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BSE-PES/Data/diatomics/LIH/QZ/lih_lih-13.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Sat Jan 18 07:21:17 2020
Host name : nazare095.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 1.300
*******************************************************************
*********** 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: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
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"
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
----------------------------
3 : 0.00000000 0.00000000 -0.16328518 Isotope 1
1 : 0.00000000 0.00000000 1.13671482 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
---------------
Li 7.016005
H 1.007825
Total mass: 8.023830 amu
Natural abundance: 92.486 %
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
----------------------------------------------------------------------
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 4.0000 120 105
----------------------------------------------------------------------
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
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.1632851768
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1367148232
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 0.687930 0.000000
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 1 0
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.687930
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.417044 0.000000 1.000000 0.000000
IC 0.417044 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1211811.11 MHz ( 40.421667 cm-1)
@ Nuclear repulsion energy : 2.307692307692 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 46 24 24 11
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li s 5
6 Li pz 8
7 Li pz 11
8 Li pz 14
9 Li pz 17
10 Li dxx 18
11 Li dyy 21
12 Li dzz 23
13 Li dxx 24
14 Li dyy 27
15 Li dzz 29
16 Li dxx 30
17 Li dyy 33
18 Li dzz 35
19 Li fxxz 38
20 Li fyyz 43
21 Li fzzz 45
22 Li fxxz 48
23 Li fyyz 53
24 Li fzzz 55
25 Li g500 56
26 Li g500 59
27 Li g500 61
28 Li g500 66
29 Li g500 68
30 Li g500 70
31 H s 71
32 H s 72
33 H s 73
34 H s 74
35 H pz 77
36 H pz 80
37 H pz 83
38 H dxx 84
39 H dyy 87
40 H dzz 89
41 H dxx 90
42 H dyy 93
43 H dzz 95
44 H fxxz 98
45 H fyyz 103
46 H fzzz 105
Symmetry B1 ( 2)
47 Li px 6
48 Li px 9
49 Li px 12
50 Li px 15
51 Li dxz 20
52 Li dxz 26
53 Li dxz 32
54 Li fxxx 36
55 Li fxyy 39
56 Li fxzz 41
57 Li fxxx 46
58 Li fxyy 49
59 Li fxzz 51
60 Li g500 58
61 Li g500 63
62 Li g500 65
63 H px 75
64 H px 78
65 H px 81
66 H dxz 86
67 H dxz 92
68 H fxxx 96
69 H fxyy 99
70 H fxzz 101
Symmetry B2 ( 3)
71 Li py 7
72 Li py 10
73 Li py 13
74 Li py 16
75 Li dyz 22
76 Li dyz 28
77 Li dyz 34
78 Li fxxy 37
79 Li fyyy 42
80 Li fyzz 44
81 Li fxxy 47
82 Li fyyy 52
83 Li fyzz 54
84 Li g500 60
85 Li g500 67
86 Li g500 69
87 H py 76
88 H py 79
89 H py 82
90 H dyz 88
91 H dyz 94
92 H fxxy 97
93 H fyyy 102
94 H fyzz 104
Symmetry A2 ( 4)
95 Li dxy 19
96 Li dxy 25
97 Li dxy 31
98 Li fxyz 40
99 Li fxyz 50
100 Li g500 57
101 Li g500 62
102 Li g500 64
103 H dxy 85
104 H dxy 91
105 H fxyz 100
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.64685929 1.64415222 5.48430147
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% )
HERMIT - Megabytes written: 40.878
Time used in TWOINT is 1.94 seconds
Total CPU time used in HERMIT: 2.18 seconds
Total wall time used in HERMIT: 0.56 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 4 1 1 0
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
-2.584574 -0.495387 -0.153253 -0.070786
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Sat Jan 18 07:21:18 2020
Host name : nazare095.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ 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 105 | 46 24 24 11
@ Number of basis functions 105 | 46 24 24 11
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.85 seconds
WALL time used in FORMSUP is 0.27 seconds
@ 1 -7.52942252778 1.53D+00 -7.53D+00 2 0 0 0
Virial theorem: -V/T = 1.825639
@ MULPOP Li 0.56; H -0.56;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.59623800509 2.54D-01 -6.68D-02 2 0 0 0
Virial theorem: -V/T = 1.873264
@ MULPOP Li 0.13; H -0.13;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.60440179274 7.65D-02 -8.16D-03 2 0 0 0
Virial theorem: -V/T = 1.878335
@ MULPOP Li 0.12; H -0.12;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.60659225924 3.30D-02 -2.19D-03 2 0 0 0
Virial theorem: -V/T = 1.879843
@ MULPOP Li 0.17; H -0.17;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.60733057129 7.81D-03 -7.38D-04 2 0 0 0
Virial theorem: -V/T = 1.880480
@ MULPOP Li 0.21; H -0.21;
-----------------------------------------------------------------------------
@ 6 -7.60738628080 1.40D-03 -5.57D-05 2 0 0 0
Virial theorem: -V/T = 1.880523
@ MULPOP Li 0.21; H -0.21;
-----------------------------------------------------------------------------
@ 7 -7.60738797845 1.96D-04 -1.70D-06 2 0 0 0
Virial theorem: -V/T = 1.880555
@ MULPOP Li 0.21; H -0.21;
-----------------------------------------------------------------------------
@ 8 -7.60738799223 2.75D-05 -1.38D-08 2 0 0 0
Virial theorem: -V/T = 1.880552
@ MULPOP Li 0.21; H -0.21;
-----------------------------------------------------------------------------
@ 9 -7.60738799248 3.08D-06 -2.41D-10 2 0 0 0
Virial theorem: -V/T = 1.880553
@ MULPOP Li 0.21; H -0.21;
-----------------------------------------------------------------------------
@ 10 -7.60738799248 6.62D-07 -3.57D-12 2 0 0 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -7.607387992480 6.62D-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 : 4
Orbital occupations : 2 0 0 0
Sym Hartree-Fock orbital energies
1 A1 -2.55607978 -0.29880924 -0.00028614 0.04901094 0.05613513
0.14715186 0.17186590 0.17969759 0.18301856 0.35660244
0.39401531 0.44775268 0.46092431 0.46371835 0.50839534
0.69049056 0.80673265 0.93413025 0.99877704 1.03102557
1.17536030 1.23654751
2 B1 0.03097868 0.10113384 0.17760876 0.26749789 0.45335684
0.49585914 0.50555435 0.59870874 0.97481365 1.15868225
1.24014854 1.25314868 1.27811969 1.35515649 1.80766861
2.01243728 2.89255631 3.61230907 4.55695592 5.63383202
3 B2 0.03097868 0.10113384 0.17760876 0.26749789 0.45335684
0.49585914 0.50555435 0.59870874 0.97481365 1.15868225
1.24014854 1.25314868 1.27811969 1.35515649 1.80766861
2.01243728 2.89255631 3.61230907 4.55695592 5.63383202
4 A2 0.17186590 0.46092431 0.50839534 0.99877704 1.23654751
1.25335678 1.32229144 1.96568427 3.16503368 6.31966213
8.88365758
E(LUMO) : -0.00028614 au (symmetry 1)
- E(HOMO) : -0.29880924 au (symmetry 1)
------------------------------------------
gap : 0.29852310 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.469 0.422
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.607387992480
@ Nuclear repulsion: 2.307692307692
@ Electronic energy: -9.915080300172
@ Final gradient norm: 0.000000661793
Date and time (Linux) : Sat Jan 18 07:21:18 2020
Host name : nazare095.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 18Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.9911 0.0315 -0.0033 -0.0064 0.0324 -0.0541 -0.0000
2 Li :s 0.0076 0.4671 0.0359 0.0403 -0.0303 0.0105 -0.0000
3 Li :s 0.0845 -0.0252 13.3167 -11.5035 42.6964 48.0274 -0.0000
4 Li :s 0.1156 0.4127 -20.9509 33.3548 -65.2852 -85.9482 0.0000
5 Li :s -0.0037 0.0138 2.6709 -3.8485 5.8501 5.2641 -0.0000
6 Li :pz 0.0288 0.1898 -0.0644 0.0380 0.0542 0.0006 -0.0000
7 Li :pz 0.0094 0.0317 -0.2406 2.5630 0.3435 -6.3987 0.0000
8 Li :pz -0.0004 0.0556 0.2401 1.6071 2.0024 -0.6902 -0.0000
9 Li :pz -0.0000 0.0024 -0.5551 -1.4061 -1.0508 0.5662 0.0000
10 Li :dxx -0.0080 -0.0061 0.0000 -0.0523 -0.0032 0.1069 0.4113
11 Li :dyy -0.0080 -0.0061 0.0000 -0.0523 -0.0032 0.1069 -0.4113
12 Li :dzz -0.0001 0.0009 -0.0791 -0.0024 -0.2800 -0.4187 0.0000
13 Li :dxx -0.0296 0.0028 0.3537 -0.3999 0.7987 3.0631 -1.8412
14 Li :dyy -0.0296 0.0028 0.3537 -0.3999 0.7987 3.0631 1.8412
15 Li :dzz -0.0282 0.0063 0.4919 -0.2653 1.6149 2.6053 -0.0000
16 Li :dxx -0.0176 -0.0316 2.3596 -3.7009 7.4092 10.1131 0.9105
17 Li :dyy -0.0176 -0.0316 2.3596 -3.7009 7.4092 10.1131 -0.9105
18 Li :dzz -0.0186 -0.0301 2.5783 -3.3054 7.8341 11.7376 -0.0000
19 Li :fxxz -0.0008 0.0106 0.0480 -0.0703 0.1143 0.5039 0.0140
20 Li :fyyz -0.0008 0.0106 0.0480 -0.0703 0.1143 0.5039 -0.0140
21 Li :fzzz -0.0002 0.0107 0.0336 -0.0827 0.0788 0.3640 -0.0000
22 Li :fxxz -0.0013 0.0095 0.0962 -0.1110 0.2269 1.1116 -0.0417
23 Li :fyyz -0.0013 0.0095 0.0962 -0.1110 0.2269 1.1116 0.0417
24 Li :fzzz -0.0018 0.0082 0.1317 -0.0534 0.3354 1.2028 -0.0000
25 Li :g500 0.0006 -0.0003 -0.0076 -0.0027 -0.0131 -0.0577 0.1401
26 Li :g500 0.0011 -0.0007 -0.0152 -0.0055 -0.0262 -0.1155 -0.0000
27 Li :g500 0.0008 -0.0015 -0.0241 -0.0020 -0.0829 -0.1120 0.1403
28 Li :g500 0.0006 -0.0003 -0.0076 -0.0027 -0.0131 -0.0577 -0.1401
29 Li :g500 0.0008 -0.0015 -0.0241 -0.0020 -0.0829 -0.1120 -0.1403
30 Li :g500 0.0003 -0.0011 -0.0145 -0.0002 -0.0633 -0.0540 0.0000
31 H :s 0.2840 0.9002 -0.1536 0.1390 0.1770 0.1592 0.0000
32 H :s -0.0740 -0.0219 0.0844 -0.0423 0.1618 0.5260 -0.0000
33 H :s -0.1703 -0.1083 0.5377 -1.2563 1.0012 7.1083 -0.0000
34 H :s -0.0632 -0.0516 -3.2297 -5.7404 -10.3381 -14.6994 0.0000
35 H :pz -0.0217 0.0010 0.0073 -0.0486 -0.0004 0.1270 -0.0000
36 H :pz 0.0459 -0.0163 -0.0273 0.1893 -0.0178 -0.5332 0.0000
37 H :pz 0.0146 0.0007 -0.1459 0.2282 -0.3554 -1.0886 0.0000
41 H :dxx -0.0038 -0.0006 0.0130 0.0005 0.0286 0.0630 -0.0009
42 H :dyy -0.0038 -0.0006 0.0130 0.0005 0.0286 0.0630 0.0009
43 H :dzz -0.0092 -0.0018 0.0145 -0.0147 0.0313 0.0773 -0.0000
44 H :fxxz -0.0041 0.0006 0.0019 -0.0175 -0.0003 0.0436 -0.0002
45 H :fyyz -0.0041 0.0006 0.0019 -0.0175 -0.0003 0.0436 0.0002
46 H :fzzz -0.0046 0.0006 0.0021 -0.0171 -0.0004 0.0451 -0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0821 0.0629 0.1640 0.1233 0.1430
2 Li :s 0.2733 0.1665 0.4771 0.3278 0.0959
3 Li :s 69.4525 -23.7459-101.6369 29.2575 15.2275
4 Li :s -99.9489 -5.3724 152.0501 18.8229 -36.8807
5 Li :s 6.0575 1.3335 -6.2847 -1.6828 2.2019
6 Li :pz -0.1101 0.0660 0.0394 0.1411 0.0275
7 Li :pz 1.6993 -3.6616 12.4987 3.8817 7.1180
8 Li :pz 2.8056 -5.1968 -2.5437 5.0655 -0.4641
9 Li :pz -0.7600 1.2341 0.1646 -0.7694 -0.1029
10 Li :dxx 0.0815 0.0987 -0.7433 -0.0027 0.2466
11 Li :dyy 0.0815 0.0987 -0.7433 -0.0027 0.2466
12 Li :dzz -0.4659 0.7035 2.0980 -2.7079 0.7220
13 Li :dxx 0.3262 -1.3255 -5.3996 1.1724 -4.8212
14 Li :dyy 0.3262 -1.3255 -5.3996 1.1724 -4.8212
15 Li :dzz 2.7326 -2.7616 -10.4908 10.1402 -2.2596
16 Li :dxx 12.0710 0.2974 -20.1896 -1.3939 4.4914
17 Li :dyy 12.0710 0.2974 -20.1896 -1.3939 4.4914
18 Li :dzz 12.1762 -2.1142 -22.7098 0.1974 2.3457
19 Li :fxxz 0.0876 -0.1819 -1.2326 0.2116 -0.5963
20 Li :fyyz 0.0876 -0.1819 -1.2326 0.2116 -0.5963
21 Li :fzzz 0.0649 -0.0105 -0.7931 -0.1120 -0.2866
22 Li :fxxz 0.1456 -0.6296 -3.1547 1.5976 -1.6127
23 Li :fyyz 0.1456 -0.6296 -3.1547 1.5976 -1.6127
24 Li :fzzz 0.3308 -0.9153 -3.5145 1.7231 -1.7836
25 Li :g500 0.0245 0.0512 -0.0293 0.0248 0.1869
26 Li :g500 0.0490 0.1025 -0.0585 0.0496 0.3739
27 Li :g500 -0.1144 0.1937 0.4207 -0.6803 0.2369
28 Li :g500 0.0245 0.0512 -0.0293 0.0248 0.1869
29 Li :g500 -0.1144 0.1937 0.4207 -0.6803 0.2369
30 Li :g500 -0.1255 0.1476 0.4587 -0.7471 0.0797
31 H :s -0.1159 0.2283 0.1841 0.2976 0.3294
32 H :s 0.1918 -0.2569 -1.0062 -0.3933 -0.5277
33 H :s 0.3912 -2.3203 -19.9995 8.8722 -9.8343
34 H :s -15.8164 36.6880 59.9594 -59.5452 25.9142
35 H :pz -0.0202 0.0575 -0.2143 -0.0859 -0.1124
36 H :pz 0.0713 -0.2124 0.9490 0.2887 0.4596
37 H :pz -0.4857 0.1069 2.5874 0.5279 0.4854
41 H :dxx 0.0385 -0.0447 -0.1064 -0.0912 -0.0563
42 H :dyy 0.0385 -0.0447 -0.1064 -0.0912 -0.0563
43 H :dzz 0.0475 -0.0068 -0.1322 -0.1600 -0.0176
44 H :fxxz -0.0087 0.0233 -0.0716 -0.0343 -0.0360
45 H :fyyz -0.0087 0.0233 -0.0716 -0.0343 -0.0360
46 H :fzzz -0.0092 0.0207 -0.0753 -0.0283 -0.0417
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0184 -0.0801 -0.0248 -0.0984 -0.0143 0.0000 0.0103
2 Li :px -0.9159 -2.0222 -1.7960 4.6906 1.2872 0.0000 -3.7067
3 Li :px -0.6610 -2.3901 -0.4964 3.3504 0.2269 -0.0000 -0.1792
4 Li :px 1.2970 1.3647 0.1485 -1.0649 -0.0435 0.0000 0.0200
5 Li :dxz -0.3338 -0.4390 -1.2377 1.3822 1.9237 -0.0000 -1.8005
6 Li :dxz 0.5880 0.0733 4.0788 -0.9437 -8.0132 0.0000 4.8343
7 Li :dxz -0.1992 0.2469 -1.8240 0.0508 1.6081 0.0000 -0.9243
8 Li :fxxx 0.0581 0.1133 0.1092 -0.3122 0.0040 0.0830 0.3429
9 Li :fxyy 0.0581 0.1133 0.1092 -0.3122 0.0040 -0.2490 0.3429
10 Li :fxzz -0.0451 -0.0991 -0.0893 0.2818 -0.0760 -0.0000 -0.3565
11 Li :fxxx 0.1280 0.2844 0.1612 -0.7743 -0.2718 -0.2636 0.1280
12 Li :fxyy 0.1280 0.2844 0.1612 -0.7743 -0.2718 0.7909 0.1280
13 Li :fxzz 0.1355 0.2895 0.2560 -0.8313 0.3722 0.0000 1.0510
14 Li :g500 -0.0559 -0.0254 -0.3270 0.1328 0.6597 0.0074 -0.3434
15 Li :g500 -0.0559 -0.0254 -0.3270 0.1328 0.6597 -0.0221 -0.3434
16 Li :g500 -0.0769 -0.0696 -0.3635 0.2535 0.6690 -0.0000 -0.4549
17 H :px 0.0136 0.0165 0.0119 -0.0454 -0.3345 0.0000 -0.3399
18 H :px -0.0432 -0.0681 -0.0499 0.1287 1.2480 -0.0000 1.3313
19 H :px 0.5590 1.1387 0.8847 -3.1227 -1.1922 0.0000 1.3359
20 H :dxz 0.0018 0.0052 0.0010 -0.0110 0.0018 0.0000 0.0016
21 H :dxz -0.0231 -0.0498 -0.0266 0.1342 0.0141 -0.0000 -0.0678
22 H :fxxx 0.0048 0.0072 0.0046 -0.0163 -0.1210 -0.0017 -0.1261
23 H :fxyy 0.0048 0.0072 0.0046 -0.0163 -0.1210 0.0052 -0.1261
24 H :fxzz 0.0055 0.0081 0.0058 -0.0194 -0.1256 0.0000 -0.1241
Orbital 8 9 10
1 Li :px 0.3339 -0.0677 -0.2607
2 Li :px 13.9644 7.7132 27.9809
3 Li :px 3.1738 0.4578 2.3625
4 Li :px -0.7680 -0.0779 -0.4939
5 Li :dxz 3.1536 4.7779 6.1790
6 Li :dxz -2.6519 -13.0374 -3.0413
7 Li :dxz 0.1628 1.5224 0.0591
8 Li :fxxx -0.7055 -0.4174 -1.6486
9 Li :fxyy -0.7055 -0.4174 -1.6486
10 Li :fxzz 0.6245 0.1958 1.4508
11 Li :fxxx -1.7021 -0.6887 -2.5513
12 Li :fxyy -1.7021 -0.6887 -2.5513
13 Li :fxzz -1.7831 -0.6447 -2.8703
14 Li :g500 0.3259 1.2717 0.3383
15 Li :g500 0.3259 1.2717 0.3383
16 Li :g500 0.6055 1.4503 1.1584
17 H :px -0.0934 -0.2539 0.2142
18 H :px 0.3519 1.0034 -0.9454
19 H :px -6.9762 -4.2055 -14.1970
20 H :dxz -0.0254 -0.0039 -0.0318
21 H :dxz 0.2751 0.0791 0.5182
22 H :fxxx -0.0382 -0.0937 0.0775
23 H :fxyy -0.0382 -0.0937 0.0775
24 H :fxzz -0.0441 -0.0971 0.0596
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0184 -0.0801 -0.0248 -0.0984 -0.0143 0.0000 0.0103
2 Li :py -0.9159 -2.0222 -1.7960 4.6906 1.2872 0.0000 -3.7067
3 Li :py -0.6610 -2.3901 -0.4964 3.3504 0.2269 -0.0000 -0.1792
4 Li :py 1.2970 1.3647 0.1485 -1.0649 -0.0435 0.0000 0.0200
5 Li :dyz -0.3338 -0.4390 -1.2377 1.3822 1.9237 -0.0000 -1.8005
6 Li :dyz 0.5880 0.0733 4.0788 -0.9437 -8.0132 -0.0000 4.8343
7 Li :dyz -0.1992 0.2469 -1.8240 0.0508 1.6081 0.0000 -0.9243
8 Li :fxxy 0.0581 0.1133 0.1092 -0.3122 0.0040 -0.2490 0.3429
9 Li :fyyy 0.0581 0.1133 0.1092 -0.3122 0.0040 0.0830 0.3429
10 Li :fyzz -0.0451 -0.0991 -0.0893 0.2818 -0.0760 -0.0000 -0.3565
11 Li :fxxy 0.1280 0.2844 0.1612 -0.7743 -0.2718 0.7909 0.1280
12 Li :fyyy 0.1280 0.2844 0.1612 -0.7743 -0.2718 -0.2636 0.1280
13 Li :fyzz 0.1355 0.2895 0.2560 -0.8313 0.3722 -0.0000 1.0510
14 Li :g500 -0.0559 -0.0254 -0.3270 0.1328 0.6597 -0.0221 -0.3434
15 Li :g500 -0.0559 -0.0254 -0.3270 0.1328 0.6597 0.0074 -0.3434
16 Li :g500 -0.0769 -0.0696 -0.3635 0.2535 0.6690 0.0000 -0.4549
17 H :py 0.0136 0.0165 0.0119 -0.0454 -0.3345 0.0000 -0.3399
18 H :py -0.0432 -0.0681 -0.0499 0.1287 1.2480 -0.0000 1.3313
19 H :py 0.5590 1.1387 0.8847 -3.1227 -1.1922 -0.0000 1.3359
20 H :dyz 0.0018 0.0052 0.0010 -0.0110 0.0018 -0.0000 0.0016
21 H :dyz -0.0231 -0.0498 -0.0266 0.1342 0.0141 0.0000 -0.0678
22 H :fxxy 0.0048 0.0072 0.0046 -0.0163 -0.1210 0.0052 -0.1261
23 H :fyyy 0.0048 0.0072 0.0046 -0.0163 -0.1210 -0.0017 -0.1261
24 H :fyzz 0.0055 0.0081 0.0058 -0.0194 -0.1256 0.0000 -0.1241
Orbital 8 9 10
1 Li :py 0.3339 -0.0677 -0.2607
2 Li :py 13.9644 7.7132 27.9809
3 Li :py 3.1738 0.4578 2.3625
4 Li :py -0.7680 -0.0779 -0.4939
5 Li :dyz 3.1536 4.7779 6.1790
6 Li :dyz -2.6519 -13.0374 -3.0413
7 Li :dyz 0.1628 1.5224 0.0591
8 Li :fxxy -0.7055 -0.4174 -1.6486
9 Li :fyyy -0.7055 -0.4174 -1.6486
10 Li :fyzz 0.6245 0.1958 1.4508
11 Li :fxxy -1.7021 -0.6887 -2.5513
12 Li :fyyy -1.7021 -0.6887 -2.5513
13 Li :fyzz -1.7831 -0.6447 -2.8703
14 Li :g500 0.3259 1.2717 0.3383
15 Li :g500 0.3259 1.2717 0.3383
16 Li :g500 0.6055 1.4503 1.1584
17 H :py -0.0934 -0.2539 0.2142
18 H :py 0.3519 1.0034 -0.9454
19 H :py -6.9762 -4.2055 -14.1970
20 H :dyz -0.0254 -0.0039 -0.0318
21 H :dyz 0.2751 0.0791 0.5182
22 H :fxxy -0.0382 -0.0937 0.0775
23 H :fyyy -0.0382 -0.0937 0.0775
24 H :fyzz -0.0441 -0.0971 0.0596
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy 0.8226 -1.5821 -0.9962 3.0554 0.1394 0.0000 0.4130
2 Li :dxy -3.6824 7.5470 4.3241 -11.5223 0.2775 0.0000 -0.5493
3 Li :dxy 1.8211 -1.5898 -0.8666 1.4412 -0.0204 0.0000 0.0713
4 Li :fxyz 0.0281 0.2540 -0.4550 -0.2006 0.1262 0.0000 1.7639
5 Li :fxyz -0.0834 -0.7190 1.1371 0.1038 0.0161 -0.0000 -1.0782
6 Li :g500 0.2801 -0.5780 -0.3087 1.0805 -0.1502 0.2887 0.0349
7 Li :g500 0.2801 -0.5780 -0.3087 1.0805 -0.1502 -0.2887 0.0349
8 Li :g500 0.2806 -0.5435 -0.3717 1.0623 0.6554 -0.0000 0.0852
9 H :dxy 0.0006 0.0096 -0.0136 -0.0038 0.0339 0.0000 0.0399
10 H :dxy -0.0017 -0.0662 0.1073 0.0538 -0.2453 0.0000 -0.2781
Orbital 8 9 10
1 Li :dxy -0.7803 -1.0364 0.0384
2 Li :dxy 10.0633 -1.3956 2.2252
3 Li :dxy -0.9701 0.1082 -0.2085
4 Li :fxyz 0.0262 -1.1890 0.0653
5 Li :fxyz -0.0067 0.5021 -0.0547
6 Li :g500 -1.1134 0.2265 -0.2464
7 Li :g500 -1.1134 0.2265 -0.2464
8 Li :g500 -1.1124 -0.0676 -0.3138
9 H :dxy 0.0112 -0.1627 -0.1142
10 H :dxy -0.1007 1.9327 -0.1139
11 H :fxyz 0.0151 -0.0260 1.0524
Total CPU time used in SIRIUS : 1.57 seconds
Total wall time used in SIRIUS : 0.45 seconds
Date and time (Linux) : Sat Jan 18 07:21:18 2020
Host name : nazare095.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 88
Number of t2 amplitudes : 6521
Total number of amplitudes in ccsd : 6609
Iter. 1: Coupled cluster MP2 energy : -7.6750210512131076
Iter. 1: Coupled cluster CC2 energy : -7.6750159066238721
Iter. 2: Coupled cluster CC2 energy : -7.6751840664702220
Iter. 3: Coupled cluster CC2 energy : -7.6751914269798078
Iter. 4: Coupled cluster CC2 energy : -7.6751856770330837
Iter. 5: Coupled cluster CC2 energy : -7.6751874476202540
Iter. 6: Coupled cluster CC2 energy : -7.6751878116234682
Iter. 7: Coupled cluster CC2 energy : -7.6751876649325004
Iter. 8: Coupled cluster CC2 energy : -7.6751876760843656
Iter. 9: Coupled cluster CC2 energy : -7.6751876788125681
CC2 energy converged to within 0.10D-07 is -7.675187678813
Final 2-norm of the CC vector function: 4.40948535D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.6073879925
Total MP2 energy: -7.6750210512
Total CC2 energy: -7.6751876788
+--------------------------------------------+
! 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: 6609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1125346052 3.0622223790
2 0.2201270831 5.9899626319
3 0.2294663510 6.2440970399
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.562653073611759
@@ 1 2 -7.455060595762389
@@ 1 3 -7.445721327828601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7905 %
Double Excitation Contribution : 3.2095 %
||T1||/||T2|| : 5.4916
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 | 45 | | 0.788632 |
| 1 1 | 3 2 | 47 | | -0.519692 |
| 1 1 | 6 2 | 50 | | 0.251619 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.055761 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.042359 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.067180 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.059326 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.037665 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.044001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196764
Printed all double excitations greater than 0.035830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1852 %
Double Excitation Contribution : 4.8148 %
||T1||/||T2|| : 4.4463
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 | 45 | | -0.335938 |
| 1 1 | 2 2 | 46 | | 0.757845 |
| 1 1 | 3 2 | 47 | | -0.416537 |
| 1 1 | 6 2 | 50 | | 0.197476 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.092098 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.047161 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.060180 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.078944 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.073193 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.058244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.195126
Printed all double excitations greater than 0.043885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6789 %
Double Excitation Contribution : 4.3211 %
||T1||/||T2|| : 4.7056
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 | 45 | | 0.467410 |
| 1 1 | 2 2 | 46 | | 0.558335 |
| 1 1 | 3 2 | 47 | | 0.580788 |
| 1 1 | 6 2 | 50 | | -0.234121 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.053077 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.053074 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.043917 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.043913 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.069385 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.051947 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.055092 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.042352 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.053159 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.042701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.195631
Printed all double excitations greater than 0.041574
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13130
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0913541252 2.4858721987
2 0.2027835246 5.5180204003
3 0.2249080310 6.1200588435
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.583833553659277
@@ 1 2 -7.472404154177601
@@ 1 3 -7.450279647810561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5316 %
Double Excitation Contribution (+/-): 0.0132 % / 0.4552 %
||T1||/||T2|| : 14.5766
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 | 45 | | 0.750942 |
| 1 1 | 3 2 | 47 | | -0.525641 |
| 1 1 | 6 2 | 50 | | 0.291788 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.016798 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.026103 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.017066 |
| 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | 0.016075 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.020581 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.013906 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.014996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.199531
Printed all double excitations greater than 0.013688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1916 %
Double Excitation Contribution (+/-): 0.0072 % / 0.8013 %
||T1||/||T2|| : 11.0768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.818963 |
| 1 1 | 4 2 | 48 | | 0.335073 |
| 1 1 | 7 2 | 51 | | 0.351961 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.038751 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.019569 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.023647 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.028050 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.024307 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.030235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.199190
Printed all double excitations greater than 0.017983
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7750 %
Double Excitation Contribution (+/-): 0.0098 % / 1.2152 %
||T1||/||T2|| : 8.9795
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 | 45 | | 0.619601 |
| 1 1 | 3 2 | 47 | | 0.690832 |
| 1 1 | 6 2 | 50 | | -0.317890 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.024832 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.049348 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.033599 |
| 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | -0.022207 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.029685 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.026862 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.026554 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.032236 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.022348 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.023575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022136
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1613142198 4.3895832142
2 0.2437641009 6.6331586051
3 0.2967229050 8.0742409719
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.513873458987137
@@ 2 2 -7.431423577950728
@@ 2 3 -7.378464773811334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6140 %
Double Excitation Contribution : 4.3860 %
||T1||/||T2|| : 4.6690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.699043 |
| 2 1 | 2 2 | 26 | | -0.626036 |
| 2 1 | 4 2 | 28 | | -0.224101 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.062857 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.047630 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.065277 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.044796 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.047465 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.052089 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.050375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195565
Printed all double excitations greater than 0.041885
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2160 %
Double Excitation Contribution : 4.7840 %
||T1||/||T2|| : 4.4613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.670298 |
| 2 1 | 2 2 | 26 | | 0.635823 |
| 2 1 | 4 2 | 28 | | 0.304697 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.068628 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.066262 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.074562 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.062026 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.055662 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.047883 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.050548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.195157
Printed all double excitations greater than 0.043745
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4856 %
Double Excitation Contribution : 4.5144 %
||T1||/||T2|| : 4.5990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.956990 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.066883 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.067950 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.043896 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.084764 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.081191 |
| 2 1 1 1 | 12 5 2 2 | 36 49 | 2340 | 0.048067 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.070263 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.044894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195433
Printed all double excitations greater than 0.042494
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1323276104 3.6008174495
2 0.2356750003 6.4130429824
3 0.2882599577 7.8439524606
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.542860068363087
@@ 2 2 -7.439512678492208
@@ 2 3 -7.386927721139520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5154 %
Double Excitation Contribution (+/-): 0.0100 % / 0.4746 %
||T1||/||T2|| : 14.3305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.578614 |
| 2 1 | 2 2 | 26 | | 0.669177 |
| 2 1 | 3 2 | 27 | | 0.252505 |
| 2 1 | 4 2 | 28 | | 0.347557 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.016435 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.015573 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.020311 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.016916 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.017292 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.017532 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.014041 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.015249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199515
Printed all double excitations greater than 0.013922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8027 %
Double Excitation Contribution (+/-): 0.0087 % / 1.1886 %
||T1||/||T2|| : 9.0841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.800723 |
| 2 1 | 2 2 | 26 | | 0.460916 |
| 2 1 | 4 2 | 28 | | 0.318580 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.037290 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.032261 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.026372 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.041415 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.035137 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.033375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198799
Printed all double excitations greater than 0.021884
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0694 %
Double Excitation Contribution (+/-): 0.0087 % / 0.9219 %
||T1||/||T2|| : 10.3180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 26 | | -0.343696 |
| 2 1 | 3 2 | 27 | | 0.913530 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.019628 |
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.033863 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.025778 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.023091 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.035086 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.026654 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.031615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.199067
Printed all double excitations greater than 0.019293
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1613142198 4.3895832142
2 0.2437641009 6.6331586051
3 0.2967229050 8.0742409719
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.513873458987140
@@ 3 2 -7.431423577950724
@@ 3 3 -7.378464773811312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6140 %
Double Excitation Contribution : 4.3860 %
||T1||/||T2|| : 4.6690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.699043 |
| 3 1 | 2 2 | 26 | | -0.626036 |
| 3 1 | 4 2 | 28 | | -0.224101 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.062857 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.047630 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.065277 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.044796 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.047465 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.052089 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.050375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195565
Printed all double excitations greater than 0.041885
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2160 %
Double Excitation Contribution : 4.7840 %
||T1||/||T2|| : 4.4613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.670298 |
| 3 1 | 2 2 | 26 | | 0.635823 |
| 3 1 | 4 2 | 28 | | 0.304697 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.068628 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.066262 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.074562 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.062026 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.055662 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.047883 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.050548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.195157
Printed all double excitations greater than 0.043745
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4856 %
Double Excitation Contribution : 4.5144 %
||T1||/||T2|| : 4.5990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.956990 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.066883 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.067950 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.043896 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.084764 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.081191 |
| 3 1 1 1 | 12 5 2 2 | 36 49 | 2340 | 0.048067 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.070263 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.044894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195433
Printed all double excitations greater than 0.042494
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1323276104 3.6008174495
2 0.2356750003 6.4130429824
3 0.2882599577 7.8439524606
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.542860068363083
@@ 3 2 -7.439512678492206
@@ 3 3 -7.386927721139509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5154 %
Double Excitation Contribution (+/-): 0.0100 % / 0.4746 %
||T1||/||T2|| : 14.3305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.578614 |
| 3 1 | 2 2 | 26 | | 0.669177 |
| 3 1 | 3 2 | 27 | | 0.252505 |
| 3 1 | 4 2 | 28 | | 0.347557 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.016435 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.015573 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.020311 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.016916 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.017292 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.017532 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.014041 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.015249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199515
Printed all double excitations greater than 0.013922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8027 %
Double Excitation Contribution (+/-): 0.0087 % / 1.1886 %
||T1||/||T2|| : 9.0841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.800723 |
| 3 1 | 2 2 | 26 | | 0.460916 |
| 3 1 | 4 2 | 28 | | 0.318580 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.037290 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.032261 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.026372 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.041415 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.035137 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.033375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198799
Printed all double excitations greater than 0.021884
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0694 %
Double Excitation Contribution (+/-): 0.0087 % / 0.9219 %
||T1||/||T2|| : 10.3180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 26 | | -0.343696 |
| 3 1 | 3 2 | 27 | | 0.913530 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.019628 |
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.033863 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.025778 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.023091 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.035086 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.026654 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.031615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.199067
Printed all double excitations greater than 0.019293
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4262
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2910501771 7.9198781943
2 0.5455418279 14.8449482821
3 0.5710049326 15.5378346061
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.384137501680096
@@ 4 2 -7.129645850894507
@@ 4 3 -7.104182746236967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1732 %
Double Excitation Contribution : 4.8268 %
||T1||/||T2|| : 4.4404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.963731 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.080665 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.065605 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.053485 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.091141 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.064011 |
| 4 1 1 1 | 8 3 1 2 | 8 47 | 3324 | 0.049911 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.066386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.195113
Printed all double excitations greater than 0.043940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7577 %
Double Excitation Contribution : 5.2423 %
||T1||/||T2|| : 4.2515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.843914 |
| 4 1 | 3 2 | 14 | | 0.452280 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.053961 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.062462 |
| 4 1 1 1 | 2 7 1 2 | 2 51 | 3406 | 0.046275 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.066345 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | 0.050914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.194687
Printed all double excitations greater than 0.045792
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2677 %
Double Excitation Contribution : 4.7323 %
||T1||/||T2|| : 4.4868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.473845 |
| 4 1 | 3 2 | 14 | | 0.848845 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | -0.051826 |
| 4 1 1 1 | 2 11 1 2 | 2 55 | 3494 | 0.046147 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | 0.064194 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | 0.056068 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | 0.055669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195210
Printed all double excitations greater than 0.043508
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8502
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2920698296 7.9476243489
2 0.5455588804 14.8454123041
3 0.5701541263 15.5146829893
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.383117849231439
@@ 4 2 -7.129628798400049
@@ 4 3 -7.105033552524982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0418 %
Double Excitation Contribution (+/-): 0.0084 % / 0.9498 %
||T1||/||T2|| : 10.1669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.981897 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.035376 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.030535 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.023936 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.039924 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.032633 |
| 4 1 1 1 | 8 3 1 2 | 8 47 | (-) 3324 | -0.022199 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.033243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199040
Printed all double excitations greater than 0.019577
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1357 %
Double Excitation Contribution (+/-): 0.0093 % / 0.8550 %
||T1||/||T2|| : 10.7099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.819606 |
| 4 1 | 3 2 | 14 | | 0.534212 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.026935 |
| 4 1 1 1 | 2 7 1 2 | 2 51 | (-) 3406 | -0.022171 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.031020 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.021963 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.023700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199134
Printed all double excitations greater than 0.018593
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1621 %
Double Excitation Contribution (+/-): 0.0086 % / 0.8293 %
||T1||/||T2|| : 10.8786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.547185 |
| 4 1 | 3 2 | 14 | | -0.827425 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.019594 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.022987 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.025185 |
| 4 1 1 1 | 2 11 1 2 | 2 55 | (-) 3494 | 0.020749 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.027714 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.022698 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.025558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199160
Printed all double excitations greater than 0.018308
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 88
Number of t2 amplitudes : 6521
Total number of amplitudes in ccsd : 6609
Iter. 1: Coupled cluster RSTAR energy : -7.6751876788125681
Iter. 1: Coupled cluster CCSD energy : -7.6844684041592197
Iter. 2: Coupled cluster CCSD energy : -7.6883896780762520
Iter. 3: Coupled cluster CCSD energy : -7.6883867333546734
Iter. 4: Coupled cluster CCSD energy : -7.6883710142482835
Iter. 5: Coupled cluster CCSD energy : -7.6884204053979222
Iter. 6: Coupled cluster CCSD energy : -7.6884297282576872
Iter. 7: Coupled cluster CCSD energy : -7.6884259022966610
Iter. 8: Coupled cluster CCSD energy : -7.6884269560799847
Iter. 9: Coupled cluster CCSD energy : -7.6884271236114170
Iter. 10: Coupled cluster CCSD energy : -7.6884270763694049
Iter. 11: Coupled cluster CCSD energy : -7.6884270387940354
Iter. 12: Coupled cluster CCSD energy : -7.6884270531681640
Iter. 13: Coupled cluster CCSD energy : -7.6884270731233952
Iter. 14: Coupled cluster CCSD energy : -7.6884270782332127
CCSD energy converged to within 0.10D-07 is -7.688427078233
Final 2-norm of the CC vector function: 3.59326267D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.6073879925
Total RSTAR energy: -7.6751876788
Total CCSD energy: -7.6884270782
+--------------------------------------------+
! 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: 6609
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 0.1057194774 2.8767733171
2 0.2137314119 5.8159275682
3 0.2245982561 6.1116294387
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.582707600867062
@@ 1 2 -7.474695666286400
@@ 1 3 -7.463828822167730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5420 %
Double Excitation Contribution : 8.4580 %
||T1||/||T2|| : 3.2899
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 | 45 | | 0.766465 |
| 1 1 | 3 2 | 47 | | -0.506357 |
| 1 1 | 6 2 | 50 | | 0.245371 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.081619 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.059725 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.115049 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.082072 |
| 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | -0.076826 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.068898 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.074433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.191355
Printed all double excitations greater than 0.058165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2133 %
Double Excitation Contribution : 9.7867 %
||T1||/||T2|| : 3.0361
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 | 45 | | -0.253006 |
| 1 1 | 2 2 | 46 | | 0.797682 |
| 1 1 | 3 2 | 47 | | -0.331896 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.117756 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.068624 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.103957 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.107615 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.100108 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.066364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9305
Printed all single excitations greater than 0.189961
Printed all double excitations greater than 0.062567
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4849 %
Double Excitation Contribution : 8.5151 %
||T1||/||T2|| : 3.2778
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 | 45 | | 0.504209 |
| 1 1 | 2 2 | 46 | | 0.436156 |
| 1 1 | 3 2 | 47 | | 0.613636 |
| 1 1 | 6 2 | 50 | | -0.254682 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.062597 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.059307 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.065985 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.088795 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.060655 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.067518 |
| 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | -0.063849 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.072119 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.065364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.191296
Printed all double excitations greater than 0.058361
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13130
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 0.0905733515 2.4646262658
2 0.1986752015 5.4062272401
3 0.2203911544 5.9971483800
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.597853726770683
@@ 1 2 -7.489751876766371
@@ 1 3 -7.468035923791534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9039 %
Double Excitation Contribution (+/-): 0.0152 % / 1.0809 %
||T1||/||T2|| : 9.4993
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 | 45 | | 0.756758 |
| 1 1 | 3 2 | 47 | | -0.526231 |
| 1 1 | 6 2 | 50 | | 0.287407 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.023251 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035389 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.029135 |
| 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | 0.021940 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033586 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.021113 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.021790 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.022779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.198901
Printed all double excitations greater than 0.020939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0346 %
Double Excitation Contribution (+/-): 0.0064 % / 1.9590 %
||T1||/||T2|| : 7.0625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.829892 |
| 1 1 | 4 2 | 48 | | 0.324309 |
| 1 1 | 7 2 | 51 | | 0.350722 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.053333 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.043295 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.033227 |
| 1 1 1 1 | 6 2 2 2 | 50 46 | (-) 1271 | -0.033263 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.033150 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.045787 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.032152 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.028073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.198025
Printed all double excitations greater than 0.028039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5725 %
Double Excitation Contribution (+/-): 0.0091 % / 2.4184 %
||T1||/||T2|| : 6.3399
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 | 45 | | 0.615294 |
| 1 1 | 3 2 | 47 | | 0.684469 |
| 1 1 | 6 2 | 50 | | -0.322711 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.068232 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035480 |
| 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | -0.041947 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.041979 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.042480 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.038207 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.034761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.197558
Printed all double excitations greater than 0.031161
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
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 0.1532627694 4.1704921039
2 0.2386299678 6.4934517376
3 0.2883975410 7.8476962936
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.535164308808612
@@ 2 2 -7.449797110441061
@@ 2 3 -7.400029537225476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0285 %
Double Excitation Contribution : 9.9715 %
||T1||/||T2|| : 3.0048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.669670 |
| 2 1 | 2 2 | 26 | | -0.613088 |
| 2 1 | 4 2 | 28 | | -0.220370 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.083266 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.067010 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076739 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.069782 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.075254 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.080225 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.064566 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.070189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.189767
Printed all double excitations greater than 0.063155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6462 %
Double Excitation Contribution : 9.3538 %
||T1||/||T2|| : 3.1130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.665067 |
| 2 1 | 2 2 | 26 | | 0.608905 |
| 2 1 | 4 2 | 28 | | 0.296674 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.078451 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.061266 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078367 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.080199 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.085234 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.071137 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062821 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.063691 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.063724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.190417
Printed all double excitations greater than 0.061168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9940 %
Double Excitation Contribution : 10.0060 %
||T1||/||T2|| : 2.9990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.924364 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.106143 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.082707 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.086164 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.107082 |
| 2 1 1 1 | 10 5 2 2 | 34 49 | 2338 | -0.073756 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.113286 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.113988 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.082313 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.065616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.189730
Printed all double excitations greater than 0.063265
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
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 0.1292821841 3.5179471834
2 0.2311952018 6.2911414642
3 0.2811076249 7.6493275850
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.559144894120405
@@ 2 2 -7.457231876413071
@@ 2 3 -7.407319453352131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4717 %
Double Excitation Contribution (+/-): 0.0112 % / 1.5171 %
||T1||/||T2|| : 8.0270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.586207 |
| 2 1 | 2 2 | 26 | | 0.664989 |
| 2 1 | 3 2 | 27 | | 0.247847 |
| 2 1 | 4 2 | 28 | | 0.335265 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.029372 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029260 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.028134 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030007 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.029086 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029554 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.027380 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.028702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198466
Printed all double excitations greater than 0.024725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6136 %
Double Excitation Contribution (+/-): 0.0080 % / 2.3784 %
||T1||/||T2|| : 6.3956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.782941 |
| 2 1 | 2 2 | 26 | | 0.474899 |
| 2 1 | 4 2 | 28 | | 0.326553 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.047839 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.033739 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.040183 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.045892 |
| 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.033916 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.046532 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.050363 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.197599
Printed all double excitations greater than 0.030896
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6250 %
Double Excitation Contribution (+/-): 0.0078 % / 2.3672 %
||T1||/||T2|| : 6.4113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 26 | | -0.319771 |
| 2 1 | 3 2 | 27 | | 0.914253 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.054622 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.035074 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.044044 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.047623 |
| 2 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | 0.035223 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.045547 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.052434 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.033291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197611
Printed all double excitations greater than 0.030822
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
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 0.1532627694 4.1704921039
2 0.2386299678 6.4934517376
3 0.2883975410 7.8476962936
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.535164308808613
@@ 3 2 -7.449797110441055
@@ 3 3 -7.400029537225468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0285 %
Double Excitation Contribution : 9.9715 %
||T1||/||T2|| : 3.0048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.669670 |
| 3 1 | 2 2 | 26 | | -0.613088 |
| 3 1 | 4 2 | 28 | | -0.220370 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.083266 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.067010 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076739 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.069782 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.075254 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.080225 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.064566 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.070189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.189767
Printed all double excitations greater than 0.063155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6462 %
Double Excitation Contribution : 9.3538 %
||T1||/||T2|| : 3.1130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.665067 |
| 3 1 | 2 2 | 26 | | 0.608905 |
| 3 1 | 4 2 | 28 | | 0.296674 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.078451 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.061266 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078367 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.080199 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.085234 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.071137 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062821 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.063691 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.063724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.190417
Printed all double excitations greater than 0.061168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9940 %
Double Excitation Contribution : 10.0060 %
||T1||/||T2|| : 2.9990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.924364 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.106143 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.082707 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.086164 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.107082 |
| 3 1 1 1 | 10 5 2 2 | 34 49 | 2338 | -0.073756 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.113286 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.113988 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.082313 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.065616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.189730
Printed all double excitations greater than 0.063265
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
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 0.1292821841 3.5179471834
2 0.2311952018 6.2911414642
3 0.2811076249 7.6493275850
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.559144894120404
@@ 3 2 -7.457231876413069
@@ 3 3 -7.407319453352127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4717 %
Double Excitation Contribution (+/-): 0.0112 % / 1.5171 %
||T1||/||T2|| : 8.0270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.586207 |
| 3 1 | 2 2 | 26 | | 0.664989 |
| 3 1 | 3 2 | 27 | | 0.247847 |
| 3 1 | 4 2 | 28 | | 0.335265 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.029372 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029260 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.028134 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030007 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.029086 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029554 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.027380 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.028702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198466
Printed all double excitations greater than 0.024725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6136 %
Double Excitation Contribution (+/-): 0.0080 % / 2.3784 %
||T1||/||T2|| : 6.3956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.782941 |
| 3 1 | 2 2 | 26 | | 0.474899 |
| 3 1 | 4 2 | 28 | | 0.326553 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.047839 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.033739 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.040183 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.045892 |
| 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.033916 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.046532 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.050363 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.197599
Printed all double excitations greater than 0.030896
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6250 %
Double Excitation Contribution (+/-): 0.0078 % / 2.3672 %
||T1||/||T2|| : 6.4113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 26 | | -0.319771 |
| 3 1 | 3 2 | 27 | | 0.914253 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.054622 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.035074 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.044044 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.047623 |
| 3 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | 0.035223 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.045547 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.052434 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.033291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197611
Printed all double excitations greater than 0.030822
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4262
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 0.2839548906 7.7268056251
2 0.4845338374 13.1848364124
3 0.5475345313 14.8991724989
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.404472187680300
@@ 4 2 -7.203893240827613
@@ 4 3 -7.140892546953094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0085 %
Double Excitation Contribution : 9.9915 %
||T1||/||T2|| : 3.0014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.936131 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.108951 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.078001 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.087355 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.105473 |
| 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | -0.073630 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.100583 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.107958 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.073873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.189746
Printed all double excitations greater than 0.063219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.8775 %
Double Excitation Contribution : 83.1225 %
||T1||/||T2|| : 0.4506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.102976 |
| 4 1 | 2 2 | 13 | | -0.239792 |
| 4 1 | 3 2 | 14 | | -0.305012 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.263064 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | -0.193638 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.263063 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.370990 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.191509 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.250396 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.191509 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | -0.193637 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.250396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8432
Printed all single excitations greater than 0.082164
Printed all double excitations greater than 0.182343
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.9761 %
Double Excitation Contribution : 22.0239 %
||T1||/||T2|| : 1.8816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.848094 |
| 4 1 | 3 2 | 14 | | 0.209288 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.117786 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.140250 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.140247 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.119671 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.113592 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.100575 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | 0.093940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9287
Printed all single excitations greater than 0.176608
Printed all double excitations greater than 0.093859
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8502
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 0.2840809553 7.7302360215
2 0.5380705192 14.6416436310
3 0.5606911437 15.2571821339
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.404346122930821
@@ 4 2 -7.150356558995867
@@ 4 3 -7.127735934548383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5359 %
Double Excitation Contribution (+/-): 0.0075 % / 2.4566 %
||T1||/||T2|| : 6.2914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.974101 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.056127 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.040081 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.045224 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.053769 |
| 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | 0.038230 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.052179 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.056078 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.031707 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.038191 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.031542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197520
Printed all double excitations greater than 0.031395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6584 %
Double Excitation Contribution (+/-): 0.0091 % / 2.3325 %
||T1||/||T2|| : 6.4580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.817403 |
| 4 1 | 3 2 | 14 | | 0.524439 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.044933 |
| 4 1 1 1 | 2 7 1 2 | 2 51 | (-) 3406 | -0.031611 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.035757 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.043421 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.038970 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.041938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197645
Printed all double excitations greater than 0.030605
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3938 %
Double Excitation Contribution (+/-): 0.0079 % / 2.5983 %
||T1||/||T2|| : 6.1131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.534216 |
| 4 1 | 3 2 | 14 | | -0.824583 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.046911 |
| 4 1 1 1 | 2 11 1 2 | 2 55 | (-) 3494 | 0.033309 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.037682 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.043224 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.043947 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.046850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197377
Printed all double excitations greater than 0.032287
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 88
Number of t2 amplitudes : 6521
Total number of amplitudes in ccsd : 6609
Iter. 1: Coupled cluster RSTAR energy : -7.6884270782332127
Iter. 1: Coupled cluster CC3 energy : -7.6887570424020470
Iter. 2: Coupled cluster CC3 energy : -7.6888216975940749
Iter. 3: Coupled cluster CC3 energy : -7.6888482312887900
Iter. 4: Coupled cluster CC3 energy : -7.6888504852977544
Iter. 5: Coupled cluster CC3 energy : -7.6888484962328256
Iter. 6: Coupled cluster CC3 energy : -7.6888484040346112
Iter. 7: Coupled cluster CC3 energy : -7.6888487726305677
Iter. 8: Coupled cluster CC3 energy : -7.6888488400225228
Iter. 9: Coupled cluster CC3 energy : -7.6888488489537918
CC3 energy converged to within 0.10D-07 is -7.688848848954
Final 2-norm of the CC vector function: 1.16951626D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.6073879925
Total RSTAR energy: -7.6884270782
Total CC3 energy: -7.6888488490
+--------------------------------------------+
! 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: 6609
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= 0.224598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1048741584 2.8537710177
2 0.2128643565 5.7923337887
3 0.2238465499 6.0911744745
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.583974690561173
@@ 1 2 -7.475984492478182
@@ 1 3 -7.465002299011788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0810 %
Double Excitation Contribution : 8.9190 %
||T1||/||T2|| : 3.1956
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 | 45 | | 0.764732 |
| 1 1 | 3 2 | 47 | | -0.504891 |
| 1 1 | 6 2 | 50 | | 0.244658 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.084562 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.061588 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.119328 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.084070 |
| 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | -0.079715 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.070735 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.075844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.190873
Printed all double excitations greater than 0.059729
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8338 %
Double Excitation Contribution : 10.1662 %
||T1||/||T2|| : 2.9726
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 | 45 | | -0.246900 |
| 1 1 | 2 2 | 46 | | 0.799262 |
| 1 1 | 3 2 | 47 | | -0.327108 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.121098 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.070253 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.106088 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.110087 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.101991 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.067750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9299
Printed all single excitations greater than 0.189561
Printed all double excitations greater than 0.063769
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.0912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1619 %
Double Excitation Contribution : 8.8381 %
||T1||/||T2|| : 3.2116
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 | 45 | | 0.506848 |
| 1 1 | 2 2 | 46 | | 0.425807 |
| 1 1 | 3 2 | 47 | | 0.616154 |
| 1 1 | 6 2 | 50 | | -0.255639 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.064842 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.060726 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.067254 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.090721 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.060568 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.069232 |
| 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | -0.066391 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.074153 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.066975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.190957
Printed all double excitations greater than 0.059458
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= 0.223847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104874 2.853774
2 0.212864 5.792336
3 0.223847 6.091177
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -7.465002218887467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0810 %
Double Excitation Contribution : 8.9190 %
||T1||/||T2|| : 3.1956
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 | 45 | | 0.764732 |
| 1 1 | 3 2 | 47 | | -0.504891 |
| 1 1 | 6 2 | 50 | | 0.244658 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.084562 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.061588 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.119328 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.084070 |
| 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | -0.079715 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.070735 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.075844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.190873
Printed all double excitations greater than 0.059729
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8338 %
Double Excitation Contribution : 10.1662 %
||T1||/||T2|| : 2.9726
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 | 45 | | -0.246900 |
| 1 1 | 2 2 | 46 | | 0.799262 |
| 1 1 | 3 2 | 47 | | -0.327109 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.121098 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.070253 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.106087 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.110087 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.101990 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.067750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9299
Printed all single excitations greater than 0.189561
Printed all double excitations greater than 0.063769
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.0912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1619 %
Double Excitation Contribution : 8.8381 %
||T1||/||T2|| : 3.2116
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 | 45 | | 0.506847 |
| 1 1 | 2 2 | 46 | | 0.425808 |
| 1 1 | 3 2 | 47 | | 0.616154 |
| 1 1 | 6 2 | 50 | | -0.255638 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.064842 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.060726 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.067254 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.090721 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.060568 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.069232 |
| 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | -0.066391 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.074153 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.066975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.190957
Printed all double excitations greater than 0.059458
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= 0.212864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104876 2.853815
2 0.212866 5.792374
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.475983024978111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0811 %
Double Excitation Contribution : 8.9189 %
||T1||/||T2|| : 3.1956
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 | 45 | | 0.764732 |
| 1 1 | 3 2 | 47 | | -0.504893 |
| 1 1 | 6 2 | 50 | | 0.244659 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.084562 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.061587 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.119328 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.084070 |
| 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | -0.079715 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.070734 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.075844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.190873
Printed all double excitations greater than 0.059729
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8338 %
Double Excitation Contribution : 10.1662 %
||T1||/||T2|| : 2.9726
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 | 45 | | -0.246902 |
| 1 1 | 2 2 | 46 | | 0.799262 |
| 1 1 | 3 2 | 47 | | -0.327108 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.121098 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.070253 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.106087 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.110087 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.101990 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.067750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9299
Printed all single excitations greater than 0.189561
Printed all double excitations greater than 0.063769
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.104876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104893 2.854292
Converged root to diff. -0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.583955539400852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0884 %
Double Excitation Contribution : 8.9116 %
||T1||/||T2|| : 3.1971
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 | 45 | | 0.764767 |
| 1 1 | 3 2 | 47 | | -0.504900 |
| 1 1 | 6 2 | 50 | | 0.244679 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.084503 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.061552 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.119265 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.084030 |
| 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | -0.079673 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.070716 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.075825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.190880
Printed all double excitations greater than 0.059705
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13130
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= 0.220391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0904694608 2.4617992581
2 0.1981066464 5.3907560697
3 0.2197022410 5.9784020908
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.598379388118731
@@ 1 2 -7.490742202555742
@@ 1 3 -7.469146607986448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8555 %
Double Excitation Contribution (+/-): 0.0159 % / 1.1286 %
||T1||/||T2|| : 9.2939
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 | 45 | | 0.757265 |
| 1 1 | 3 2 | 47 | | -0.526047 |
| 1 1 | 6 2 | 50 | | 0.286898 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.024046 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.036401 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.029883 |
| 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | 0.022490 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034258 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.021476 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.022045 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.023513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9432 %
Double Excitation Contribution (+/-): 0.0068 % / 2.0500 %
||T1||/||T2|| : 6.9007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.830849 |
| 1 1 | 4 2 | 48 | | 0.323068 |
| 1 1 | 7 2 | 51 | | 0.350263 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.055102 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.044911 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.033849 |
| 1 1 1 1 | 6 2 2 2 | 50 46 | (-) 1271 | -0.034475 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.033911 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.046572 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.032816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.197933
Printed all double excitations greater than 0.028683
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4642 %
Double Excitation Contribution (+/-): 0.0096 % / 2.5262 %
||T1||/||T2|| : 6.1996
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 | 45 | | 0.614220 |
| 1 1 | 3 2 | 47 | | 0.684757 |
| 1 1 | 6 2 | 50 | | -0.322417 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.070594 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035990 |
| 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | -0.043389 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.042939 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.043190 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.039099 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.035343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197448
Printed all double excitations greater than 0.031848
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= 0.219702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.090469 2.461799
2 0.198107 5.390757
3 0.219702 5.978402
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -7.469146599355351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8555 %
Double Excitation Contribution (+/-): 0.0159 % / 1.1286 %
||T1||/||T2|| : 9.2939
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 | 45 | | 0.757265 |
| 1 1 | 3 2 | 47 | | -0.526047 |
| 1 1 | 6 2 | 50 | | 0.286898 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.024046 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.036401 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.029883 |
| 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | 0.022490 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034258 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.021476 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.022045 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.023513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9432 %
Double Excitation Contribution (+/-): 0.0068 % / 2.0500 %
||T1||/||T2|| : 6.9007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.830849 |
| 1 1 | 4 2 | 48 | | 0.323068 |
| 1 1 | 7 2 | 51 | | 0.350263 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.055102 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.044911 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.033849 |
| 1 1 1 1 | 6 2 2 2 | 50 46 | (-) 1271 | -0.034475 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.033911 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.046572 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.032816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.197933
Printed all double excitations greater than 0.028683
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4642 %
Double Excitation Contribution (+/-): 0.0096 % / 2.5262 %
||T1||/||T2|| : 6.1996
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 | 45 | | 0.614220 |
| 1 1 | 3 2 | 47 | | 0.684757 |
| 1 1 | 6 2 | 50 | | -0.322417 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.070594 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035990 |
| 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | -0.043389 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.042939 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.043190 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.039099 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.035343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197448
Printed all double excitations greater than 0.031848
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= 0.198107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.090469 2.461782
2 0.198107 5.390770
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.490741675026942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8555 %
Double Excitation Contribution (+/-): 0.0159 % / 1.1286 %
||T1||/||T2|| : 9.2939
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 | 45 | | 0.757265 |
| 1 1 | 3 2 | 47 | | -0.526047 |
| 1 1 | 6 2 | 50 | | 0.286898 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.024046 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.036401 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.029883 |
| 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | 0.022490 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034258 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.021476 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.022045 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.023513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9432 %
Double Excitation Contribution (+/-): 0.0068 % / 2.0500 %
||T1||/||T2|| : 6.9007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.830849 |
| 1 1 | 4 2 | 48 | | 0.323068 |
| 1 1 | 7 2 | 51 | | 0.350263 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.055102 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.044911 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.033849 |
| 1 1 1 1 | 6 2 2 2 | 50 46 | (-) 1271 | -0.034475 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.033911 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.046572 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.032816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.197933
Printed all double excitations greater than 0.028683
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.090469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.090466 2.461701
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.598383003245238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8555 %
Double Excitation Contribution (+/-): 0.0159 % / 1.1286 %
||T1||/||T2|| : 9.2939
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 | 45 | | 0.757265 |
| 1 1 | 3 2 | 47 | | -0.526047 |
| 1 1 | 6 2 | 50 | | 0.286898 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.024046 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.036401 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.029883 |
| 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | 0.022490 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034258 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.021476 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.022045 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.023513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021396
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
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= 0.288398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1523708526 4.1462218121
2 0.2378572208 6.4724242226
3 0.2875835765 7.8255471916
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.536477996366768
@@ 2 2 -7.450991628144346
@@ 2 3 -7.401265272490388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5807 %
Double Excitation Contribution : 10.4193 %
||T1||/||T2|| : 2.9322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.667671 |
| 2 1 | 2 2 | 26 | | -0.611652 |
| 2 1 | 4 2 | 28 | | -0.219901 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.086006 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.069250 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078006 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.071193 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.076330 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.083157 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.066891 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.189294
Printed all double excitations greater than 0.064558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2511 %
Double Excitation Contribution : 9.7489 %
||T1||/||T2|| : 3.0426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.664098 |
| 2 1 | 2 2 | 26 | | 0.607100 |
| 2 1 | 4 2 | 28 | | 0.295870 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.080723 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.062457 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.079614 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.081708 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.086528 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.073867 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.065093 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.064888 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.064641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.190001
Printed all double excitations greater than 0.062447
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6092 %
Double Excitation Contribution : 10.3908 %
||T1||/||T2|| : 2.9366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.922048 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.109685 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.084433 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.089124 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.108782 |
| 2 1 1 1 | 10 5 2 2 | 34 49 | 2338 | -0.076046 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.115348 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.115600 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.083623 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.066274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.189324
Printed all double excitations greater than 0.064470
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= 0.287584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152371 4.146225
2 0.237857 6.472427
3 0.287584 7.825550
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -7.401265166499131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5807 %
Double Excitation Contribution : 10.4193 %
||T1||/||T2|| : 2.9322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.667671 |
| 2 1 | 2 2 | 26 | | -0.611652 |
| 2 1 | 4 2 | 28 | | -0.219901 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.086006 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.069250 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078006 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.071193 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.076330 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.083157 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.066891 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.189294
Printed all double excitations greater than 0.064558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2511 %
Double Excitation Contribution : 9.7489 %
||T1||/||T2|| : 3.0426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.664098 |
| 2 1 | 2 2 | 26 | | 0.607100 |
| 2 1 | 4 2 | 28 | | 0.295870 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.080723 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.062457 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.079614 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.081708 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.086528 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.073867 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.065093 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.064888 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.064641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.190001
Printed all double excitations greater than 0.062447
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6092 %
Double Excitation Contribution : 10.3908 %
||T1||/||T2|| : 2.9366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.922048 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.109685 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.084433 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.089124 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.108782 |
| 2 1 1 1 | 10 5 2 2 | 34 49 | 2338 | -0.076046 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.115348 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.115600 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.083623 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.066274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.189324
Printed all double excitations greater than 0.064470
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= 0.237857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152379 4.146434
2 0.237864 6.472603
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.450985061127991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5807 %
Double Excitation Contribution : 10.4193 %
||T1||/||T2|| : 2.9322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.667675 |
| 2 1 | 2 2 | 26 | | -0.611648 |
| 2 1 | 4 2 | 28 | | -0.219899 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.086007 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.069250 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078006 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.071193 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.076331 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.083156 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.066891 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.189294
Printed all double excitations greater than 0.064558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2511 %
Double Excitation Contribution : 9.7489 %
||T1||/||T2|| : 3.0426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.664093 |
| 2 1 | 2 2 | 26 | | 0.607104 |
| 2 1 | 4 2 | 28 | | 0.295871 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.080723 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.062456 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.079613 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.081707 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.086528 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.073867 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.065093 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.064888 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.064642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.190001
Printed all double excitations greater than 0.062447
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152392 4.146792
Converged root to diff. -0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.536457050741306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5885 %
Double Excitation Contribution : 10.4115 %
||T1||/||T2|| : 2.9334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.667710 |
| 2 1 | 2 2 | 26 | | -0.611674 |
| 2 1 | 4 2 | 28 | | -0.219904 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.085951 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.069209 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077974 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.071171 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.076315 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.083106 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.066854 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.189302
Printed all double excitations greater than 0.064534
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
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= 0.281108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1288904737 3.5072882019
2 0.2304980411 6.2721707564
3 0.2804236164 7.6307147675
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.559958375214304
@@ 2 2 -7.458350807840747
@@ 2 3 -7.408425232550092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3921 %
Double Excitation Contribution (+/-): 0.0116 % / 1.5962 %
||T1||/||T2|| : 7.8226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.586863 |
| 2 1 | 2 2 | 26 | | 0.664421 |
| 2 1 | 3 2 | 27 | | 0.247648 |
| 2 1 | 4 2 | 28 | | 0.334384 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.030557 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029959 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.028838 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030606 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.030345 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.030305 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028086 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.029268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198386
Printed all double excitations greater than 0.025360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5103 %
Double Excitation Contribution (+/-): 0.0085 % / 2.4813 %
||T1||/||T2|| : 6.2582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.781394 |
| 2 1 | 2 2 | 26 | | 0.476341 |
| 2 1 | 4 2 | 28 | | 0.326715 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.049400 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.034441 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.041527 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.046638 |
| 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.034977 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.047432 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.051125 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.035027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197495
Printed all double excitations greater than 0.031558
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5166 %
Double Excitation Contribution (+/-): 0.0083 % / 2.4751 %
||T1||/||T2|| : 6.2664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 26 | | -0.318688 |
| 2 1 | 3 2 | 27 | | 0.914056 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.056579 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.035903 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.045658 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.048495 |
| 2 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | 0.036425 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.046560 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.053302 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.033966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197501
Printed all double excitations greater than 0.031518
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= 0.280424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128890 3.507288
2 0.230498 6.272171
3 0.280424 7.630715
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -7.408425220393546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3921 %
Double Excitation Contribution (+/-): 0.0116 % / 1.5962 %
||T1||/||T2|| : 7.8226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.586863 |
| 2 1 | 2 2 | 26 | | 0.664421 |
| 2 1 | 3 2 | 27 | | 0.247647 |
| 2 1 | 4 2 | 28 | | 0.334384 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.030557 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029959 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.028838 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030606 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.030345 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.030305 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028086 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.029268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198386
Printed all double excitations greater than 0.025360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5103 %
Double Excitation Contribution (+/-): 0.0085 % / 2.4813 %
||T1||/||T2|| : 6.2582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.781394 |
| 2 1 | 2 2 | 26 | | 0.476341 |
| 2 1 | 4 2 | 28 | | 0.326715 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.049400 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.034441 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.041527 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.046638 |
| 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.034977 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.047432 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.051125 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.035027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197495
Printed all double excitations greater than 0.031558
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5166 %
Double Excitation Contribution (+/-): 0.0083 % / 2.4751 %
||T1||/||T2|| : 6.2664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 26 | | -0.318688 |
| 2 1 | 3 2 | 27 | | 0.914056 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.056579 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.035903 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.045658 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.048495 |
| 2 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | 0.036425 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.046560 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.053302 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.033966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197501
Printed all double excitations greater than 0.031518
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= 0.230498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128891 3.507306
2 0.230499 6.272200
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.458349750194538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3921 %
Double Excitation Contribution (+/-): 0.0116 % / 1.5962 %
||T1||/||T2|| : 7.8226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.586863 |
| 2 1 | 2 2 | 26 | | 0.664422 |
| 2 1 | 3 2 | 27 | | 0.247648 |
| 2 1 | 4 2 | 28 | | 0.334384 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.030557 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029959 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.028838 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030606 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.030345 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.030305 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028086 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.029268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198386
Printed all double excitations greater than 0.025360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5103 %
Double Excitation Contribution (+/-): 0.0085 % / 2.4813 %
||T1||/||T2|| : 6.2582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.781395 |
| 2 1 | 2 2 | 26 | | 0.476340 |
| 2 1 | 4 2 | 28 | | 0.326715 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.049400 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.034441 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.041527 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.046638 |
| 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.034977 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.047432 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.051125 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.035027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197495
Printed all double excitations greater than 0.031558
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.128891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128901 3.507567
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.559948143572830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3934 %
Double Excitation Contribution (+/-): 0.0116 % / 1.5950 %
||T1||/||T2|| : 7.8258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.586871 |
| 2 1 | 2 2 | 26 | | 0.664425 |
| 2 1 | 3 2 | 27 | | 0.247637 |
| 2 1 | 4 2 | 28 | | 0.334390 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.030531 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029946 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.028828 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030598 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.030322 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.030288 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028075 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.029262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198387
Printed all double excitations greater than 0.025350
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
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= 0.288398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1523708526 4.1462218121
2 0.2378572208 6.4724242226
3 0.2875835765 7.8255471916
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.536477996366766
@@ 3 2 -7.450991628144345
@@ 3 3 -7.401265272490372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5807 %
Double Excitation Contribution : 10.4193 %
||T1||/||T2|| : 2.9322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.667671 |
| 3 1 | 2 2 | 26 | | -0.611652 |
| 3 1 | 4 2 | 28 | | -0.219901 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.086006 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.069250 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078006 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.071193 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.076330 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.083157 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.066891 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.189294
Printed all double excitations greater than 0.064558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2511 %
Double Excitation Contribution : 9.7489 %
||T1||/||T2|| : 3.0426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.664098 |
| 3 1 | 2 2 | 26 | | 0.607100 |
| 3 1 | 4 2 | 28 | | 0.295870 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.080723 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.062457 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.079614 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.081708 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.086528 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.073867 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.065093 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.064888 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.064641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.190001
Printed all double excitations greater than 0.062447
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6092 %
Double Excitation Contribution : 10.3908 %
||T1||/||T2|| : 2.9366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.922048 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.109685 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.084433 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.089124 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.108782 |
| 3 1 1 1 | 10 5 2 2 | 34 49 | 2338 | -0.076046 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.115348 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.115600 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.083623 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.066274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.189324
Printed all double excitations greater than 0.064470
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= 0.287584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152371 4.146225
2 0.237857 6.472427
3 0.287584 7.825550
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -7.401265166499112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5807 %
Double Excitation Contribution : 10.4193 %
||T1||/||T2|| : 2.9322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.667671 |
| 3 1 | 2 2 | 26 | | -0.611652 |
| 3 1 | 4 2 | 28 | | -0.219901 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.086006 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.069250 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078006 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.071193 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.076330 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.083157 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.066891 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.189294
Printed all double excitations greater than 0.064558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2511 %
Double Excitation Contribution : 9.7489 %
||T1||/||T2|| : 3.0426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.664098 |
| 3 1 | 2 2 | 26 | | 0.607100 |
| 3 1 | 4 2 | 28 | | 0.295870 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.080723 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.062457 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.079614 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.081708 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.086528 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.073867 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.065093 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.064888 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.064641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.190001
Printed all double excitations greater than 0.062447
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6092 %
Double Excitation Contribution : 10.3908 %
||T1||/||T2|| : 2.9366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.922048 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.109685 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.084433 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.089124 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.108782 |
| 3 1 1 1 | 10 5 2 2 | 34 49 | 2338 | -0.076046 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.115348 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.115600 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.083623 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.066274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.189324
Printed all double excitations greater than 0.064470
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= 0.237857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152379 4.146434
2 0.237864 6.472603
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.450985061127987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5807 %
Double Excitation Contribution : 10.4193 %
||T1||/||T2|| : 2.9322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.667675 |
| 3 1 | 2 2 | 26 | | -0.611648 |
| 3 1 | 4 2 | 28 | | -0.219899 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.086007 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.069250 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078006 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.071193 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.076331 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.083156 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.066891 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.189294
Printed all double excitations greater than 0.064558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2511 %
Double Excitation Contribution : 9.7489 %
||T1||/||T2|| : 3.0426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.664093 |
| 3 1 | 2 2 | 26 | | 0.607104 |
| 3 1 | 4 2 | 28 | | 0.295871 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.080723 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.062456 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.079613 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.081707 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.086528 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.073867 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.065093 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.064888 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.064642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.190001
Printed all double excitations greater than 0.062447
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152392 4.146792
Converged root to diff. -0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.536457050741307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5885 %
Double Excitation Contribution : 10.4115 %
||T1||/||T2|| : 2.9334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.667710 |
| 3 1 | 2 2 | 26 | | -0.611674 |
| 3 1 | 4 2 | 28 | | -0.219904 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.085951 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.069209 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077974 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.071171 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.076315 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.083106 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.066854 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.189302
Printed all double excitations greater than 0.064534
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
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= 0.281108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1288904737 3.5072882019
2 0.2304980411 6.2721707564
3 0.2804236164 7.6307147675
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.559958375214304
@@ 3 2 -7.458350807840745
@@ 3 3 -7.408425232550080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3921 %
Double Excitation Contribution (+/-): 0.0116 % / 1.5962 %
||T1||/||T2|| : 7.8226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.586863 |
| 3 1 | 2 2 | 26 | | 0.664421 |
| 3 1 | 3 2 | 27 | | 0.247648 |
| 3 1 | 4 2 | 28 | | 0.334384 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.030557 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029959 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.028838 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030606 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.030345 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.030305 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028086 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.029268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198386
Printed all double excitations greater than 0.025360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5103 %
Double Excitation Contribution (+/-): 0.0085 % / 2.4813 %
||T1||/||T2|| : 6.2582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.781394 |
| 3 1 | 2 2 | 26 | | 0.476341 |
| 3 1 | 4 2 | 28 | | 0.326715 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.049400 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.034441 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.041527 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.046638 |
| 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.034977 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.047432 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.051125 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.035027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197495
Printed all double excitations greater than 0.031558
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5166 %
Double Excitation Contribution (+/-): 0.0083 % / 2.4751 %
||T1||/||T2|| : 6.2664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 26 | | -0.318688 |
| 3 1 | 3 2 | 27 | | 0.914056 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.056579 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.035903 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.045658 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.048495 |
| 3 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | 0.036425 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.046560 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.053302 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.033966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197501
Printed all double excitations greater than 0.031518
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= 0.280424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128890 3.507288
2 0.230498 6.272171
3 0.280424 7.630715
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -7.408425220393533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3921 %
Double Excitation Contribution (+/-): 0.0116 % / 1.5962 %
||T1||/||T2|| : 7.8226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.586863 |
| 3 1 | 2 2 | 26 | | 0.664421 |
| 3 1 | 3 2 | 27 | | 0.247647 |
| 3 1 | 4 2 | 28 | | 0.334384 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.030557 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029959 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.028838 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030606 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.030345 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.030305 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028086 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.029268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198386
Printed all double excitations greater than 0.025360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5103 %
Double Excitation Contribution (+/-): 0.0085 % / 2.4813 %
||T1||/||T2|| : 6.2582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.781394 |
| 3 1 | 2 2 | 26 | | 0.476341 |
| 3 1 | 4 2 | 28 | | 0.326715 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.049400 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.034441 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.041527 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.046638 |
| 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.034977 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.047432 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.051125 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.035027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197495
Printed all double excitations greater than 0.031558
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5166 %
Double Excitation Contribution (+/-): 0.0083 % / 2.4751 %
||T1||/||T2|| : 6.2664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 26 | | -0.318688 |
| 3 1 | 3 2 | 27 | | 0.914056 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.056579 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.035903 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.045658 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.048495 |
| 3 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | 0.036425 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.046560 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.053302 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.033966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197501
Printed all double excitations greater than 0.031518
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= 0.230498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128891 3.507306
2 0.230499 6.272200
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.458349750194536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3921 %
Double Excitation Contribution (+/-): 0.0116 % / 1.5962 %
||T1||/||T2|| : 7.8226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.586863 |
| 3 1 | 2 2 | 26 | | 0.664422 |
| 3 1 | 3 2 | 27 | | 0.247648 |
| 3 1 | 4 2 | 28 | | 0.334384 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.030557 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029959 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.028838 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030606 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.030345 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.030305 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028086 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.029268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198386
Printed all double excitations greater than 0.025360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5103 %
Double Excitation Contribution (+/-): 0.0085 % / 2.4813 %
||T1||/||T2|| : 6.2582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.781395 |
| 3 1 | 2 2 | 26 | | 0.476340 |
| 3 1 | 4 2 | 28 | | 0.326715 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.049400 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.034441 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.041527 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.046638 |
| 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.034977 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.047432 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.051125 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.035027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197495
Printed all double excitations greater than 0.031558
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.128891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128901 3.507567
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.559948143572829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3934 %
Double Excitation Contribution (+/-): 0.0116 % / 1.5950 %
||T1||/||T2|| : 7.8258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.586871 |
| 3 1 | 2 2 | 26 | | 0.664425 |
| 3 1 | 3 2 | 27 | | 0.247637 |
| 3 1 | 4 2 | 28 | | 0.334390 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.030531 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029946 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.028828 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030598 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.030322 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.030288 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028075 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.029262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198387
Printed all double excitations greater than 0.025350
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4262
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= 0.547535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2831236059 7.7041852185
2 0.4731944315 12.8762754822
3 0.5450891743 14.8326309518
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.405725243075552
@@ 4 2 -7.215654417431388
@@ 4 3 -7.143759674607351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5923 %
Double Excitation Contribution : 10.4077 %
||T1||/||T2|| : 2.9340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.933887 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.112309 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.079649 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.090101 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.107107 |
| 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | -0.075707 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.102552 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.109497 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.075060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.189306
Printed all double excitations greater than 0.064522
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.4848 %
Double Excitation Contribution : 87.5152 %
||T1||/||T2|| : 0.3777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.095624 |
| 4 1 | 2 2 | 13 | | -0.200326 |
| 4 1 | 3 2 | 14 | | -0.262710 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.273633 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | -0.201245 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.273633 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.383187 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.193540 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.257320 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.193540 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | -0.201245 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.257320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8386
Printed all single excitations greater than 0.070668
Printed all double excitations greater than 0.187099
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.8655 %
Double Excitation Contribution : 21.1345 %
||T1||/||T2|| : 1.9317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.828201 |
| 4 1 | 3 2 | 14 | | 0.287513 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.121661 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.138870 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | -0.092090 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.138871 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.101867 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | -0.092090 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.114248 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.099693 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | 0.092813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.177613
Printed all double excitations greater than 0.091944
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= 0.545089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283124 7.704195
2 0.473200 12.876431
3 0.545090 14.832662
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 -7.143758525164504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5923 %
Double Excitation Contribution : 10.4077 %
||T1||/||T2|| : 2.9340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.933887 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.112309 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.079649 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.090102 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.107107 |
| 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | -0.075708 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.102552 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.109497 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.075060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.189306
Printed all double excitations greater than 0.064522
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.4862 %
Double Excitation Contribution : 87.5138 %
||T1||/||T2|| : 0.3777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.095626 |
| 4 1 | 2 2 | 13 | | -0.200348 |
| 4 1 | 3 2 | 14 | | -0.262718 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.273629 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | -0.201242 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.273629 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.383184 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.193539 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.257319 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.193539 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | -0.201243 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.257319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8386
Printed all single excitations greater than 0.070672
Printed all double excitations greater than 0.187098
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.8642 %
Double Excitation Contribution : 21.1358 %
||T1||/||T2|| : 1.9317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.828196 |
| 4 1 | 3 2 | 14 | | 0.287506 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.121665 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.138877 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | -0.092095 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.138878 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.101876 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | -0.092096 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.114249 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.099693 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | 0.092813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.177611
Printed all double excitations greater than 0.091947
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= 0.473200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283134 7.704476
2 0.473365 12.880909
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= 0.473365
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283134 7.704475
2 0.473364 12.880899
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.215484509290949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5926 %
Double Excitation Contribution : 10.4074 %
||T1||/||T2|| : 2.9340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.933891 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.112314 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.079650 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.090106 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.107110 |
| 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | -0.075711 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.102554 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.109499 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.075062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.189307
Printed all double excitations greater than 0.064521
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.5324 %
Double Excitation Contribution : 87.4676 %
||T1||/||T2|| : 0.3785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.095701 |
| 4 1 | 2 2 | 13 | | -0.200754 |
| 4 1 | 3 2 | 14 | | -0.263232 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.273482 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | -0.201153 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.273482 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.383025 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.193543 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.257242 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.193543 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | -0.201153 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.257242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8386
Printed all single excitations greater than 0.070802
Printed all double excitations greater than 0.187048
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.283134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283161 7.705200
Converged root to diff. -0.000027 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.405687936286478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6064 %
Double Excitation Contribution : 10.3936 %
||T1||/||T2|| : 2.9362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.933963 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.112180 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.079580 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.090009 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.107029 |
| 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | -0.075647 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.102495 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.109456 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.075041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.189321
Printed all double excitations greater than 0.064478
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8502
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= 0.560691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2833534979 7.7104408981
2 0.4700478252 12.7906519688
3 0.5374060718 14.6235630962
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.405495351072704
@@ 4 2 -7.218801023744438
@@ 4 3 -7.151442777165811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4234 %
Double Excitation Contribution (+/-): 0.0080 % / 2.5686 %
||T1||/||T2|| : 6.1490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.973571 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.058166 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.041082 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.046884 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.054856 |
| 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | 0.039497 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.053334 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.057032 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.032372 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.038917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197407
Printed all double excitations greater than 0.032104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0200 % / 99.9800 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | (-) 1177 | -0.201395 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | (-) 1178 | 0.299362 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | (-) 1180 | 0.220095 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | (-) 1225 | 0.299369 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | (-) 1226 | -0.418831 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | (-) 1227 | -0.209245 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | (-) 1228 | -0.281578 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | (-) 1274 | -0.209250 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | (-) 1321 | 0.220103 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | (-) 1322 | -0.281580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8592
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5352 %
Double Excitation Contribution (+/-): 0.0096 % / 2.4552 %
||T1||/||T2|| : 6.2906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.817836 |
| 4 1 | 3 2 | 14 | | 0.522899 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.046578 |
| 4 1 1 1 | 2 7 1 2 | 2 51 | (-) 3406 | -0.032426 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.037075 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.044320 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.039870 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.042699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197520
Printed all double excitations greater than 0.031399
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= 0.537406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283354 7.710451
2 0.470111 12.792378
3 0.537406 14.623573
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 -7.151442397372216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4234 %
Double Excitation Contribution (+/-): 0.0080 % / 2.5686 %
||T1||/||T2|| : 6.1490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.973571 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.058166 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.041082 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.046884 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.054856 |
| 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | 0.039497 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.053334 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.057032 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.032372 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.038917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197407
Printed all double excitations greater than 0.032104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0200 % / 99.9800 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | (-) 1177 | -0.201395 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | (-) 1178 | 0.299362 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | (-) 1180 | 0.220095 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | (-) 1225 | 0.299369 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | (-) 1226 | -0.418831 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | (-) 1227 | -0.209245 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | (-) 1228 | -0.281578 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | (-) 1274 | -0.209250 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | (-) 1321 | 0.220103 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | (-) 1322 | -0.281580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8592
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5352 %
Double Excitation Contribution (+/-): 0.0096 % / 2.4552 %
||T1||/||T2|| : 6.2906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.817836 |
| 4 1 | 3 2 | 14 | | 0.522899 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.046578 |
| 4 1 1 1 | 2 7 1 2 | 2 51 | (-) 3406 | -0.032426 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.037075 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.044320 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.039870 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.042699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197520
Printed all double excitations greater than 0.031399
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= 0.470111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283355 7.710482
2 0.470291 12.797256
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= 0.470291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283355 7.710482
2 0.470290 12.797243
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.218558803307372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4234 %
Double Excitation Contribution (+/-): 0.0080 % / 2.5686 %
||T1||/||T2|| : 6.1490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.973571 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.058166 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.041082 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.046884 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.054856 |
| 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | 0.039497 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.053334 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.057032 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.032372 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.038917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197407
Printed all double excitations greater than 0.032104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0201 % / 99.9799 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | (-) 1177 | -0.201380 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | (-) 1178 | 0.299347 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | (-) 1180 | 0.220083 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | (-) 1225 | 0.299353 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | (-) 1226 | -0.418824 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | (-) 1227 | -0.209262 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | (-) 1228 | -0.281573 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | (-) 1274 | -0.209264 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | (-) 1321 | 0.220089 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | (-) 1322 | -0.281573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8592
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.283355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283381 7.711185
Converged root to diff. -0.000026 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.405468013851750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4271 %
Double Excitation Contribution (+/-): 0.0080 % / 2.5649 %
||T1||/||T2|| : 6.1536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.973590 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.058083 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.041036 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.046825 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.054805 |
| 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | 0.039463 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.053296 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.057010 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.032357 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.038909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197410
Printed all double excitations greater than 0.032080
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.6073879925
Total MP2 energy: -7.6750210512
Total CC2 energy: -7.6751876788
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1125346 | 3.06222 | 24698.491 | 96.79 |
| ^1A1 | 2 | 0.2201271 | 5.98996 | 48312.310 | 95.19 |
| ^1A1 | 3 | 0.2294664 | 6.24410 | 50362.042 | 95.68 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0913541 | 2.48587 | 20049.913 | 99.53 |
| ^3A1 | 2 | 0.2027835 | 5.51802 | 44505.839 | 99.19 |
| ^3A1 | 3 | 0.2249080 | 6.12006 | 49361.607 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1613142 | 4.38958 | 35404.379 | 95.61 |
| ^1B1 | 2 | 0.2437641 | 6.63316 | 53500.036 | 95.22 |
| ^1B1 | 3 | 0.2967229 | 8.07424 | 65123.150 | 95.49 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1323276 | 3.60082 | 29042.553 | 99.52 |
| ^3B1 | 2 | 0.2356750 | 6.41304 | 51724.683 | 98.80 |
| ^3B1 | 3 | 0.2882600 | 7.84395 | 63265.747 | 99.07 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1613142 | 4.38958 | 35404.379 | 95.61 |
| ^1B2 | 2 | 0.2437641 | 6.63316 | 53500.036 | 95.22 |
| ^1B2 | 3 | 0.2967229 | 8.07424 | 65123.150 | 95.49 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1323276 | 3.60082 | 29042.553 | 99.52 |
| ^3B2 | 2 | 0.2356750 | 6.41304 | 51724.683 | 98.80 |
| ^3B2 | 3 | 0.2882600 | 7.84395 | 63265.747 | 99.07 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2910502 | 7.91988 | 63878.130 | 95.17 |
| ^1A2 | 2 | 0.5455418 | 14.84495 | 119732.590 | 94.76 |
| ^1A2 | 3 | 0.5710049 | 15.53783 | 125321.096 | 95.27 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2920698 | 7.94762 | 64101.918 | 99.04 |
| ^3A2 | 2 | 0.5455589 | 14.84541 | 119736.333 | 99.14 |
| ^3A2 | 3 | 0.5701541 | 15.51468 | 125134.366 | 99.16 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.5626530736
2 ^1A1 -7.4550605958
3 ^1A1 -7.4457213278
1 ^3A1 -7.5838335537
2 ^3A1 -7.4724041542
3 ^3A1 -7.4502796478
1 ^1B1 -7.5138734590
2 ^1B1 -7.4314235780
3 ^1B1 -7.3784647738
1 ^3B1 -7.5428600684
2 ^3B1 -7.4395126785
3 ^3B1 -7.3869277211
1 ^1B2 -7.5138734590
2 ^1B2 -7.4314235780
3 ^1B2 -7.3784647738
1 ^3B2 -7.5428600684
2 ^3B2 -7.4395126785
3 ^3B2 -7.3869277211
1 ^1A2 -7.3841375017
2 ^1A2 -7.1296458509
3 ^1A2 -7.1041827462
1 ^3A2 -7.3831178492
2 ^3A2 -7.1296287984
3 ^3A2 -7.1050335525
Total SCF energy: -7.6073879925
Total RSTAR energy: -7.6751876788
Total CCSD energy: -7.6884270782
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1057195 | 2.87677 | 23202.743 | 91.54 |
| ^1A1 | 2 | 0.2137314 | 5.81593 | 46908.622 | 90.21 |
| ^1A1 | 3 | 0.2245983 | 6.11163 | 49293.619 | 91.48 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0905734 | 2.46463 | 19878.553 | 98.90 |
| ^3A1 | 2 | 0.1986752 | 5.40623 | 43604.166 | 98.03 |
| ^3A1 | 3 | 0.2203912 | 5.99715 | 48370.267 | 97.57 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1532628 | 4.17049 | 33637.290 | 90.03 |
| ^1B1 | 2 | 0.2386300 | 6.49345 | 52373.224 | 90.65 |
| ^1B1 | 3 | 0.2883975 | 7.84770 | 63295.943 | 89.99 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1292822 | 3.51795 | 28374.159 | 98.47 |
| ^3B1 | 2 | 0.2311952 | 6.29114 | 50741.481 | 97.61 |
| ^3B1 | 3 | 0.2811076 | 7.64933 | 61695.992 | 97.62 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1532628 | 4.17049 | 33637.290 | 90.03 |
| ^1B2 | 2 | 0.2386300 | 6.49345 | 52373.224 | 90.65 |
| ^1B2 | 3 | 0.2883975 | 7.84770 | 63295.943 | 89.99 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1292822 | 3.51795 | 28374.159 | 98.47 |
| ^3B2 | 2 | 0.2311952 | 6.29114 | 50741.481 | 97.61 |
| ^3B2 | 3 | 0.2811076 | 7.64933 | 61695.992 | 97.62 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2839549 | 7.72681 | 62320.894 | 90.01 |
| ^1A2 | 2 | 0.4845338 | 13.18484 | 106342.884 | 16.88 |
| ^1A2 | 3 | 0.5475345 | 14.89917 | 120169.938 | 77.98 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2840810 | 7.73024 | 62348.562 | 97.54 |
| ^3A2 | 2 | 0.5380705 | 14.64164 | 118092.828 | 97.66 |
| ^3A2 | 3 | 0.5606911 | 15.25718 | 123057.481 | 97.39 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.5827076009
2 ^1A1 -7.4746956663
3 ^1A1 -7.4638288222
1 ^3A1 -7.5978537268
2 ^3A1 -7.4897518768
3 ^3A1 -7.4680359238
1 ^1B1 -7.5351643088
2 ^1B1 -7.4497971104
3 ^1B1 -7.4000295372
1 ^3B1 -7.5591448941
2 ^3B1 -7.4572318764
3 ^3B1 -7.4073194534
1 ^1B2 -7.5351643088
2 ^1B2 -7.4497971104
3 ^1B2 -7.4000295372
1 ^3B2 -7.5591448941
2 ^3B2 -7.4572318764
3 ^3B2 -7.4073194534
1 ^1A2 -7.4044721877
2 ^1A2 -7.2038932408
3 ^1A2 -7.1408925470
1 ^3A2 -7.4043461229
2 ^3A2 -7.1503565590
3 ^3A2 -7.1277359345
Total SCF energy: -7.6073879925
Total RSTAR energy: -7.6884270782
Total CC3 energy: -7.6888488490
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1048933 | 2.85429 | 23021.420 | 91.09 |
| ^1A1 | 2 | 0.2128658 | 5.79237 | 46718.648 | 89.83 |
| ^1A1 | 3 | 0.2238466 | 6.09118 | 49128.656 | 91.16 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0904658 | 2.46170 | 19854.958 | 98.86 |
| ^3A1 | 2 | 0.1981072 | 5.39077 | 43479.499 | 97.94 |
| ^3A1 | 3 | 0.2197022 | 5.97840 | 48219.070 | 97.46 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1523918 | 4.14679 | 33446.133 | 89.59 |
| ^1B1 | 2 | 0.2378638 | 6.47260 | 52205.067 | 90.25 |
| ^1B1 | 3 | 0.2875837 | 7.82555 | 63117.322 | 89.61 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1289007 | 3.50757 | 28290.435 | 98.39 |
| ^3B1 | 2 | 0.2304991 | 6.27220 | 50588.704 | 97.51 |
| ^3B1 | 3 | 0.2804236 | 7.63072 | 61545.872 | 97.52 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1523918 | 4.14679 | 33446.133 | 89.59 |
| ^1B2 | 2 | 0.2378638 | 6.47260 | 52205.067 | 90.25 |
| ^1B2 | 3 | 0.2875837 | 7.82555 | 63117.322 | 89.61 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1289007 | 3.50757 | 28290.435 | 98.39 |
| ^3B2 | 2 | 0.2304991 | 6.27220 | 50588.704 | 97.51 |
| ^3B2 | 3 | 0.2804236 | 7.63072 | 61545.872 | 97.52 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2831609 | 7.70520 | 62146.636 | 89.61 |
| ^1A2 | 2 | 0.4733643 | 12.88090 | 103891.463 | 12.53 |
| ^1A2 | 3 | 0.5450903 | 14.83266 | 119633.497 | 78.86 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2833808 | 7.71118 | 62194.904 | 97.43 |
| ^3A2 | 2 | 0.4702900 | 12.79724 | 103216.733 | 0.00 |
| ^3A2 | 3 | 0.5374065 | 14.62357 | 117947.082 | 97.54 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.5839555394
2 ^1A1 -7.4759830250
3 ^1A1 -7.4650022189
1 ^3A1 -7.5983830032
2 ^3A1 -7.4907416750
3 ^3A1 -7.4691465994
1 ^1B1 -7.5364570507
2 ^1B1 -7.4509850611
3 ^1B1 -7.4012651665
1 ^3B1 -7.5599481436
2 ^3B1 -7.4583497502
3 ^3B1 -7.4084252204
1 ^1B2 -7.5364570507
2 ^1B2 -7.4509850611
3 ^1B2 -7.4012651665
1 ^3B2 -7.5599481436
2 ^3B2 -7.4583497502
3 ^3B2 -7.4084252204
1 ^1A2 -7.4056879363
2 ^1A2 -7.2154845093
3 ^1A2 -7.1437585252
1 ^3A2 -7.4054680139
2 ^3A2 -7.2185588033
3 ^3A2 -7.1514423974
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 3585.667 909.753
Date and time (Linux) : Sat Jan 18 07:36:28 2020
Host name : nazare095.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 59 minutes 49 seconds
Total wall time used in DALTON: 15 minutes 11 seconds
Date and time (Linux) : Sat Jan 18 07:36:28 2020
Host name : nazare095.cluster
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