 % / 1.3821 %
||T1||/||T2|| : 7.7850
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 | | 0.901821 |
| 1 3 | 2 1 | 59 | | -0.308344 |
| 1 3 | 4 1 | 61 | | -0.244560 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.031716 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.044409 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.028087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198370
Printed all double excitations greater than 0.025481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5017 %
Double Excitation Contribution (+/-): 0.3333 % / 1.1650 %
||T1||/||T2|| : 8.1082
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 | | 0.296629 |
| 1 3 | 2 1 | 59 | | 0.747713 |
| 1 3 | 3 1 | 60 | | 0.550264 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.030298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198496
Printed all double excitations greater than 0.024481
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4257 %
Double Excitation Contribution (+/-): 0.3422 % / 1.2321 %
||T1||/||T2|| : 7.9069
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 | | -0.542412 |
| 1 3 | 3 1 | 60 | | 0.810550 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.030388 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.028572 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.031632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025095
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= 0.404677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242958 6.611232
2 0.404722 11.013043
Converged root to diff. -0.000045 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.954474077690804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3847 %
Double Excitation Contribution (+/-): 0.2397 % / 1.3755 %
||T1||/||T2|| : 7.8044
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 | | 0.901918 |
| 1 3 | 2 1 | 59 | | -0.308241 |
| 1 3 | 4 1 | 61 | | -0.244514 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.031569 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.044207 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.028014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198378
Printed all double excitations greater than 0.025419
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5102 %
Double Excitation Contribution (+/-): 0.3308 % / 1.1589 %
||T1||/||T2|| : 8.1317
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 | | 0.296554 |
| 1 3 | 2 1 | 59 | | 0.747814 |
| 1 3 | 3 1 | 60 | | 0.550251 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.030156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198505
Printed all double excitations greater than 0.024411
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243190 6.617545
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243190 6.617547
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.116005617412668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4053 %
Double Excitation Contribution (+/-): 0.2365 % / 1.3582 %
||T1||/||T2|| : 7.8553
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 | | 0.902138 |
| 1 3 | 2 1 | 59 | | -0.308034 |
| 1 3 | 4 1 | 61 | | -0.244423 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.031209 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.043653 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.027807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198399
Printed all double excitations greater than 0.025257
*******************************************************************************
--------------------------
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= 0.545985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5040006677 13.7145558108
2 0.5066359367 13.7862651290
3 0.5447555636 14.8235529425
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.855195322893394
@@ 4 2 -459.852560053859349
@@ 4 3 -459.814440426961937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8136 %
Double Excitation Contribution : 5.1864 %
||T1||/||T2|| : 4.2756
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 | | 0.674135 |
| 3 2 | 1 1 | 23 | | 0.674135 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.054305 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062877 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.054305 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.194745
Printed all double excitations greater than 0.045547
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9993 %
Double Excitation Contribution : 5.0007 %
||T1||/||T2|| : 4.3586
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 | | -0.667722 |
| 3 2 | 1 1 | 23 | | 0.667722 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.051279 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.051279 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.051279 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.051279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.194935
Printed all double excitations greater than 0.044725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0711 %
Double Excitation Contribution : 4.9289 %
||T1||/||T2|| : 4.3919
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 | | 0.662781 |
| 3 2 | 2 1 | 24 | | -0.662781 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010587 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.010960 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010587 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.010960 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.014328 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.016799 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.035930 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | -0.014652 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.016886 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.010679 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | -0.009778 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.035930 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.016886 |
| 1 2 3 1 | 1 2 1 2 | 58 25 | 2458 | 0.019068 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.010679 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.019068 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.035930 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.010679 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.016886 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.019068 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.014328 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | 0.009778 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.016799 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.035930 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.010679 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | 0.014652 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.016886 |
| 3 1 1 2 | 2 23 2 1 | 25 69 | 6825 | 0.019068 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.025416 |
| 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | -0.013844 |
| 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | -0.013604 |
| 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | 0.012868 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.025416 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | -0.013844 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | -0.013604 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.025416 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | -0.013844 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | -0.013604 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | 0.012868 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | 0.012868 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.025416 |
| 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | 0.013844 |
| 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | 0.013604 |
| 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | -0.012868 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.022839 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.012409 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.014744 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | -0.025989 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.010875 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.016341 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.011286 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.023625 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.010966 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.013128 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.022252 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | 0.014237 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.013783 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.014106 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.008999 |
| 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | 0.009912 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.017147 |
| 4 1 1 1 | 1 13 1 2 | 1 56 | 13741 | -0.009184 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.022839 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.012409 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.011961 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | 12950 | 0.009639 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | -0.010700 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.018115 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.020074 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | -0.009940 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | -0.011686 |
| 3 1 2 1 | 9 3 1 2 | 31 46 | 13091 | 0.011961 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.017147 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.011961 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.014744 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.013566 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.012216 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.022839 |
| 2 1 3 1 | 5 2 1 2 | 50 45 | 13042 | -0.009116 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.012409 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.040502 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.010966 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.010483 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.017880 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.017147 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.017147 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.011167 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | 15986 | -0.009639 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.018115 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.013566 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | 0.009940 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | 0.011686 |
| 4 2 1 2 | 7 5 1 1 | 7 91 | 16127 | 0.011961 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.011167 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.014744 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | 0.010700 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.012216 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.022839 |
| 3 2 2 2 | 4 4 1 1 | 26 90 | 16078 | 0.009116 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.012409 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.023625 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.010966 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.013128 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.017147 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.014106 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.008999 |
| 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | -0.009912 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.017147 |
| 3 2 2 2 | 23 14 1 1 | 45 100 | 16777 | 0.009184 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.014744 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | 0.025989 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.010875 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.016341 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.020074 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.040502 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.010966 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.010483 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.017880 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.017147 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.011286 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.022252 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | -0.014237 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.013783 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.017147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.195009
Printed all double excitations greater than 0.008880
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= 0.544756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.504001 13.714575
2 0.506636 13.786279
3 0.544756 14.823571
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 -459.814439745515813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8136 %
Double Excitation Contribution : 5.1864 %
||T1||/||T2|| : 4.2756
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 | | 0.674135 |
| 3 2 | 1 1 | 23 | | 0.674135 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.054305 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062877 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.054305 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.194745
Printed all double excitations greater than 0.045547
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9993 %
Double Excitation Contribution : 5.0007 %
||T1||/||T2|| : 4.3586
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 | | -0.667722 |
| 3 2 | 1 1 | 23 | | 0.667722 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.051279 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.051279 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.051279 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.051279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.194935
Printed all double excitations greater than 0.044725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0711 %
Double Excitation Contribution : 4.9289 %
||T1||/||T2|| : 4.3919
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 | | 0.662782 |
| 3 2 | 2 1 | 24 | | -0.662781 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010587 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.010960 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010587 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.010960 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.014328 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.016799 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.035930 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | -0.014652 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.016886 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.010679 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | -0.009778 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.035930 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.016886 |
| 1 2 3 1 | 1 2 1 2 | 58 25 | 2458 | 0.019068 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.010679 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.019068 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.035930 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.010679 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.016886 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.019068 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.014328 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | 0.009778 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.016799 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.035930 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.010679 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | 0.014652 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.016886 |
| 3 1 1 2 | 2 23 2 1 | 25 69 | 6825 | 0.019068 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.025416 |
| 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | -0.013844 |
| 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | -0.013604 |
| 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | 0.012868 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.025416 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | -0.013844 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | -0.013604 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.025416 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | -0.013844 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | -0.013604 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | 0.012868 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | 0.012868 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.025416 |
| 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | 0.013844 |
| 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | 0.013604 |
| 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | -0.012868 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.022839 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.012409 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.014743 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | -0.025989 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.010875 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.016341 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.011286 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.023625 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.010966 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.013128 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.022252 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | 0.014237 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.013783 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.014106 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.008999 |
| 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | 0.009912 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.017147 |
| 4 1 1 1 | 1 13 1 2 | 1 56 | 13741 | -0.009184 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.022839 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.012409 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.011961 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | 12950 | 0.009639 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | -0.010700 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.018115 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.020074 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | -0.009940 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | -0.011686 |
| 3 1 2 1 | 9 3 1 2 | 31 46 | 13091 | 0.011961 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.017147 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.011961 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.014743 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.013566 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.012216 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.022839 |
| 2 1 3 1 | 5 2 1 2 | 50 45 | 13042 | -0.009116 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.012409 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.040502 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.010966 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.010483 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.017880 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.017147 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.017147 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.011167 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | 15986 | -0.009639 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.018115 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.013566 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | 0.009940 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | 0.011686 |
| 4 2 1 2 | 7 5 1 1 | 7 91 | 16127 | 0.011961 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.011167 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.014743 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | 0.010700 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.012216 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.022839 |
| 3 2 2 2 | 4 4 1 1 | 26 90 | 16078 | 0.009116 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.012409 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.023625 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.010966 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.013128 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.017147 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.014106 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.008999 |
| 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | -0.009912 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.017147 |
| 3 2 2 2 | 23 14 1 1 | 45 100 | 16777 | 0.009184 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.014743 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | 0.025989 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.010875 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.016341 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.020074 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.040502 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.010966 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.010483 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.017880 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.017147 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.011286 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.022252 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | -0.014237 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.013783 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.017147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.195009
Printed all double excitations greater than 0.008880
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= 0.506636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.504046 13.715795
2 0.506674 13.787305
Converged root to diff. -0.000038 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.852521847134938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8299 %
Double Excitation Contribution : 5.1701 %
||T1||/||T2|| : 4.2828
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 | | 0.674195 |
| 3 2 | 1 1 | 23 | | 0.674195 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.054170 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062759 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.054170 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.194761
Printed all double excitations greater than 0.045476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0146 %
Double Excitation Contribution : 4.9854 %
||T1||/||T2|| : 4.3656
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 | | -0.667779 |
| 3 2 | 1 1 | 23 | | 0.667779 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.051146 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.051146 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.051146 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.051146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.194951
Printed all double excitations greater than 0.044656
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.504046
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.504048 13.715836
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.855148266456922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8299 %
Double Excitation Contribution : 5.1701 %
||T1||/||T2|| : 4.2828
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 | | 0.674195 |
| 3 2 | 1 1 | 23 | | 0.674195 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.054170 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062759 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.054170 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.194761
Printed all double excitations greater than 0.045476
*******************************************************************************
--------------------------
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= 0.524744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4915255047 13.3750893577
2 0.5078259419 13.8186468168
3 0.5241123674 14.2618229974
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.867670485881831
@@ 4 2 -459.851370048693411
@@ 4 3 -459.835083623234823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6706 %
Double Excitation Contribution (+/-): 0.2649 % / 1.0644 %
||T1||/||T2|| : 8.6154
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 | | 0.670906 |
| 3 2 | 1 1 | 23 | | 0.670906 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024511 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4255 %
Double Excitation Contribution (+/-): 0.2853 % / 1.2891 %
||T1||/||T2|| : 7.9066
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 | | -0.682329 |
| 3 2 | 1 1 | 23 | | 0.682329 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.030623 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.030623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7798 %
Double Excitation Contribution (+/-): 0.2148 % / 1.0053 %
||T1||/||T2|| : 8.9976
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 | | 0.662339 |
| 3 2 | 2 1 | 24 | | 0.662339 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.004488 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005633 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005491 |
| 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.004488 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005633 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005491 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | (-) 147 | -0.004723 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.005736 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.009851 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.006531 |
| 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | -0.007914 |
| 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | -0.005936 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | 0.006542 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.005920 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.017953 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008545 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.005031 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.009000 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.005920 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.017953 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.005031 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008545 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.009000 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | (-) 5702 | 0.004723 |
| 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | 0.007914 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | -0.006542 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.005736 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.009851 |
| 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | 0.005936 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.006531 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004876 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.014701 |
| 4 1 2 2 | 10 12 1 1 | 56 58 | (-) 5756 | 0.004547 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.007410 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.007801 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.005006 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.014701 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.007410 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | -0.005279 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.007801 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.006597 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.006133 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.006597 |
| 4 1 2 2 | 1 21 1 1 | 47 67 | (-) 6647 | 0.004547 |
| 4 1 2 2 | 2 23 1 1 | 48 69 | (+) 6848 | -0.005095 |
| 1 1 3 2 | 1 1 1 1 | 58 47 | (-) 4658 | -0.005479 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004876 |
| 1 1 3 2 | 33 23 1 1 | 90 69 | (-) 6890 | -0.005479 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.006974 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | 0.012404 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | -0.012204 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | -0.007284 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.005100 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.008032 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.011950 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.004842 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006613 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | 0.005249 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | -0.010635 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | 0.006816 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.006549 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.004737 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004620 |
| 4 1 1 1 | 1 13 1 2 | 1 56 | (-) 13741 | -0.004631 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.005578 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.006876 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.009135 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.007943 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.009686 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | -0.005027 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | -0.005766 |
| 3 1 2 1 | 9 3 1 2 | 31 46 | (-) 13091 | 0.005959 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.008714 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.007960 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | 0.006853 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.006032 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006893 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.011840 |
| 2 1 3 1 | 5 2 1 2 | 50 45 | (-) 13042 | -0.004565 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.006165 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.019130 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.007931 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005956 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.005578 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.009135 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | 0.006853 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | -0.005027 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | -0.005766 |
| 4 2 1 2 | 7 5 1 1 | 7 91 | (-) 16127 | -0.005959 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.006974 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.006032 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006893 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.011840 |
| 3 2 2 2 | 4 4 1 1 | 26 90 | (-) 16078 | -0.004565 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.006165 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.006876 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.011950 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.004842 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006613 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.008714 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.004737 |
| 3 2 2 2 | 23 14 1 1 | 45 100 | (-) 16777 | -0.004631 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.007960 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | 0.012404 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | -0.012204 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | -0.007284 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.005100 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.008032 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.007943 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.009686 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.019130 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.007931 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005956 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | 0.005249 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | -0.010635 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | 0.006816 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.006549 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.198776
Printed all double excitations greater than 0.004418
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= 0.524112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491525 13.375077
2 0.507825 13.818633
3 0.524112 14.261816
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 -459.835083875295425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6706 %
Double Excitation Contribution (+/-): 0.2649 % / 1.0644 %
||T1||/||T2|| : 8.6154
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 | | 0.670906 |
| 3 2 | 1 1 | 23 | | 0.670906 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024511 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4255 %
Double Excitation Contribution (+/-): 0.2853 % / 1.2891 %
||T1||/||T2|| : 7.9066
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 | | -0.682329 |
| 3 2 | 1 1 | 23 | | 0.682329 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.030623 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.030623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7798 %
Double Excitation Contribution (+/-): 0.2148 % / 1.0053 %
||T1||/||T2|| : 8.9976
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 | | 0.662339 |
| 3 2 | 2 1 | 24 | | 0.662339 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.004488 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005633 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005491 |
| 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.004488 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005633 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005491 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | (-) 147 | -0.004723 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.005736 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.009851 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.006531 |
| 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | -0.007914 |
| 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | -0.005936 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | 0.006542 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.005920 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.017953 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008545 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.005031 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.009000 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.005920 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.017953 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.005031 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008545 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.009000 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | (-) 5702 | 0.004723 |
| 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | 0.007914 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | -0.006542 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.005736 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.009851 |
| 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | 0.005936 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.006531 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004876 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.014701 |
| 4 1 2 2 | 10 12 1 1 | 56 58 | (-) 5756 | 0.004547 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.007410 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.007801 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.005006 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.014701 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.007410 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | -0.005279 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.007801 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.006597 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.006133 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.006597 |
| 4 1 2 2 | 1 21 1 1 | 47 67 | (-) 6647 | 0.004547 |
| 4 1 2 2 | 2 23 1 1 | 48 69 | (+) 6848 | -0.005095 |
| 1 1 3 2 | 1 1 1 1 | 58 47 | (-) 4658 | -0.005479 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004876 |
| 1 1 3 2 | 33 23 1 1 | 90 69 | (-) 6890 | -0.005479 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.006974 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | 0.012404 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | -0.012204 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | -0.007284 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.005100 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.008032 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.011950 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.004842 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006613 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | 0.005249 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | -0.010635 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | 0.006816 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.006549 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.004737 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004620 |
| 4 1 1 1 | 1 13 1 2 | 1 56 | (-) 13741 | -0.004631 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.005578 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.006876 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.009135 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.007943 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.009686 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | -0.005027 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | -0.005766 |
| 3 1 2 1 | 9 3 1 2 | 31 46 | (-) 13091 | 0.005959 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.008714 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.007960 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | 0.006853 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.006032 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006893 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.011840 |
| 2 1 3 1 | 5 2 1 2 | 50 45 | (-) 13042 | -0.004565 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.006165 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.019130 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.007931 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005956 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.005578 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.009135 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | 0.006853 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | -0.005027 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | -0.005766 |
| 4 2 1 2 | 7 5 1 1 | 7 91 | (-) 16127 | -0.005959 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.006974 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.006032 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006893 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.011840 |
| 3 2 2 2 | 4 4 1 1 | 26 90 | (-) 16078 | -0.004565 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.006165 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.006876 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.011950 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.004842 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006613 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.008714 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.004737 |
| 3 2 2 2 | 23 14 1 1 | 45 100 | (-) 16777 | -0.004631 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.007960 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | 0.012404 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | -0.012204 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | -0.007284 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.005100 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.008032 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.007943 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.009686 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.019130 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.007931 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005956 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | 0.005249 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | -0.010635 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | 0.006816 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.006549 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.198776
Printed all double excitations greater than 0.004418
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= 0.507825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491540 13.375479
2 0.507844 13.819148
Converged root to diff. -0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.851351637355663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6723 %
Double Excitation Contribution (+/-): 0.2645 % / 1.0631 %
||T1||/||T2|| : 8.6208
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 | | 0.670912 |
| 3 2 | 1 1 | 23 | | 0.670912 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024488 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.198668
Printed all double excitations greater than 0.023045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4277 %
Double Excitation Contribution (+/-): 0.2848 % / 1.2874 %
||T1||/||T2|| : 7.9122
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 | | -0.682342 |
| 3 2 | 1 1 | 23 | | 0.682342 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.030598 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.030598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198421
Printed all double excitations greater than 0.025078
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.491540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491529 13.375172
Converged root to diff. 0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.867667445822576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6723 %
Double Excitation Contribution (+/-): 0.2645 % / 1.0631 %
||T1||/||T2|| : 8.6208
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 | | 0.670912 |
| 3 2 | 1 1 | 23 | | 0.670912 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024488 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.198668
Printed all double excitations greater than 0.023045
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.1048825613
Total MP2 energy: -460.3302075156
Total CC2 energy: -460.3309547354
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4336851 | 11.80117 | 95182.866 | 96.91 |
| ^1A1 | 2 | 0.5091773 | 13.85542 | 111751.508 | 97.32 |
| ^1A1 | 3 | 0.5526972 | 15.03966 | 121303.012 | 96.38 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3321099 | 9.03717 | 72889.698 | 99.38 |
| ^3A1 | 2 | 0.4750372 | 12.92642 | 104258.615 | 99.29 |
| ^3A1 | 3 | 0.4953517 | 13.47921 | 108717.139 | 99.13 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2699725 | 7.34633 | 59252.113 | 96.39 |
| ^1B1 | 2 | 0.4280074 | 11.64667 | 93936.760 | 96.42 |
| ^1B1 | 3 | 0.4736165 | 12.88776 | 103946.810 | 96.64 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2477830 | 6.74252 | 54382.081 | 99.04 |
| ^3B1 | 2 | 0.4079284 | 11.10030 | 89529.943 | 99.00 |
| ^3B1 | 3 | 0.4646271 | 12.64315 | 101973.865 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2699725 | 7.34633 | 59252.113 | 96.39 |
| ^1B2 | 2 | 0.4280074 | 11.64667 | 93936.760 | 96.42 |
| ^1B2 | 3 | 0.4736165 | 12.88776 | 103946.810 | 96.64 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2477830 | 6.74252 | 54382.081 | 99.04 |
| ^3B2 | 2 | 0.4079284 | 11.10030 | 89529.943 | 99.00 |
| ^3B2 | 3 | 0.4646271 | 12.64315 | 101973.865 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5091773 | 13.85542 | 111751.488 | 96.83 |
| ^1A2 | 2 | 0.5119813 | 13.93172 | 112366.903 | 96.98 |
| ^1A2 | 3 | 0.5515362 | 15.00806 | 121048.203 | 97.16 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4953512 | 13.47919 | 108717.020 | 99.13 |
| ^3A2 | 2 | 0.5132672 | 13.96671 | 112649.126 | 99.00 |
| ^3A2 | 3 | 0.5285249 | 14.38189 | 115997.814 | 99.25 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8972696835
2 ^1A1 -459.8217773960
3 ^1A1 -459.7782575391
1 ^3A1 -459.9988448323
2 ^3A1 -459.8559175274
3 ^3A1 -459.8356029993
1 ^1B1 -460.0609822435
2 ^1B1 -459.9029473593
3 ^1B1 -459.8573382171
1 ^3B1 -460.0831717412
2 ^3B1 -459.9230262983
3 ^3B1 -459.8663276171
1 ^1B2 -460.0609822435
2 ^1B2 -459.9029473593
3 ^1B2 -459.8573382171
1 ^3B2 -460.0831717412
2 ^3B2 -459.9230262983
3 ^3B2 -459.8663276171
1 ^1A2 -459.8217774841
2 ^1A2 -459.8189734504
3 ^1A2 -459.7794185375
1 ^3A2 -459.8356035382
2 ^3A2 -459.8176875463
3 ^3A2 -459.8024298030
Total SCF energy: -460.1048825613
Total RSTAR energy: -460.3309547354
Total CCSD energy: -460.3490250507
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4306179 | 11.71771 | 94509.704 | 95.45 |
| ^1A1 | 2 | 0.5057830 | 13.76306 | 111006.536 | 96.29 |
| ^1A1 | 3 | 0.5496791 | 14.95753 | 120640.615 | 95.98 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3293114 | 8.96102 | 72275.503 | 99.15 |
| ^3A1 | 2 | 0.4731118 | 12.87403 | 103836.047 | 99.10 |
| ^3A1 | 3 | 0.4928121 | 13.41010 | 108159.763 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2659574 | 7.23707 | 58370.910 | 94.51 |
| ^1B1 | 2 | 0.4256219 | 11.58176 | 93413.214 | 95.33 |
| ^1B1 | 3 | 0.4718218 | 12.83892 | 103552.905 | 95.76 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2452034 | 6.67233 | 53815.936 | 98.68 |
| ^3B1 | 2 | 0.4060811 | 11.05003 | 89124.495 | 98.80 |
| ^3B1 | 3 | 0.4632802 | 12.60649 | 101678.239 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2659574 | 7.23707 | 58370.910 | 94.51 |
| ^1B2 | 2 | 0.4256219 | 11.58176 | 93413.214 | 95.33 |
| ^1B2 | 3 | 0.4718218 | 12.83892 | 103552.905 | 95.76 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2452034 | 6.67233 | 53815.936 | 98.68 |
| ^3B2 | 2 | 0.4060811 | 11.05003 | 89124.495 | 98.80 |
| ^3B2 | 3 | 0.4632802 | 12.60649 | 101678.239 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5057835 | 13.76307 | 111006.635 | 95.69 |
| ^1A2 | 2 | 0.5084176 | 13.83475 | 111584.759 | 95.88 |
| ^1A2 | 3 | 0.5459847 | 14.85700 | 119829.794 | 95.81 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4928106 | 13.41006 | 108159.423 | 98.91 |
| ^3A2 | 2 | 0.5092535 | 13.85749 | 111768.232 | 98.72 |
| ^3A2 | 3 | 0.5247437 | 14.27900 | 115167.919 | 98.98 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9184071490
2 ^1A1 -459.8432420522
3 ^1A1 -459.7993459582
1 ^3A1 -460.0197136268
2 ^3A1 -459.8759132052
3 ^3A1 -459.8562129065
1 ^1B1 -460.0830676125
2 ^1B1 -459.9234031268
3 ^1B1 -459.8772032936
1 ^3B1 -460.1038216009
2 ^3B1 -459.9429439688
3 ^3B1 -459.8857449003
1 ^1B2 -460.0830676125
2 ^1B2 -459.9234031268
3 ^1B2 -459.8772032936
1 ^3B2 -460.1038216009
2 ^3B2 -459.9429439688
3 ^3B2 -459.8857449003
1 ^1A2 -459.8432416003
2 ^1A2 -459.8406074761
3 ^1A2 -459.8030403295
1 ^3A2 -459.8562144557
2 ^3A2 -459.8397715116
3 ^3A2 -459.8242813965
Total SCF energy: -460.1048825613
Total RSTAR energy: -460.3490250507
Total CC3 energy: -460.3591959906
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4282265 | 11.65264 | 93984.859 | 94.57 |
| ^1A1 | 2 | 0.5040500 | 13.71590 | 110626.179 | 95.57 |
| ^1A1 | 3 | 0.5484629 | 14.92444 | 120373.699 | 95.23 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3294843 | 8.96572 | 72313.434 | 99.00 |
| ^3A1 | 2 | 0.4724540 | 12.85613 | 103691.671 | 98.91 |
| ^3A1 | 3 | 0.4915518 | 13.37581 | 107883.151 | 98.67 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2627596 | 7.15005 | 57669.072 | 93.37 |
| ^1B1 | 2 | 0.4234038 | 11.52140 | 92926.384 | 94.31 |
| ^1B1 | 3 | 0.4696133 | 12.77883 | 103068.195 | 94.80 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2431904 | 6.61755 | 53374.117 | 98.41 |
| ^3B1 | 2 | 0.4047219 | 11.01304 | 88826.192 | 98.51 |
| ^3B1 | 3 | 0.4614508 | 12.55672 | 101276.751 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2627596 | 7.15005 | 57669.072 | 93.37 |
| ^1B2 | 2 | 0.4234038 | 11.52140 | 92926.384 | 94.31 |
| ^1B2 | 3 | 0.4696133 | 12.77883 | 103068.195 | 94.80 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2431904 | 6.61755 | 53374.117 | 98.41 |
| ^3B2 | 2 | 0.4047219 | 11.01304 | 88826.192 | 98.51 |
| ^3B2 | 3 | 0.4614508 | 12.55672 | 101276.751 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5040477 | 13.71584 | 110625.687 | 94.83 |
| ^1A2 | 2 | 0.5066741 | 13.78730 | 111202.120 | 95.01 |
| ^1A2 | 3 | 0.5447562 | 14.82357 | 119560.175 | 95.07 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4915285 | 13.37517 | 107878.045 | 98.67 |
| ^3A2 | 2 | 0.5078444 | 13.81915 | 111458.951 | 98.43 |
| ^3A2 | 3 | 0.5241121 | 14.26182 | 115029.312 | 98.78 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9309694582
2 ^1A1 -459.8551460249
3 ^1A1 -459.8107330589
1 ^3A1 -460.0297117373
2 ^3A1 -459.8867419708
3 ^3A1 -459.8676441825
1 ^1B1 -460.0964363633
2 ^1B1 -459.9357922276
3 ^1B1 -459.8895827372
1 ^3B1 -460.1160056174
2 ^3B1 -459.9544740777
3 ^3B1 -459.8977451545
1 ^1B2 -460.0964363633
2 ^1B2 -459.9357922276
3 ^1B2 -459.8895827372
1 ^3B2 -460.1160056174
2 ^3B2 -459.9544740777
3 ^3B2 -459.8977451545
1 ^1A2 -459.8551482665
2 ^1A2 -459.8525218471
3 ^1A2 -459.8144397455
1 ^3A2 -459.8676674458
2 ^3A2 -459.8513516374
3 ^3A2 -459.8350838753
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 8624.453 2609.695
Date and time (Linux) : Wed Jan 22 19:21:50 2020
Host name : nazare086.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 23 minutes 48 seconds
Total wall time used in DALTON: 43 minutes 31 seconds
Date and time (Linux) : Wed Jan 22 19:21:50 2020
Host name : nazare086.cluster
Reference in New Issue Copy Permalink