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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 07:26:54 2020
Host name : nazare101
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
1 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 1.500
*******************************************************************
*********** 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 -0.18840597 Isotope 1
1 : 0.00000000 0.00000000 1.31159403 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 -0.1884059732
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.3115940268
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 : 0.793766 0.000000
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.793766
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.555237 0.000000 1.000000 0.000000
IC 0.555237 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 910204.79 MHz ( 30.361164 cm-1)
@ Nuclear repulsion energy : 2.000000000000 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 0.74637611 1.89709871 6.32804016
Time used in DERHAM is 0.11 seconds
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 2.37 seconds
Total CPU time used in HERMIT: 2.68 seconds
Total wall time used in HERMIT: 0.69 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
-2.557602 -0.520909 -0.156203 -0.069286
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 07:26:55 2020
Host name : nazare101
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
-Implicit frozen core calculation
-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 0.89 seconds
WALL time used in FORMSUP is 0.32 seconds
@ 1 -7.68521570793 1.21D+00 -7.69D+00 2 0 0 0
Virial theorem: -V/T = 1.861617
@ MULPOP Li 0.57; H -0.57;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.73163145359 2.09D-01 -4.64D-02 2 0 0 0
Virial theorem: -V/T = 1.898703
@ MULPOP Li 0.22; H -0.22;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.73770951663 6.51D-02 -6.08D-03 2 0 0 0
Virial theorem: -V/T = 1.902869
@ MULPOP Li 0.22; H -0.22;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.73924440832 2.43D-02 -1.53D-03 2 0 0 0
Virial theorem: -V/T = 1.904220
@ MULPOP Li 0.25; H -0.25;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.73961324312 5.25D-03 -3.69D-04 2 0 0 0
Virial theorem: -V/T = 1.904723
@ MULPOP Li 0.27; H -0.27;
-----------------------------------------------------------------------------
@ 6 -7.73963504539 7.35D-04 -2.18D-05 2 0 0 0
Virial theorem: -V/T = 1.904783
@ MULPOP Li 0.27; H -0.27;
-----------------------------------------------------------------------------
@ 7 -7.73963541306 8.44D-05 -3.68D-07 2 0 0 0
Virial theorem: -V/T = 1.904802
@ MULPOP Li 0.27; H -0.27;
-----------------------------------------------------------------------------
@ 8 -7.73963541532 1.12D-05 -2.26D-09 2 0 0 0
Virial theorem: -V/T = 1.904802
@ MULPOP Li 0.27; H -0.27;
-----------------------------------------------------------------------------
@ 9 -7.73963541535 1.63D-06 -3.53D-11 2 0 0 0
Virial theorem: -V/T = 1.904802
@ MULPOP Li 0.27; H -0.27;
-----------------------------------------------------------------------------
@ 10 -7.73963541535 3.96D-07 -8.92D-13 2 0 0 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -7.739635415354 3.96D-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 -2.48342957 -0.31145200 0.00120642 0.04898936 0.05877679
0.14716197 0.17212800 0.18201422 0.18789971 0.35718648
0.39168753 0.44574812 0.46307227 0.46948630 0.50967759
0.69008312 0.80638833 0.93327580 1.00310071 1.02122769
1.15147943 1.23114035
2 B1 0.03157955 0.10395225 0.17860416 0.27788525 0.45489252
0.49639914 0.50550228 0.63244866 0.98145207 1.19720370
1.25502210 1.26123470 1.29710602 1.35928067 1.75830852
2.00012578 2.81679719 3.63770756 4.35276028 5.42500250
3 B2 0.03157955 0.10395225 0.17860416 0.27788525 0.45489252
0.49639914 0.50550228 0.63244866 0.98145207 1.19720370
1.25502210 1.26123470 1.29710602 1.35928067 1.75830852
2.00012578 2.81679719 3.63770756 4.35276028 5.42500250
4 A2 0.17212800 0.46307227 0.50967759 1.00310071 1.23114035
1.25512496 1.33114059 1.97827942 3.12014697 6.35690994
8.90130983
E(LUMO) : 0.00120642 au (symmetry 1)
- E(HOMO) : -0.31145200 au (symmetry 1)
------------------------------------------
gap : 0.31265842 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.379 0.445
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.739635415354
@ Nuclear repulsion: 2.000000000000
@ Electronic energy: -9.739635415354
@ Final gradient norm: 0.000000395681
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare101
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 0.9900 0.0092 0.0050 -0.0134 0.0423 0.0025 -0.0000
2 Li :s 0.0034 0.3979 0.0539 0.0247 -0.0190 -0.0796 -0.0000
3 Li :s 0.0225 -0.0143 12.6212 -14.3566 38.7734 -41.6354 -0.0000
4 Li :s 0.0291 0.3826 -20.4667 34.8873 -60.8725 76.8569 0.0000
5 Li :s -0.0009 0.0103 2.7216 -3.9663 5.6102 -4.8814 -0.0000
6 Li :pz 0.0082 0.1667 -0.0514 0.0278 0.0562 -0.0082 -0.0000
7 Li :pz -0.0041 0.0725 -0.0860 2.5635 0.8946 6.2449 0.0000
8 Li :pz -0.0005 0.0516 0.2142 1.4836 1.9138 0.9373 -0.0000
9 Li :pz 0.0000 0.0019 -0.5626 -1.3687 -1.0583 -0.6194 -0.0000
10 Li :dxx -0.0027 -0.0042 -0.0151 -0.0344 -0.0406 -0.0258 -0.4126
11 Li :dyy -0.0027 -0.0042 -0.0151 -0.0344 -0.0406 -0.0258 0.4126
12 Li :dzz 0.0011 0.0088 -0.0661 0.1133 -0.2024 0.4990 0.0000
13 Li :dxx -0.0104 -0.0011 0.2412 -0.4194 0.4382 -2.5035 1.8477
14 Li :dyy -0.0104 -0.0011 0.2412 -0.4194 0.4382 -2.5035 -1.8477
15 Li :dzz -0.0057 0.0063 0.3165 -0.4464 1.0292 -1.8495 -0.0000
16 Li :dxx -0.0043 -0.0308 2.2624 -3.8899 6.7934 -8.8772 -0.9122
17 Li :dyy -0.0043 -0.0308 2.2624 -3.8899 6.7934 -8.8772 0.9122
18 Li :dzz -0.0052 -0.0280 2.4555 -3.5206 7.1466 -10.4276 -0.0000
19 Li :fxxz 0.0000 0.0070 0.0305 -0.0854 0.0534 -0.4514 -0.0144
20 Li :fyyz 0.0000 0.0070 0.0305 -0.0854 0.0534 -0.4514 0.0144
21 Li :fzzz 0.0005 0.0098 0.0160 -0.0694 0.0269 -0.2676 -0.0000
22 Li :fxxz 0.0000 0.0047 0.0484 -0.1706 0.0633 -0.9633 0.0412
23 Li :fyyz 0.0000 0.0047 0.0484 -0.1706 0.0633 -0.9633 -0.0412
24 Li :fzzz -0.0002 0.0044 0.0821 -0.1109 0.1671 -1.0414 -0.0000
25 Li :g500 0.0004 -0.0001 -0.0073 -0.0010 -0.0113 0.0573 -0.1405
26 Li :g500 0.0009 -0.0002 -0.0145 -0.0019 -0.0225 0.1147 -0.0000
27 Li :g500 0.0003 -0.0007 -0.0184 0.0173 -0.0594 0.1046 -0.1409
28 Li :g500 0.0004 -0.0001 -0.0073 -0.0010 -0.0113 0.0573 0.1405
29 Li :g500 0.0003 -0.0007 -0.0184 0.0173 -0.0594 0.1046 0.1409
30 Li :g500 -0.0002 -0.0001 -0.0096 0.0225 -0.0418 0.0557 0.0000
31 H :s 0.1776 0.9109 -0.1347 0.1341 0.1582 -0.1478 0.0000
32 H :s -0.0372 -0.0291 0.0588 -0.0183 0.1045 -0.3590 -0.0000
33 H :s -0.0833 -0.1403 0.2200 -1.5183 -0.0400 -6.0816 -0.0000
34 H :s -0.0434 -0.0494 -2.0080 -3.6483 -6.3688 9.5638 0.0000
35 H :pz -0.0150 -0.0045 0.0121 -0.0413 0.0067 -0.1514 -0.0000
36 H :pz 0.0313 -0.0012 -0.0441 0.1609 -0.0368 0.6233 0.0000
37 H :pz 0.0008 -0.0189 -0.0714 0.1986 -0.1322 0.9388 0.0000
41 H :dxx -0.0019 -0.0004 0.0093 0.0060 0.0214 -0.0345 0.0015
42 H :dyy -0.0019 -0.0004 0.0093 0.0060 0.0214 -0.0345 -0.0015
43 H :dzz -0.0040 0.0021 0.0100 -0.0089 0.0217 -0.0669 -0.0000
44 H :fxxz -0.0033 -0.0014 0.0038 -0.0145 0.0022 -0.0521 0.0002
45 H :fyyz -0.0033 -0.0014 0.0038 -0.0145 0.0022 -0.0521 -0.0002
46 H :fzzz -0.0037 -0.0016 0.0041 -0.0145 0.0025 -0.0535 -0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0779 -0.0305 -0.0254 -0.1433 -0.0484
2 Li :s 0.2805 -0.0921 -0.2161 -0.3886 0.0757
3 Li :s 45.4506 -49.4015 83.8839 2.5015 -31.2570
4 Li :s -85.0130 48.8326-131.6201 -42.7980 48.3962
5 Li :s 5.7632 -2.3433 5.4391 2.7132 -2.5776
6 Li :pz -0.0305 0.1012 -0.0143 -0.0649 -0.0471
7 Li :pz -0.1979 -4.3836 -14.1176 -1.0893 -8.5017
8 Li :pz -0.7699 -5.5360 2.4569 -4.0955 -0.4829
9 Li :pz 0.1136 1.3895 -0.1293 0.6140 0.2461
10 Li :dxx 0.0780 0.0668 0.6099 -0.0863 -0.2845
11 Li :dyy 0.0780 0.0668 0.6099 -0.0863 -0.2845
12 Li :dzz -0.0258 0.5590 -2.6179 2.2364 -0.4706
13 Li :dxx -0.6026 -0.6608 4.5162 -0.9589 4.3216
14 Li :dyy -0.6026 -0.6608 4.5162 -0.9589 4.3216
15 Li :dzz 0.5231 -2.5402 10.0124 -8.7455 0.7677
16 Li :dxx 10.0373 -5.9617 17.4073 4.5650 -6.1251
17 Li :dyy 10.0373 -5.9617 17.4073 4.5650 -6.1251
18 Li :dzz 8.6937 -7.9467 20.0869 3.2286 -4.3860
19 Li :fxxz -0.0608 -0.1002 1.2280 -0.2143 0.5325
20 Li :fyyz -0.0608 -0.1002 1.2280 -0.2143 0.5325
21 Li :fzzz 0.0051 0.0114 0.6257 0.0391 0.2567
22 Li :fxxz -0.2593 -0.2299 3.0770 -1.2856 1.3243
23 Li :fyyz -0.2593 -0.2299 3.0770 -1.2856 1.3243
24 Li :fzzz -0.2947 -0.5908 3.4380 -1.3969 1.4226
25 Li :g500 0.0464 0.0230 0.0298 -0.0279 -0.1861
26 Li :g500 0.0928 0.0460 0.0597 -0.0558 -0.3721
27 Li :g500 0.0135 0.1562 -0.4886 0.5872 -0.1714
28 Li :g500 0.0464 0.0230 0.0298 -0.0279 -0.1861
29 Li :g500 0.0135 0.1562 -0.4886 0.5872 -0.1714
30 Li :g500 -0.0255 0.1212 -0.5502 0.6434 -0.0114
31 H :s 0.0403 0.2278 -0.2208 -0.2807 -0.3351
32 H :s -0.0378 -0.2778 0.7007 0.2710 0.3573
33 H :s -1.2808 0.0267 19.4021 -7.6874 8.5435
34 H :s 7.0903 27.2138 -48.4039 39.2229 -11.6706
35 H :pz -0.0011 0.0180 0.2702 0.0977 0.1614
36 H :pz 0.0121 -0.0640 -1.1708 -0.3053 -0.6568
37 H :pz 0.0117 0.1811 -2.6915 0.3994 -0.9298
41 H :dxx -0.0014 -0.0569 0.0487 0.0672 0.0259
42 H :dyy -0.0014 -0.0569 0.0487 0.0672 0.0259
43 H :dzz 0.0107 -0.0361 0.1238 0.0820 0.0374
44 H :fxxz -0.0000 0.0087 0.0898 0.0384 0.0547
45 H :fyyz -0.0000 0.0087 0.0898 0.0384 0.0547
46 H :fzzz -0.0007 0.0071 0.0938 0.0361 0.0580
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0195 -0.0690 -0.0217 0.1127 -0.0220 -0.0000 0.0334
2 Li :px -0.3734 -0.8443 -0.8766 -1.5221 1.1974 -0.0000 -0.7893
3 Li :px -0.6002 -2.2692 -0.4034 -3.0749 0.2195 0.0000 0.0978
4 Li :px 1.2850 1.3304 0.1375 1.0138 -0.0449 0.0000 -0.0347
5 Li :dxz -0.2260 -0.2001 -1.0562 -0.7689 1.9218 -0.0000 -1.2279
6 Li :dxz 0.4856 -0.1770 3.9158 0.3865 -7.8667 0.0000 4.5781
7 Li :dxz -0.1855 0.2894 -1.8079 -0.0119 1.5793 -0.0000 -0.9385
8 Li :fxxx 0.0247 0.0415 0.0546 0.1197 0.0029 0.0831 0.1664
9 Li :fxyy 0.0247 0.0415 0.0546 0.1197 0.0029 -0.2492 0.1664
10 Li :fxzz -0.0466 -0.1009 -0.0878 -0.2871 -0.0434 -0.0000 -0.2810
11 Li :fxxx 0.0772 0.1766 0.0740 0.4901 -0.2666 -0.2637 -0.1445
12 Li :fxyy 0.0772 0.1766 0.0740 0.4901 -0.2666 0.7911 -0.1445
13 Li :fxzz 0.0784 0.1676 0.1582 0.5093 0.4123 0.0000 0.7511
14 Li :g500 -0.0434 0.0031 -0.3059 -0.0646 0.6471 0.0071 -0.3004
15 Li :g500 -0.0434 0.0031 -0.3059 -0.0646 0.6471 -0.0214 -0.3004
16 Li :g500 -0.0610 -0.0330 -0.3360 -0.1641 0.6747 -0.0000 -0.3624
17 H :px 0.0088 0.0127 -0.0075 0.0304 -0.3164 0.0000 -0.3665
18 H :px -0.0295 -0.0585 0.0169 -0.0938 1.1859 -0.0000 1.4134
19 H :px 0.3281 0.6503 0.4774 1.8101 -1.2302 0.0000 -0.0327
21 H :dxz -0.0140 -0.0308 -0.0130 -0.0846 -0.0015 -0.0000 -0.0369
22 H :fxxx 0.0030 0.0054 -0.0029 0.0102 -0.1146 -0.0014 -0.1370
23 H :fxyy 0.0030 0.0054 -0.0029 0.0102 -0.1146 0.0043 -0.1370
24 H :fxzz 0.0032 0.0054 -0.0023 0.0108 -0.1187 0.0000 -0.1358
Orbital 8 9 10
1 Li :px 0.3050 0.0435 -0.1717
2 Li :px 7.4190 -4.5666 9.0625
3 Li :px 2.8001 -0.2804 0.8119
4 Li :px -0.7103 0.0474 -0.1717
5 Li :dxz 1.9940 -4.2621 2.4400
6 Li :dxz -1.8839 12.7369 -0.9030
7 Li :dxz 0.1518 -1.5130 -0.0004
8 Li :fxxx -0.3087 0.2377 -0.6198
9 Li :fxyy -0.3087 0.2377 -0.6198
10 Li :fxzz 0.6975 -0.2421 1.0555
11 Li :fxxx -1.1329 0.4197 -0.8119
12 Li :fxyy -1.1329 0.4197 -0.8119
13 Li :fxzz -1.2067 0.3449 -1.0543
14 Li :g500 0.2078 -1.2200 -0.1100
15 Li :g500 0.2078 -1.2200 -0.1100
16 Li :g500 0.4607 -1.4048 0.7177
17 H :px -0.0409 0.1885 0.6254
18 H :px 0.1837 -0.7755 -2.3782
19 H :px -4.3124 2.9284 -4.7943
20 H :dxz -0.0201 -0.0007 0.0010
21 H :dxz 0.1819 -0.0237 0.1146
22 H :fxxx -0.0167 0.0692 0.2296
23 H :fxyy -0.0167 0.0692 0.2296
24 H :fxzz -0.0179 0.0704 0.2236
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0195 -0.0690 -0.0217 0.1127 -0.0220 -0.0000 0.0334
2 Li :py -0.3734 -0.8443 -0.8766 -1.5221 1.1974 -0.0000 -0.7893
3 Li :py -0.6002 -2.2692 -0.4034 -3.0749 0.2195 0.0000 0.0978
4 Li :py 1.2850 1.3304 0.1375 1.0138 -0.0449 0.0000 -0.0347
5 Li :dyz -0.2260 -0.2001 -1.0562 -0.7689 1.9218 0.0000 -1.2279
6 Li :dyz 0.4856 -0.1770 3.9158 0.3865 -7.8667 0.0000 4.5781
7 Li :dyz -0.1855 0.2894 -1.8079 -0.0119 1.5793 -0.0000 -0.9385
8 Li :fxxy 0.0247 0.0415 0.0546 0.1197 0.0029 -0.2492 0.1664
9 Li :fyyy 0.0247 0.0415 0.0546 0.1197 0.0029 0.0831 0.1664
10 Li :fyzz -0.0466 -0.1009 -0.0878 -0.2871 -0.0434 0.0000 -0.2810
11 Li :fxxy 0.0772 0.1766 0.0740 0.4901 -0.2666 0.7911 -0.1445
12 Li :fyyy 0.0772 0.1766 0.0740 0.4901 -0.2666 -0.2637 -0.1445
13 Li :fyzz 0.0784 0.1676 0.1582 0.5093 0.4123 0.0000 0.7511
14 Li :g500 -0.0434 0.0031 -0.3059 -0.0646 0.6471 -0.0214 -0.3004
15 Li :g500 -0.0434 0.0031 -0.3059 -0.0646 0.6471 0.0071 -0.3004
16 Li :g500 -0.0610 -0.0330 -0.3360 -0.1641 0.6747 0.0000 -0.3624
17 H :py 0.0088 0.0127 -0.0075 0.0304 -0.3164 -0.0000 -0.3665
18 H :py -0.0295 -0.0585 0.0169 -0.0938 1.1859 0.0000 1.4134
19 H :py 0.3281 0.6503 0.4774 1.8101 -1.2302 -0.0000 -0.0327
21 H :dyz -0.0140 -0.0308 -0.0130 -0.0846 -0.0015 -0.0000 -0.0369
22 H :fxxy 0.0030 0.0054 -0.0029 0.0102 -0.1146 0.0043 -0.1370
23 H :fyyy 0.0030 0.0054 -0.0029 0.0102 -0.1146 -0.0014 -0.1370
24 H :fyzz 0.0032 0.0054 -0.0023 0.0108 -0.1187 -0.0000 -0.1358
Orbital 8 9 10
1 Li :py 0.3050 0.0435 -0.1717
2 Li :py 7.4190 -4.5666 9.0625
3 Li :py 2.8001 -0.2804 0.8119
4 Li :py -0.7103 0.0474 -0.1717
5 Li :dyz 1.9940 -4.2621 2.4400
6 Li :dyz -1.8839 12.7369 -0.9030
7 Li :dyz 0.1518 -1.5130 -0.0004
8 Li :fxxy -0.3087 0.2377 -0.6198
9 Li :fyyy -0.3087 0.2377 -0.6198
10 Li :fyzz 0.6975 -0.2421 1.0555
11 Li :fxxy -1.1329 0.4197 -0.8119
12 Li :fyyy -1.1329 0.4197 -0.8119
13 Li :fyzz -1.2067 0.3449 -1.0543
14 Li :g500 0.2078 -1.2200 -0.1100
15 Li :g500 0.2078 -1.2200 -0.1100
16 Li :g500 0.4607 -1.4048 0.7177
17 H :py -0.0409 0.1885 0.6254
18 H :py 0.1837 -0.7755 -2.3782
19 H :py -4.3124 2.9284 -4.7943
20 H :dyz -0.0201 -0.0007 0.0010
21 H :dyz 0.1819 -0.0237 0.1146
22 H :fxxy -0.0167 0.0692 0.2296
23 H :fyyy -0.0167 0.0692 0.2296
24 H :fyzz -0.0179 0.0704 0.2236
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8252 -1.6040 -0.9815 3.0646 0.1296 0.0000 0.3668
2 Li :dxy 3.6955 7.5644 4.3378 -11.4974 0.2084 0.0000 -0.6729
3 Li :dxy -1.8243 -1.5939 -0.8587 1.4367 -0.0169 0.0000 0.0788
4 Li :fxyz -0.0287 0.2396 -0.4462 -0.1774 0.1712 0.0000 1.7438
5 Li :fxyz 0.0825 -0.7009 1.1380 0.0940 -0.0070 -0.0000 -1.0706
6 Li :g500 -0.2810 -0.5775 -0.3128 1.0774 -0.1426 0.2887 0.0534
7 Li :g500 -0.2810 -0.5775 -0.3128 1.0774 -0.1426 -0.2887 0.0534
8 Li :g500 -0.2819 -0.5445 -0.3767 1.0653 0.6754 -0.0000 0.0916
9 H :dxy -0.0008 0.0074 -0.0122 -0.0017 0.0368 0.0000 0.0341
10 H :dxy 0.0029 -0.0531 0.0948 0.0344 -0.2634 0.0000 -0.2369
11 H :fxyz 0.0003 0.0038 -0.0062 -0.0075 -0.0043 -0.0000 0.0123
Orbital 8 9 10
1 Li :dxy -0.7944 -0.8939 0.0531
2 Li :dxy 9.9685 -0.7374 1.9157
3 Li :dxy -0.9615 0.0543 -0.1784
4 Li :fxyz 0.0144 -1.1491 0.1297
5 Li :fxyz -0.0049 0.4620 -0.0950
6 Li :g500 -1.1023 0.1503 -0.2141
7 Li :g500 -1.1023 0.1503 -0.2141
8 Li :g500 -1.1029 -0.1876 -0.2654
9 H :dxy 0.0052 -0.1643 -0.0982
10 H :dxy -0.0553 1.8244 -0.1062
11 H :fxyz 0.0161 -0.0187 1.0455
Total CPU time used in SIRIUS : 1.47 seconds
Total wall time used in SIRIUS : 0.47 seconds
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare101
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4834
In total frozen-core per symmetry-class: 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1656
Total number of amplitudes in ccsd : 1700
Iter. 1: Coupled cluster MP2 energy : -7.7706521462567517
Iter. 1: Coupled cluster CC2 energy : -7.7706500895662725
Iter. 2: Coupled cluster CC2 energy : -7.7707109528946416
Iter. 3: Coupled cluster CC2 energy : -7.7707130814986680
Iter. 4: Coupled cluster CC2 energy : -7.7707120188243897
Iter. 5: Coupled cluster CC2 energy : -7.7707124913521852
Iter. 6: Coupled cluster CC2 energy : -7.7707125157370438
Iter. 7: Coupled cluster CC2 energy : -7.7707125026670436
Iter. 8: Coupled cluster CC2 energy : -7.7707125039149467
CC2 energy converged to within 0.10D-07 is -7.770712503915
Final 2-norm of the CC vector function: 2.48795653D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.7396354154
Total MP2 energy: -7.7706521463
Total CC2 energy: -7.7707125039
+--------------------------------------------+
! 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: 1700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1346856929 3.6649841369
2 0.2314454337 6.2979506195
3 0.2441929581 6.6448284049
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.636026811022568
@@ 1 2 -7.539267070234708
@@ 1 3 -7.526519545788823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6349 %
Double Excitation Contribution : 3.3651 %
||T1||/||T2|| : 5.3588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.798045 |
| 1 1 | 3 1 | 3 | | -0.514438 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.057668 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.041851 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.074127 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.061179 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.055581 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.046517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.196606
Printed all double excitations greater than 0.036689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3551 %
Double Excitation Contribution : 4.6449 %
||T1||/||T2|| : 4.5309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.249918 |
| 1 1 | 2 1 | 2 | | 0.845573 |
| 1 1 | 3 1 | 3 | | -0.298899 |
| 1 1 | 6 1 | 6 | | 0.227261 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.086799 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.062979 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.084356 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.076854 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.064376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.195300
Printed all double excitations greater than 0.043104
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8183 %
Double Excitation Contribution : 4.1817 %
||T1||/||T2|| : 4.7868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.505754 |
| 1 1 | 2 1 | 2 | | 0.408201 |
| 1 1 | 3 1 | 3 | | 0.670469 |
| 1 1 | 7 1 | 7 | | 0.249403 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.053846 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.056165 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.045889 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.067512 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.045512 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.059792 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.061137 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.044361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.195774
Printed all double excitations greater than 0.040899
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3356
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1142354981 3.1085060294
2 0.2139889089 5.8229344173
3 0.2399620983 6.5297008533
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.656477005806677
@@ 1 2 -7.556723594995772
@@ 1 3 -7.530750405593563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5373 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4627 %
||T1||/||T2|| : 14.6673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.755628 |
| 1 1 | 3 1 | 3 | | -0.526743 |
| 1 1 | 7 1 | 7 | | -0.260782 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.016833 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.026286 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.019964 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.014882 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.021433 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.015923 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.014525 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.015003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.199537
Printed all double excitations greater than 0.013604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2176 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7824 %
||T1||/||T2|| : 11.2613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.823226 |
| 1 1 | 4 1 | 4 | | -0.327003 |
| 1 1 | 6 1 | 6 | | 0.231804 |
| 1 1 | 7 1 | 7 | | 0.266984 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037147 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.018820 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024787 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.027916 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.028276 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.029870 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.017810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.199216
Printed all double excitations greater than 0.017690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8174 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1826 %
||T1||/||T2|| : 9.1411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.614090 |
| 1 1 | 3 1 | 3 | | 0.700076 |
| 1 1 | 6 1 | 6 | | -0.213566 |
| 1 1 | 7 1 | 7 | | 0.235648 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.022799 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.050114 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033287 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.036326 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.026140 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.025890 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.031259 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.021992 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.023913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198814
Printed all double excitations greater than 0.021750
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1776727902 4.8347225587
2 0.2583304949 7.0295303505
3 0.3086868605 8.3997967615
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.593039713682535
@@ 2 2 -7.512382008991802
@@ 2 3 -7.462025643421137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6353 %
Double Excitation Contribution : 4.3647 %
||T1||/||T2|| : 4.6809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.718189 |
| 2 1 | 2 1 | 2 | | -0.608325 |
| 2 1 | 4 1 | 4 | | 0.199378 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.062310 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.047235 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.045499 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.066552 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.056422 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.048902 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.049720 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.049813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195587
Printed all double excitations greater than 0.041784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3734 %
Double Excitation Contribution : 4.6266 %
||T1||/||T2|| : 4.5403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.651010 |
| 2 1 | 2 1 | 2 | | 0.664201 |
| 2 1 | 4 1 | 4 | | -0.287492 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063286 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.060575 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.069505 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.060495 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.053490 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.049194 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.044618 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.053656 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.052328 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.043675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.195319
Printed all double excitations greater than 0.043019
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6418 %
Double Excitation Contribution : 4.3582 %
||T1||/||T2|| : 4.6846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.953167 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.063875 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.064241 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.046984 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.082542 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.083528 |
| 2 1 1 1 | 24 4 1 1 | 24 4 | 96 | -0.042901 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.068714 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.046212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195593
Printed all double excitations greater than 0.041753
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1510137586 4.1092934074
2 0.2495809072 6.7914419560
3 0.3003975339 8.1742327096
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.619698745272818
@@ 2 2 -7.521131596764135
@@ 2 3 -7.470314970053321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5075 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4925 %
||T1||/||T2|| : 14.2149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.596526 |
| 2 1 | 2 1 | 2 | | 0.658321 |
| 2 1 | 3 1 | 3 | | 0.276676 |
| 2 1 | 4 1 | 4 | | -0.320128 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.017187 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.015691 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021034 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.019648 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.018124 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.017262 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.015948 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.015334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199507
Printed all double excitations greater than 0.014035
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8620 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1380 %
||T1||/||T2|| : 9.3207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.788143 |
| 2 1 | 2 1 | 2 | | 0.483267 |
| 2 1 | 4 1 | 4 | | -0.305095 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035248 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.030013 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.027561 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039951 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037793 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.032447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198859
Printed all double excitations greater than 0.021335
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1015 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8985 %
||T1||/||T2|| : 10.5024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.368593 |
| 2 1 | 3 1 | 3 | | 0.903446 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.020027 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.032336 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.023975 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.024462 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.033892 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.030096 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.030890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199100
Printed all double excitations greater than 0.018958
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1776727902 4.8347225587
2 0.2583304949 7.0295303505
3 0.3086868605 8.3997967615
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.593039713682525
@@ 3 2 -7.512382008991789
@@ 3 3 -7.462025643421121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6353 %
Double Excitation Contribution : 4.3647 %
||T1||/||T2|| : 4.6809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.718189 |
| 3 1 | 2 1 | 2 | | -0.608325 |
| 3 1 | 4 1 | 4 | | 0.199378 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.062310 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.047235 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.045499 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.066552 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.056422 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.048902 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.049720 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.049813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195587
Printed all double excitations greater than 0.041784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3734 %
Double Excitation Contribution : 4.6266 %
||T1||/||T2|| : 4.5403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.651010 |
| 3 1 | 2 1 | 2 | | 0.664201 |
| 3 1 | 4 1 | 4 | | -0.287492 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063286 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.060575 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.069505 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.060495 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.053490 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.049194 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.044618 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.053656 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.052328 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.043675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.195319
Printed all double excitations greater than 0.043019
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6418 %
Double Excitation Contribution : 4.3582 %
||T1||/||T2|| : 4.6846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.953167 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.063875 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.064241 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.046984 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.082542 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.083528 |
| 3 1 1 1 | 24 4 1 1 | 24 4 | 96 | -0.042901 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.068714 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.046212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195593
Printed all double excitations greater than 0.041753
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1510137586 4.1092934074
2 0.2495809072 6.7914419560
3 0.3003975339 8.1742327096
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.619698745272816
@@ 3 2 -7.521131596764134
@@ 3 3 -7.470314970053315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5075 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4925 %
||T1||/||T2|| : 14.2149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.596526 |
| 3 1 | 2 1 | 2 | | 0.658321 |
| 3 1 | 3 1 | 3 | | 0.276676 |
| 3 1 | 4 1 | 4 | | -0.320128 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.017187 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.015691 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021034 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.019648 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.018124 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.017262 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.015948 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.015334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199507
Printed all double excitations greater than 0.014035
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8620 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1380 %
||T1||/||T2|| : 9.3207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.788143 |
| 3 1 | 2 1 | 2 | | 0.483267 |
| 3 1 | 4 1 | 4 | | -0.305095 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035248 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.030013 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.027561 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039951 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037793 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.032447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198859
Printed all double excitations greater than 0.021335
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1015 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8985 %
||T1||/||T2|| : 10.5024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.368593 |
| 3 1 | 3 1 | 3 | | 0.903446 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.020027 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.032336 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.023975 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.024462 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.033892 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.030096 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.030890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199100
Printed all double excitations greater than 0.018958
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1071
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 36
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3039789041 8.2716867508
2 0.5608551284 15.2616443851
3 0.5844597242 15.9039581109
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.466733599828220
@@ 4 2 -7.209857375511635
@@ 4 3 -7.186252779699329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3734 %
Double Excitation Contribution : 4.6266 %
||T1||/||T2|| : 4.5403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.964881 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.077559 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.062203 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.057076 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.089163 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.074317 |
| 4 1 1 1 | 8 1 1 1 | 8 1 | 584 | -0.044647 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | -0.066100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195319
Printed all double excitations greater than 0.043019
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9979 %
Double Excitation Contribution : 5.0021 %
||T1||/||T2|| : 4.3579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.817266 |
| 4 1 | 3 1 | 3 | | 0.501462 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.048708 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.058775 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.047067 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.063794 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.057030 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | -0.048650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.194934
Printed all double excitations greater than 0.044731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5452 %
Double Excitation Contribution : 4.4548 %
||T1||/||T2|| : 4.6312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.521266 |
| 4 1 | 3 1 | 3 | | 0.822536 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.042599 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | -0.048613 |
| 4 1 1 1 | 2 9 1 1 | 2 9 | 666 | 0.042855 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | -0.061592 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | 0.060312 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | -0.052694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195494
Printed all double excitations greater than 0.042213
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2131
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
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 0.3049234760 8.2973898607
2 0.5604935405 15.2518050775
3 0.5836990897 15.8832601941
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.465789027890815
@@ 4 2 -7.210218963424190
@@ 4 3 -7.187013414168035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0717 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9283 %
||T1||/||T2|| : 10.3306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.982283 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.034314 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.029028 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.025862 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.039291 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.036971 |
| 4 1 1 1 | 8 1 1 1 | 8 1 | (-) 584 | 0.019784 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | 0.032804 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.020194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1798 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8202 %
||T1||/||T2|| : 10.9967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.782799 |
| 4 1 | 3 1 | 3 | | 0.587268 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.025220 |
| 4 1 1 1 | 2 5 1 1 | 2 5 | (-) 622 | -0.020213 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.018931 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.029196 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.025012 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.022486 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.018558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199178
Printed all double excitations greater than 0.018112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1829 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8171 %
||T1||/||T2|| : 11.0172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.599766 |
| 4 1 | 3 1 | 3 | | 0.790609 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.020981 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.024572 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.021238 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.019094 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.023437 |
| 4 1 1 1 | 2 9 1 1 | 2 9 | (-) 666 | -0.018839 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.018163 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.026123 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.024857 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | 0.024086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018079
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1656
Total number of amplitudes in ccsd : 1700
Iter. 1: Coupled cluster RSTAR energy : -7.7707125039149467
Iter. 1: Coupled cluster CCSD energy : -7.7760276964541539
Iter. 2: Coupled cluster CCSD energy : -7.7792064838322981
Iter. 3: Coupled cluster CCSD energy : -7.7793063403401792
Iter. 4: Coupled cluster CCSD energy : -7.7793687581987685
Iter. 5: Coupled cluster CCSD energy : -7.7793840302082353
Iter. 6: Coupled cluster CCSD energy : -7.7793836806423950
Iter. 7: Coupled cluster CCSD energy : -7.7793849456743844
Iter. 8: Coupled cluster CCSD energy : -7.7793866893256647
Iter. 9: Coupled cluster CCSD energy : -7.7793865107211904
Iter. 10: Coupled cluster CCSD energy : -7.7793864460472646
Iter. 11: Coupled cluster CCSD energy : -7.7793864211591339
Iter. 12: Coupled cluster CCSD energy : -7.7793864405175333
Iter. 13: Coupled cluster CCSD energy : -7.7793864505359096
Iter. 14: Coupled cluster CCSD energy : -7.7793864486846305
CCSD energy converged to within 0.10D-07 is -7.779386448685
Final 2-norm of the CC vector function: 1.27337261D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.7396354154
Total RSTAR energy: -7.7707125039
Total CCSD energy: -7.7793864487
+--------------------------------------------+
! 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: 1700
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 0.1257714984 3.4224165643
2 0.2234247992 6.0796980533
3 0.2380380535 6.4773449310
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.653614950333290
@@ 1 2 -7.555961649477020
@@ 1 3 -7.541348395160237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0259 %
Double Excitation Contribution : 8.9741 %
||T1||/||T2|| : 3.1848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.772224 |
| 1 1 | 3 1 | 3 | | -0.502117 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080153 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.118749 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.086001 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.104674 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.074708 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.066850 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.065335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.190815
Printed all double excitations greater than 0.059914
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2943 %
Double Excitation Contribution : 9.7057 %
||T1||/||T2|| : 3.0501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.195133 |
| 1 1 | 2 1 | 2 | | 0.844831 |
| 1 1 | 3 1 | 3 | | -0.245960 |
| 1 1 | 6 1 | 6 | | 0.225835 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.109170 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.068883 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.108821 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.121797 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.101245 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.072588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.190047
Printed all double excitations greater than 0.062308
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5802 %
Double Excitation Contribution : 8.4198 %
||T1||/||T2|| : 3.2980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.522128 |
| 1 1 | 2 1 | 2 | | 0.330050 |
| 1 1 | 3 1 | 3 | | 0.668430 |
| 1 1 | 7 1 | 7 | | 0.245085 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059168 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.061087 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.064827 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.081987 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.061657 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.060226 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.074731 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.103469 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.069428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.191395
Printed all double excitations greater than 0.058034
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3356
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 0.1120452201 3.0489055343
2 0.2088017249 5.6817839605
3 0.2342113503 6.3732150386
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.667341228538534
@@ 1 2 -7.570584723765763
@@ 1 3 -7.545175098413171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8076 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1924 %
||T1||/||T2|| : 9.1030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.763156 |
| 1 1 | 3 1 | 3 | | -0.527049 |
| 1 1 | 7 1 | 7 | | -0.243560 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023679 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036421 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.034162 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.035186 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.025219 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.023071 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.025638 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.023326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0782 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9218 %
||T1||/||T2|| : 7.1438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.835921 |
| 1 1 | 4 1 | 4 | | -0.317313 |
| 1 1 | 6 1 | 6 | | 0.235271 |
| 1 1 | 7 1 | 7 | | 0.260197 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049929 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.042858 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034561 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.046646 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.043793 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.029145 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.033563 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.028591 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.029105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.198069
Printed all double excitations greater than 0.027726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6215 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3785 %
||T1||/||T2|| : 6.4065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.608460 |
| 1 1 | 3 1 | 3 | | 0.696503 |
| 1 1 | 6 1 | 6 | | -0.205422 |
| 1 1 | 7 1 | 7 | | 0.252811 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.066461 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036366 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.055776 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.038742 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.038214 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.032708 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.035131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.197607
Printed all double excitations greater than 0.030845
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
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 0.1682461765 4.5782113498
2 0.2516629177 6.8480963446
3 0.2991932022 8.1414611771
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.611140272212207
@@ 2 2 -7.527723530995355
@@ 2 3 -7.480193246519278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0763 %
Double Excitation Contribution : 9.9237 %
||T1||/||T2|| : 3.0128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.686889 |
| 2 1 | 2 1 | 2 | | -0.597370 |
| 2 1 | 4 1 | 4 | | 0.197395 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.079566 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068586 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.079693 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091506 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074446 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.073573 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.063175 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070406 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.077139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.189817
Printed all double excitations greater than 0.063004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7207 %
Double Excitation Contribution : 9.2793 %
||T1||/||T2|| : 3.1268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.648965 |
| 2 1 | 2 1 | 2 | | 0.633733 |
| 2 1 | 4 1 | 4 | | -0.279889 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.070829 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.075656 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089544 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.078782 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.070148 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.065492 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068964 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081792 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.064578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.190495
Printed all double excitations greater than 0.060924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2482 %
Double Excitation Contribution : 9.7518 %
||T1||/||T2|| : 3.0421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.920958 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.097802 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.078634 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.085125 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.107228 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.131489 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.107793 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.067488 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.083911 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.066397 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.067209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.189998
Printed all double excitations greater than 0.062456
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
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 0.1464558988 3.9852677315
2 0.2439354703 6.6378218035
3 0.2920565973 7.9472642810
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.632930549905389
@@ 2 2 -7.535450978429615
@@ 2 3 -7.487329851353318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3826 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6174 %
||T1||/||T2|| : 7.7991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.604563 |
| 2 1 | 2 1 | 2 | | 0.653639 |
| 2 1 | 3 1 | 3 | | 0.270301 |
| 2 1 | 4 1 | 4 | | -0.307334 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029254 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030950 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035862 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030545 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.028056 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030041 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033782 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.028437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198376
Printed all double excitations greater than 0.025436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6761 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3239 %
||T1||/||T2|| : 6.4831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.770461 |
| 2 1 | 2 1 | 2 | | 0.498259 |
| 2 1 | 4 1 | 4 | | -0.311034 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043466 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.031447 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.039005 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.045243 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.055123 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046773 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.030897 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.197662
Printed all double excitations greater than 0.030489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6708 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3292 %
||T1||/||T2|| : 6.4756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.344265 |
| 2 1 | 3 1 | 3 | | 0.904954 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.050299 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.032984 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.043485 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.047469 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.055962 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.049530 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.032176 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.034329 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.031371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197657
Printed all double excitations greater than 0.030523
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
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 0.1682461765 4.5782113498
2 0.2516629177 6.8480963446
3 0.2991932022 8.1414611771
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.611140272212206
@@ 3 2 -7.527723530995361
@@ 3 3 -7.480193246519280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0763 %
Double Excitation Contribution : 9.9237 %
||T1||/||T2|| : 3.0128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.686889 |
| 3 1 | 2 1 | 2 | | -0.597370 |
| 3 1 | 4 1 | 4 | | 0.197395 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.079566 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068586 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.079693 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091506 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074446 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.073573 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.063175 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070406 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.077139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.189817
Printed all double excitations greater than 0.063004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7207 %
Double Excitation Contribution : 9.2793 %
||T1||/||T2|| : 3.1268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.648965 |
| 3 1 | 2 1 | 2 | | 0.633733 |
| 3 1 | 4 1 | 4 | | -0.279889 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.070829 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.075656 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089544 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.078782 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.070148 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.065492 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068964 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081792 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.064578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.190495
Printed all double excitations greater than 0.060924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2482 %
Double Excitation Contribution : 9.7518 %
||T1||/||T2|| : 3.0421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.920958 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.097802 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.078634 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.085125 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.107228 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.131489 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.107793 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.067488 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.083911 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.066397 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.067209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.189998
Printed all double excitations greater than 0.062456
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
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 0.1464558988 3.9852677315
2 0.2439354703 6.6378218035
3 0.2920565973 7.9472642810
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.632930549905389
@@ 3 2 -7.535450978429617
@@ 3 3 -7.487329851353320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3826 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6174 %
||T1||/||T2|| : 7.7991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.604563 |
| 3 1 | 2 1 | 2 | | 0.653639 |
| 3 1 | 3 1 | 3 | | 0.270301 |
| 3 1 | 4 1 | 4 | | -0.307334 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029254 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030950 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035862 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030545 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.028056 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030041 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033782 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.028437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198376
Printed all double excitations greater than 0.025436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6761 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3239 %
||T1||/||T2|| : 6.4831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.770461 |
| 3 1 | 2 1 | 2 | | 0.498259 |
| 3 1 | 4 1 | 4 | | -0.311034 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043466 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.031447 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.039005 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.045243 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.055123 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046773 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.030897 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.197662
Printed all double excitations greater than 0.030489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6708 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3292 %
||T1||/||T2|| : 6.4756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.344265 |
| 3 1 | 3 1 | 3 | | 0.904954 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.050299 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.032984 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.043485 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.047469 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.055962 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.049530 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.032176 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.034329 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.031371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197657
Printed all double excitations greater than 0.030523
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1071
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 0.2957077885 8.0466182455
2 0.5211945644 14.1824255391
3 0.5660202503 15.4021945015
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.483678660229959
@@ 4 2 -7.258191884318840
@@ 4 3 -7.213366198386270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3085 %
Double Excitation Contribution : 9.6915 %
||T1||/||T2|| : 3.0526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.938001 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.102317 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.074618 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.088230 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.106338 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.123363 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | -0.103489 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.071936 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.076140 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.068470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.190062
Printed all double excitations greater than 0.062262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.7242 %
Double Excitation Contribution : 65.2758 %
||T1||/||T2|| : 0.7294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.119304 |
| 4 1 | 2 1 | 2 | | 0.357284 |
| 4 1 | 3 1 | 3 | | 0.441849 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.220908 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.220908 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.315332 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.185209 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.211087 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.185209 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.211087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8318
Printed all single excitations greater than 0.117854
Printed all double excitations greater than 0.161587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.6343 %
Double Excitation Contribution : 25.3657 %
||T1||/||T2|| : 1.7153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.857421 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.110749 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.141164 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.141164 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.146372 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.108528 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.104617 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.117213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9193
Printed all single excitations greater than 0.172782
Printed all double excitations greater than 0.100729
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2131
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 0.2957512253 8.0478002235
2 0.5517814193 15.0147362015
3 0.5733074194 15.6004884584
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.483635223336028
@@ 4 2 -7.227605029346352
@@ 4 3 -7.206079029333980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5799 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4201 %
||T1||/||T2|| : 6.3499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.974565 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.052600 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.038312 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.045536 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.054249 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.063878 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | 0.053597 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.037371 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.039320 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.031593 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.035670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197565
Printed all double excitations greater than 0.031113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7136 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2864 %
||T1||/||T2|| : 6.5373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.780374 |
| 4 1 | 3 1 | 3 | | 0.578160 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.040904 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.035087 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.042201 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.047360 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.038868 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.034530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197700
Printed all double excitations greater than 0.030242
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5170 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4830 %
||T1||/||T2|| : 6.2669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.589278 |
| 4 1 | 3 1 | 3 | | 0.787569 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.033210 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.037018 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.041678 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.035952 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.041648 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.050357 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | 0.042677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197501
Printed all double excitations greater than 0.031515
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1656
Total number of amplitudes in ccsd : 1700
Iter. 1: Coupled cluster RSTAR energy : -7.7793864486846305
Iter. 1: Coupled cluster CC3 energy : -7.7793864484194106
CC3 energy converged to within 0.10D-07 is -7.779386448419
Final 2-norm of the CC vector function: 5.13531837D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.7396354154
Total RSTAR energy: -7.7793864487
Total CC3 energy: -7.7793864484
+--------------------------------------------+
! 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: 1700
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= 0.238038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1257715013 3.4224166441
2 0.2234248011 6.0796981057
3 0.2380380557 6.4773449908
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.653614947135475
@@ 1 2 -7.555961647284382
@@ 1 3 -7.541348392698620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0259 %
Double Excitation Contribution : 8.9741 %
||T1||/||T2|| : 3.1848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.772224 |
| 1 1 | 3 1 | 3 | | -0.502117 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080153 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.118749 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.086001 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.104674 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.074708 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.066850 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.065335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.190815
Printed all double excitations greater than 0.059914
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2943 %
Double Excitation Contribution : 9.7057 %
||T1||/||T2|| : 3.0501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.195133 |
| 1 1 | 2 1 | 2 | | 0.844831 |
| 1 1 | 3 1 | 3 | | -0.245960 |
| 1 1 | 6 1 | 6 | | 0.225835 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.109170 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.068883 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.108821 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.121797 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.101245 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.072588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.190047
Printed all double excitations greater than 0.062308
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5802 %
Double Excitation Contribution : 8.4198 %
||T1||/||T2|| : 3.2980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.522128 |
| 1 1 | 2 1 | 2 | | 0.330050 |
| 1 1 | 3 1 | 3 | | 0.668430 |
| 1 1 | 7 1 | 7 | | 0.245085 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059168 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.061087 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.064827 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.081987 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.061657 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.060226 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.074731 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.103469 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.069428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.191395
Printed all double excitations greater than 0.058034
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= 0.238038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125772 3.422417
2 0.223425 6.079698
3 0.238038 6.477345
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 -7.541348392699034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0259 %
Double Excitation Contribution : 8.9741 %
||T1||/||T2|| : 3.1848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.772224 |
| 1 1 | 3 1 | 3 | | -0.502117 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080153 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.118749 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.086001 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.104674 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.074708 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.066850 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.065335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.190815
Printed all double excitations greater than 0.059914
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2943 %
Double Excitation Contribution : 9.7057 %
||T1||/||T2|| : 3.0501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.195133 |
| 1 1 | 2 1 | 2 | | 0.844831 |
| 1 1 | 3 1 | 3 | | -0.245960 |
| 1 1 | 6 1 | 6 | | 0.225835 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.109170 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.068883 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.108821 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.121797 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.101245 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.072588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.190047
Printed all double excitations greater than 0.062308
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5802 %
Double Excitation Contribution : 8.4198 %
||T1||/||T2|| : 3.2980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.522128 |
| 1 1 | 2 1 | 2 | | 0.330050 |
| 1 1 | 3 1 | 3 | | 0.668430 |
| 1 1 | 7 1 | 7 | | 0.245085 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059168 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.061087 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.064827 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.081987 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.061657 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.060226 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.074731 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.103469 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.069428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.191395
Printed all double excitations greater than 0.058034
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= 0.223425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125772 3.422417
2 0.223425 6.079698
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.555961647284949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0259 %
Double Excitation Contribution : 8.9741 %
||T1||/||T2|| : 3.1848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.772224 |
| 1 1 | 3 1 | 3 | | -0.502117 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080153 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.118749 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.086001 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.104674 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.074708 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.066850 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.065335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.190815
Printed all double excitations greater than 0.059914
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2943 %
Double Excitation Contribution : 9.7057 %
||T1||/||T2|| : 3.0501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.195133 |
| 1 1 | 2 1 | 2 | | 0.844831 |
| 1 1 | 3 1 | 3 | | -0.245960 |
| 1 1 | 6 1 | 6 | | 0.225835 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.109170 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.068883 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.108821 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.121797 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.101245 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.072588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.190047
Printed all double excitations greater than 0.062308
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.125772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125772 3.422417
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.653614947135405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0259 %
Double Excitation Contribution : 8.9741 %
||T1||/||T2|| : 3.1848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.772224 |
| 1 1 | 3 1 | 3 | | -0.502117 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080153 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.118749 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.086001 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.104674 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.074708 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.066850 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.065335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.190815
Printed all double excitations greater than 0.059914
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3356
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= 0.234211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1120452202 3.0489055357
2 0.2088017271 5.6817840212
3 0.2342113534 6.3732151223
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.667341228222486
@@ 1 2 -7.570584721270301
@@ 1 3 -7.545175095069151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8076 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1924 %
||T1||/||T2|| : 9.1030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.763156 |
| 1 1 | 3 1 | 3 | | -0.527049 |
| 1 1 | 7 1 | 7 | | -0.243560 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023679 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036421 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.034162 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.035186 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.025219 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.023071 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.025638 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.023326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0782 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9218 %
||T1||/||T2|| : 7.1438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.835921 |
| 1 1 | 4 1 | 4 | | -0.317313 |
| 1 1 | 6 1 | 6 | | 0.235271 |
| 1 1 | 7 1 | 7 | | 0.260197 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049929 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.042858 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034561 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.046646 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.043793 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.029145 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.033563 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.028591 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.029105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.198069
Printed all double excitations greater than 0.027726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6215 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3785 %
||T1||/||T2|| : 6.4065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.608460 |
| 1 1 | 3 1 | 3 | | 0.696503 |
| 1 1 | 6 1 | 6 | | -0.205422 |
| 1 1 | 7 1 | 7 | | 0.252811 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.066461 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036366 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.055776 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.038742 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.038214 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.032708 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.035131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.197607
Printed all double excitations greater than 0.030845
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= 0.234211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112045 3.048906
2 0.208802 5.681784
3 0.234211 6.373215
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 -7.545175095069407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8076 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1924 %
||T1||/||T2|| : 9.1030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.763156 |
| 1 1 | 3 1 | 3 | | -0.527049 |
| 1 1 | 7 1 | 7 | | -0.243560 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023679 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036421 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.034162 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.035186 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.025219 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.023071 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.025638 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.023326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0782 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9218 %
||T1||/||T2|| : 7.1438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.835921 |
| 1 1 | 4 1 | 4 | | -0.317313 |
| 1 1 | 6 1 | 6 | | 0.235271 |
| 1 1 | 7 1 | 7 | | 0.260197 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049929 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.042858 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034561 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.046646 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.043793 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.029145 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.033563 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.028591 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.029105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.198069
Printed all double excitations greater than 0.027726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6215 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3785 %
||T1||/||T2|| : 6.4065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.608460 |
| 1 1 | 3 1 | 3 | | 0.696503 |
| 1 1 | 6 1 | 6 | | -0.205422 |
| 1 1 | 7 1 | 7 | | 0.252811 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.066461 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036366 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.055776 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.038742 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.038214 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.032708 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.035131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.197607
Printed all double excitations greater than 0.030845
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= 0.208802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112045 3.048906
2 0.208802 5.681784
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.570584721270217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8076 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1924 %
||T1||/||T2|| : 9.1030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.763156 |
| 1 1 | 3 1 | 3 | | -0.527049 |
| 1 1 | 7 1 | 7 | | -0.243560 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023679 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036421 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.034162 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.035186 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.025219 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.023071 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.025638 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.023326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0782 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9218 %
||T1||/||T2|| : 7.1438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.835921 |
| 1 1 | 4 1 | 4 | | -0.317313 |
| 1 1 | 6 1 | 6 | | 0.235271 |
| 1 1 | 7 1 | 7 | | 0.260197 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049929 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.042858 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034561 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.046646 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.043793 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.029145 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.033563 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.028591 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.029105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.198069
Printed all double excitations greater than 0.027726
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.112045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112045 3.048906
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.667341228222485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8076 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1924 %
||T1||/||T2|| : 9.1030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.763156 |
| 1 1 | 3 1 | 3 | | -0.527049 |
| 1 1 | 7 1 | 7 | | -0.243560 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023679 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036421 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.034162 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.035186 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.025219 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.023071 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.025638 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.023326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021839
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
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= 0.299193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1682461778 4.5782113865
2 0.2516629190 6.8480963790
3 0.2991932034 8.1414612116
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.611140270599432
@@ 2 2 -7.527723529465831
@@ 2 3 -7.480193244987492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0763 %
Double Excitation Contribution : 9.9237 %
||T1||/||T2|| : 3.0128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.686889 |
| 2 1 | 2 1 | 2 | | -0.597370 |
| 2 1 | 4 1 | 4 | | 0.197395 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.079566 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068586 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.079693 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091506 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074446 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.073573 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.063175 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070406 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.077139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.189817
Printed all double excitations greater than 0.063004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7207 %
Double Excitation Contribution : 9.2793 %
||T1||/||T2|| : 3.1268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.648965 |
| 2 1 | 2 1 | 2 | | 0.633733 |
| 2 1 | 4 1 | 4 | | -0.279889 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.070829 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.075656 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089544 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.078782 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.070148 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.065492 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068964 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081792 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.064578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.190495
Printed all double excitations greater than 0.060924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2482 %
Double Excitation Contribution : 9.7518 %
||T1||/||T2|| : 3.0421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.920958 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.097802 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.078634 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.085125 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.107228 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.131489 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.107793 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.067488 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.083911 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.066397 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.067209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.189998
Printed all double excitations greater than 0.062456
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= 0.299193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168246 4.578211
2 0.251663 6.848096
3 0.299193 8.141461
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 -7.480193244987495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0763 %
Double Excitation Contribution : 9.9237 %
||T1||/||T2|| : 3.0128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.686889 |
| 2 1 | 2 1 | 2 | | -0.597370 |
| 2 1 | 4 1 | 4 | | 0.197395 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.079566 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068586 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.079693 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091506 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074446 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.073573 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.063175 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070406 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.077139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.189817
Printed all double excitations greater than 0.063004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7207 %
Double Excitation Contribution : 9.2793 %
||T1||/||T2|| : 3.1268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.648965 |
| 2 1 | 2 1 | 2 | | 0.633733 |
| 2 1 | 4 1 | 4 | | -0.279889 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.070829 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.075656 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089544 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.078782 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.070148 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.065492 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068964 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081792 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.064578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.190495
Printed all double excitations greater than 0.060924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2482 %
Double Excitation Contribution : 9.7518 %
||T1||/||T2|| : 3.0421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.920958 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.097802 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.078634 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.085125 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.107228 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.131489 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.107793 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.067488 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.083911 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.066397 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.067209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.189998
Printed all double excitations greater than 0.062456
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= 0.251663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168246 4.578211
2 0.251663 6.848096
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.527723529465831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0763 %
Double Excitation Contribution : 9.9237 %
||T1||/||T2|| : 3.0128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.686889 |
| 2 1 | 2 1 | 2 | | -0.597370 |
| 2 1 | 4 1 | 4 | | 0.197395 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.079566 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068586 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.079693 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091506 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074446 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.073573 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.063175 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070406 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.077139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.189817
Printed all double excitations greater than 0.063004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7207 %
Double Excitation Contribution : 9.2793 %
||T1||/||T2|| : 3.1268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.648965 |
| 2 1 | 2 1 | 2 | | 0.633733 |
| 2 1 | 4 1 | 4 | | -0.279889 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.070829 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.075656 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089544 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.078782 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.070148 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.065492 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068964 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081792 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.064578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.190495
Printed all double excitations greater than 0.060924
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.168246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168246 4.578211
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.611140270599431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0763 %
Double Excitation Contribution : 9.9237 %
||T1||/||T2|| : 3.0128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.686889 |
| 2 1 | 2 1 | 2 | | -0.597370 |
| 2 1 | 4 1 | 4 | | 0.197395 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.079566 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068586 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.079693 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091506 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074446 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.073573 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.063175 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070406 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.077139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.189817
Printed all double excitations greater than 0.063004
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
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= 0.292057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1464559007 3.9852677829
2 0.2439354732 6.6378218835
3 0.2920566002 7.9472643595
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.632930547749501
@@ 2 2 -7.535450975224975
@@ 2 3 -7.487329848204223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3826 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6174 %
||T1||/||T2|| : 7.7991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.604563 |
| 2 1 | 2 1 | 2 | | 0.653639 |
| 2 1 | 3 1 | 3 | | 0.270301 |
| 2 1 | 4 1 | 4 | | -0.307334 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029254 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030950 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035862 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030545 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.028056 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030041 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033782 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.028437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198376
Printed all double excitations greater than 0.025436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6761 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3239 %
||T1||/||T2|| : 6.4831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.770461 |
| 2 1 | 2 1 | 2 | | 0.498259 |
| 2 1 | 4 1 | 4 | | -0.311034 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043466 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.031447 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.039005 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.045243 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.055123 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046773 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.030897 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.197662
Printed all double excitations greater than 0.030489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6708 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3292 %
||T1||/||T2|| : 6.4756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.344265 |
| 2 1 | 3 1 | 3 | | 0.904954 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.050299 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.032984 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.043485 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.047469 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.055962 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.049530 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.032176 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.034329 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.031371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197657
Printed all double excitations greater than 0.030523
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= 0.292057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146456 3.985268
2 0.243935 6.637822
3 0.292057 7.947264
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 -7.487329848204222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3826 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6174 %
||T1||/||T2|| : 7.7991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.604563 |
| 2 1 | 2 1 | 2 | | 0.653639 |
| 2 1 | 3 1 | 3 | | 0.270301 |
| 2 1 | 4 1 | 4 | | -0.307334 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029254 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030950 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035862 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030545 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.028056 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030041 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033782 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.028437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198376
Printed all double excitations greater than 0.025436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6761 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3239 %
||T1||/||T2|| : 6.4831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.770461 |
| 2 1 | 2 1 | 2 | | 0.498259 |
| 2 1 | 4 1 | 4 | | -0.311034 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043466 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.031447 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.039005 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.045243 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.055123 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046773 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.030897 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.197662
Printed all double excitations greater than 0.030489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6708 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3292 %
||T1||/||T2|| : 6.4756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.344265 |
| 2 1 | 3 1 | 3 | | 0.904954 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.050299 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.032984 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.043485 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.047469 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.055962 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.049530 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.032176 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.034329 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.031371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197657
Printed all double excitations greater than 0.030523
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= 0.243935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146456 3.985268
2 0.243935 6.637822
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.535450975224975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3826 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6174 %
||T1||/||T2|| : 7.7991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.604563 |
| 2 1 | 2 1 | 2 | | 0.653639 |
| 2 1 | 3 1 | 3 | | 0.270301 |
| 2 1 | 4 1 | 4 | | -0.307334 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029254 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030950 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035862 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030545 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.028056 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030041 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033782 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.028437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198376
Printed all double excitations greater than 0.025436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6761 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3239 %
||T1||/||T2|| : 6.4831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.770461 |
| 2 1 | 2 1 | 2 | | 0.498259 |
| 2 1 | 4 1 | 4 | | -0.311034 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043466 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.031447 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.039005 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.045243 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.055123 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046773 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.030897 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.197662
Printed all double excitations greater than 0.030489
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.146456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146456 3.985268
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.632930547749501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3826 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6174 %
||T1||/||T2|| : 7.7991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.604563 |
| 2 1 | 2 1 | 2 | | 0.653639 |
| 2 1 | 3 1 | 3 | | 0.270301 |
| 2 1 | 4 1 | 4 | | -0.307334 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029254 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030950 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035862 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030545 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.028056 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030041 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033782 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.028437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198376
Printed all double excitations greater than 0.025436
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
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= 0.299193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1682461778 4.5782113865
2 0.2516629190 6.8480963790
3 0.2991932034 8.1414612116
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.611140270599432
@@ 3 2 -7.527723529465836
@@ 3 3 -7.480193244987539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0763 %
Double Excitation Contribution : 9.9237 %
||T1||/||T2|| : 3.0128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.686889 |
| 3 1 | 2 1 | 2 | | -0.597370 |
| 3 1 | 4 1 | 4 | | 0.197395 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.079566 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068586 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.079693 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091506 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074446 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.073573 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.063175 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070406 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.077139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.189817
Printed all double excitations greater than 0.063004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7207 %
Double Excitation Contribution : 9.2793 %
||T1||/||T2|| : 3.1268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.648965 |
| 3 1 | 2 1 | 2 | | 0.633733 |
| 3 1 | 4 1 | 4 | | -0.279889 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.070829 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.075656 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089544 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.078782 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.070148 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.065492 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068964 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081792 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.064578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.190495
Printed all double excitations greater than 0.060924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2482 %
Double Excitation Contribution : 9.7518 %
||T1||/||T2|| : 3.0421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.920958 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.097802 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.078634 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.085125 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.107228 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.131489 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.107793 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.067488 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.083911 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.066397 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.067209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.189998
Printed all double excitations greater than 0.062456
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= 0.299193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168246 4.578211
2 0.251663 6.848096
3 0.299193 8.141461
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 -7.480193244987540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0763 %
Double Excitation Contribution : 9.9237 %
||T1||/||T2|| : 3.0128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.686889 |
| 3 1 | 2 1 | 2 | | -0.597370 |
| 3 1 | 4 1 | 4 | | 0.197395 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.079566 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068586 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.079693 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091506 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074446 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.073573 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.063175 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070406 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.077139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.189817
Printed all double excitations greater than 0.063004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7207 %
Double Excitation Contribution : 9.2793 %
||T1||/||T2|| : 3.1268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.648965 |
| 3 1 | 2 1 | 2 | | 0.633733 |
| 3 1 | 4 1 | 4 | | -0.279889 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.070829 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.075656 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089544 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.078782 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.070148 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.065492 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068964 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081792 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.064578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.190495
Printed all double excitations greater than 0.060924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2482 %
Double Excitation Contribution : 9.7518 %
||T1||/||T2|| : 3.0421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.920958 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.097802 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.078634 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.085125 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.107228 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.131489 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.107793 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.067488 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.083911 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.066397 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.067209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.189998
Printed all double excitations greater than 0.062456
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= 0.251663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168246 4.578211
2 0.251663 6.848096
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.527723529465835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0763 %
Double Excitation Contribution : 9.9237 %
||T1||/||T2|| : 3.0128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.686889 |
| 3 1 | 2 1 | 2 | | -0.597370 |
| 3 1 | 4 1 | 4 | | 0.197395 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.079566 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068586 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.079693 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091506 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074446 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.073573 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.063175 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070406 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.077139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.189817
Printed all double excitations greater than 0.063004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7207 %
Double Excitation Contribution : 9.2793 %
||T1||/||T2|| : 3.1268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.648965 |
| 3 1 | 2 1 | 2 | | 0.633733 |
| 3 1 | 4 1 | 4 | | -0.279889 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.070829 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.075656 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089544 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.078782 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.070148 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.065492 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068964 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081792 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.064578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.190495
Printed all double excitations greater than 0.060924
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.168246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168246 4.578211
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.611140270599432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0763 %
Double Excitation Contribution : 9.9237 %
||T1||/||T2|| : 3.0128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.686889 |
| 3 1 | 2 1 | 2 | | -0.597370 |
| 3 1 | 4 1 | 4 | | 0.197395 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.079566 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068586 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.079693 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091506 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074446 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.073573 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.063175 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070406 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.077139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.189817
Printed all double excitations greater than 0.063004
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
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= 0.292057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1464559007 3.9852677829
2 0.2439354732 6.6378218835
3 0.2920566002 7.9472643595
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.632930547749501
@@ 3 2 -7.535450975224979
@@ 3 3 -7.487329848204259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3826 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6174 %
||T1||/||T2|| : 7.7991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.604563 |
| 3 1 | 2 1 | 2 | | 0.653639 |
| 3 1 | 3 1 | 3 | | 0.270301 |
| 3 1 | 4 1 | 4 | | -0.307334 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029254 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030950 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035862 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030545 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.028056 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030041 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033782 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.028437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198376
Printed all double excitations greater than 0.025436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6761 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3239 %
||T1||/||T2|| : 6.4831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.770461 |
| 3 1 | 2 1 | 2 | | 0.498259 |
| 3 1 | 4 1 | 4 | | -0.311034 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043466 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.031447 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.039005 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.045243 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.055123 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046773 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.030897 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.197662
Printed all double excitations greater than 0.030489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6708 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3292 %
||T1||/||T2|| : 6.4756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.344265 |
| 3 1 | 3 1 | 3 | | 0.904954 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.050299 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.032984 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.043485 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.047469 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.055962 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.049530 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.032176 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.034329 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.031371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197657
Printed all double excitations greater than 0.030523
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= 0.292057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146456 3.985268
2 0.243935 6.637822
3 0.292057 7.947264
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 -7.487329848204257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3826 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6174 %
||T1||/||T2|| : 7.7991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.604563 |
| 3 1 | 2 1 | 2 | | 0.653639 |
| 3 1 | 3 1 | 3 | | 0.270301 |
| 3 1 | 4 1 | 4 | | -0.307334 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029254 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030950 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035862 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030545 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.028056 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030041 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033782 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.028437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198376
Printed all double excitations greater than 0.025436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6761 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3239 %
||T1||/||T2|| : 6.4831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.770461 |
| 3 1 | 2 1 | 2 | | 0.498259 |
| 3 1 | 4 1 | 4 | | -0.311034 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043466 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.031447 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.039005 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.045243 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.055123 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046773 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.030897 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.197662
Printed all double excitations greater than 0.030489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6708 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3292 %
||T1||/||T2|| : 6.4756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.344265 |
| 3 1 | 3 1 | 3 | | 0.904954 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.050299 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.032984 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.043485 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.047469 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.055962 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.049530 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.032176 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.034329 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.031371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197657
Printed all double excitations greater than 0.030523
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= 0.243935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146456 3.985268
2 0.243935 6.637822
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.535450975224978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3826 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6174 %
||T1||/||T2|| : 7.7991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.604563 |
| 3 1 | 2 1 | 2 | | 0.653639 |
| 3 1 | 3 1 | 3 | | 0.270301 |
| 3 1 | 4 1 | 4 | | -0.307334 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029254 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030950 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035862 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030545 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.028056 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030041 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033782 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.028437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198376
Printed all double excitations greater than 0.025436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6761 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3239 %
||T1||/||T2|| : 6.4831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.770461 |
| 3 1 | 2 1 | 2 | | 0.498259 |
| 3 1 | 4 1 | 4 | | -0.311034 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043466 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.031447 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.039005 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.045243 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.055123 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046773 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.030897 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.197662
Printed all double excitations greater than 0.030489
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.146456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146456 3.985268
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.632930547749501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3826 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6174 %
||T1||/||T2|| : 7.7991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.604563 |
| 3 1 | 2 1 | 2 | | 0.653639 |
| 3 1 | 3 1 | 3 | | 0.270301 |
| 3 1 | 4 1 | 4 | | -0.307334 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029254 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030950 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035862 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030545 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.028056 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030041 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033782 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.028437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198376
Printed all double excitations greater than 0.025436
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1071
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= 0.566020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2957077897 8.0466182791
2 0.5211945644 14.1824255391
3 0.5660202514 15.4021945308
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.483678658730772
@@ 4 2 -7.258191884052280
@@ 4 3 -7.213366197045593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3085 %
Double Excitation Contribution : 9.6915 %
||T1||/||T2|| : 3.0526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.938001 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.102317 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.074618 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.088230 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.106338 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.123363 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | -0.103489 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.071936 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.076140 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.068470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.190062
Printed all double excitations greater than 0.062262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.7242 %
Double Excitation Contribution : 65.2758 %
||T1||/||T2|| : 0.7294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.119304 |
| 4 1 | 2 1 | 2 | | 0.357284 |
| 4 1 | 3 1 | 3 | | 0.441849 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.220908 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.220908 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.315332 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.185209 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.211087 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.185209 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.211087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8318
Printed all single excitations greater than 0.117854
Printed all double excitations greater than 0.161587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.6343 %
Double Excitation Contribution : 25.3657 %
||T1||/||T2|| : 1.7153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.857421 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.110749 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.141164 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.141164 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.146372 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.108528 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.104617 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.117213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9193
Printed all single excitations greater than 0.172782
Printed all double excitations greater than 0.100729
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= 0.566020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295708 8.046618
2 0.521195 14.182426
3 0.566020 15.402195
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.213366197045598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3085 %
Double Excitation Contribution : 9.6915 %
||T1||/||T2|| : 3.0526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.938001 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.102317 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.074618 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.088230 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.106338 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.123363 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | -0.103489 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.071936 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.076140 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.068470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.190062
Printed all double excitations greater than 0.062262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.7242 %
Double Excitation Contribution : 65.2758 %
||T1||/||T2|| : 0.7294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.119304 |
| 4 1 | 2 1 | 2 | | 0.357284 |
| 4 1 | 3 1 | 3 | | 0.441849 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.220908 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.220908 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.315332 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.185209 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.211087 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.185209 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.211087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8318
Printed all single excitations greater than 0.117854
Printed all double excitations greater than 0.161587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.6343 %
Double Excitation Contribution : 25.3657 %
||T1||/||T2|| : 1.7153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.857421 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.110749 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.141164 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.141164 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.146372 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.108528 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.104617 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.117213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9193
Printed all single excitations greater than 0.172782
Printed all double excitations greater than 0.100729
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= 0.521195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295708 8.046618
2 0.521195 14.182426
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.258191884052280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3085 %
Double Excitation Contribution : 9.6915 %
||T1||/||T2|| : 3.0526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.938001 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.102317 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.074618 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.088230 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.106338 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.123363 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | -0.103489 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.071936 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.076140 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.068470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.190062
Printed all double excitations greater than 0.062262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.7242 %
Double Excitation Contribution : 65.2758 %
||T1||/||T2|| : 0.7294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.119304 |
| 4 1 | 2 1 | 2 | | 0.357284 |
| 4 1 | 3 1 | 3 | | 0.441849 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.220908 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.220908 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.315332 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.185209 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.211087 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.185209 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.211087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8318
Printed all single excitations greater than 0.117854
Printed all double excitations greater than 0.161587
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295708 8.046618
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.483678658730771
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3085 %
Double Excitation Contribution : 9.6915 %
||T1||/||T2|| : 3.0526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.938001 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.102317 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.074618 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.088230 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.106338 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.123363 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | -0.103489 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.071936 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.076140 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.068470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.190062
Printed all double excitations greater than 0.062262
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2131
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= 0.573307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2957512283 8.0478003035
2 0.5517814221 15.0147362757
3 0.5733074222 15.6004885355
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.483635220130346
@@ 4 2 -7.227605026355926
@@ 4 3 -7.206079026233934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5799 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4201 %
||T1||/||T2|| : 6.3499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.974565 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.052600 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.038312 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.045536 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.054249 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.063878 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | 0.053597 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.037371 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.039320 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.031593 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.035670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197565
Printed all double excitations greater than 0.031113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7136 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2864 %
||T1||/||T2|| : 6.5373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.780374 |
| 4 1 | 3 1 | 3 | | 0.578160 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.040904 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.035087 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.042201 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.047360 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.038868 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.034530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197700
Printed all double excitations greater than 0.030242
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5170 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4830 %
||T1||/||T2|| : 6.2669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.589278 |
| 4 1 | 3 1 | 3 | | 0.787569 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.033210 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.037018 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.041678 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.035952 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.041648 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.050357 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | 0.042677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197501
Printed all double excitations greater than 0.031515
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= 0.573307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295751 8.047800
2 0.551781 15.014736
3 0.573307 15.600489
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 -7.206079026233935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5799 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4201 %
||T1||/||T2|| : 6.3499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.974565 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.052600 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.038312 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.045536 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.054249 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.063878 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | 0.053597 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.037371 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.039320 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.031593 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.035670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197565
Printed all double excitations greater than 0.031113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7136 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2864 %
||T1||/||T2|| : 6.5373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.780374 |
| 4 1 | 3 1 | 3 | | 0.578160 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.040904 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.035087 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.042201 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.047360 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.038868 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.034530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197700
Printed all double excitations greater than 0.030242
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5170 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4830 %
||T1||/||T2|| : 6.2669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.589278 |
| 4 1 | 3 1 | 3 | | 0.787569 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.033210 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.037018 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.041678 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.035952 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.041648 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.050357 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | 0.042677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197501
Printed all double excitations greater than 0.031515
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= 0.551781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295751 8.047800
2 0.551781 15.014736
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.227605026355928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5799 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4201 %
||T1||/||T2|| : 6.3499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.974565 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.052600 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.038312 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.045536 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.054249 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.063878 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | 0.053597 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.037371 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.039320 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.031593 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.035670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197565
Printed all double excitations greater than 0.031113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7136 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2864 %
||T1||/||T2|| : 6.5373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.780374 |
| 4 1 | 3 1 | 3 | | 0.578160 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.040904 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.035087 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.042201 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.047360 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.038868 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.034530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197700
Printed all double excitations greater than 0.030242
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295751 8.047800
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.483635220130345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5799 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4201 %
||T1||/||T2|| : 6.3499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.974565 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.052600 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.038312 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.045536 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.054249 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.063878 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | 0.053597 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.037371 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.039320 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.031593 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.035670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197565
Printed all double excitations greater than 0.031113
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.7396354154
Total MP2 energy: -7.7706521463
Total CC2 energy: -7.7707125039
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1346857 | 3.66498 | 29560.093 | 96.63 |
| ^1A1 | 2 | 0.2314454 | 6.29795 | 50796.401 | 95.36 |
| ^1A1 | 3 | 0.2441930 | 6.64483 | 53594.159 | 95.82 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1142355 | 3.10851 | 25071.794 | 99.54 |
| ^3A1 | 2 | 0.2139889 | 5.82293 | 46965.136 | 99.22 |
| ^3A1 | 3 | 0.2399621 | 6.52970 | 52665.593 | 98.82 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1776728 | 4.83472 | 38994.670 | 95.64 |
| ^1B1 | 2 | 0.2583305 | 7.02953 | 56696.990 | 95.37 |
| ^1B1 | 3 | 0.3086869 | 8.39980 | 67748.934 | 95.64 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1510138 | 4.10929 | 33143.689 | 99.51 |
| ^3B1 | 2 | 0.2495809 | 6.79144 | 54776.677 | 98.86 |
| ^3B1 | 3 | 0.3003975 | 8.17423 | 65929.637 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1776728 | 4.83472 | 38994.670 | 95.64 |
| ^1B2 | 2 | 0.2583305 | 7.02953 | 56696.990 | 95.37 |
| ^1B2 | 3 | 0.3086869 | 8.39980 | 67748.934 | 95.64 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1510138 | 4.10929 | 33143.689 | 99.51 |
| ^3B2 | 2 | 0.2495809 | 6.79144 | 54776.677 | 98.86 |
| ^3B2 | 3 | 0.3003975 | 8.17423 | 65929.637 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3039789 | 8.27169 | 66715.657 | 95.37 |
| ^1A2 | 2 | 0.5608551 | 15.26164 | 123093.471 | 95.00 |
| ^1A2 | 3 | 0.5844597 | 15.90396 | 128274.081 | 95.55 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3049235 | 8.29739 | 66922.967 | 99.07 |
| ^3A2 | 2 | 0.5604935 | 15.25181 | 123014.112 | 99.18 |
| ^3A2 | 3 | 0.5836991 | 15.88326 | 128107.141 | 99.18 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.6360268110
2 ^1A1 -7.5392670702
3 ^1A1 -7.5265195458
1 ^3A1 -7.6564770058
2 ^3A1 -7.5567235950
3 ^3A1 -7.5307504056
1 ^1B1 -7.5930397137
2 ^1B1 -7.5123820090
3 ^1B1 -7.4620256434
1 ^3B1 -7.6196987453
2 ^3B1 -7.5211315968
3 ^3B1 -7.4703149701
1 ^1B2 -7.5930397137
2 ^1B2 -7.5123820090
3 ^1B2 -7.4620256434
1 ^3B2 -7.6196987453
2 ^3B2 -7.5211315968
3 ^3B2 -7.4703149701
1 ^1A2 -7.4667335998
2 ^1A2 -7.2098573755
3 ^1A2 -7.1862527797
1 ^3A2 -7.4657890279
2 ^3A2 -7.2102189634
3 ^3A2 -7.1870134142
Total SCF energy: -7.7396354154
Total RSTAR energy: -7.7707125039
Total CCSD energy: -7.7793864487
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1257715 | 3.42242 | 27603.653 | 91.03 |
| ^1A1 | 2 | 0.2234248 | 6.07970 | 49036.075 | 90.29 |
| ^1A1 | 3 | 0.2380381 | 6.47734 | 52243.314 | 91.58 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1120452 | 3.04891 | 24591.083 | 98.81 |
| ^3A1 | 2 | 0.2088017 | 5.68178 | 45826.681 | 98.08 |
| ^3A1 | 3 | 0.2342114 | 6.37322 | 51403.449 | 97.62 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1682462 | 4.57821 | 36925.767 | 90.08 |
| ^1B1 | 2 | 0.2516629 | 6.84810 | 55233.626 | 90.72 |
| ^1B1 | 3 | 0.2991932 | 8.14146 | 65665.317 | 90.25 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1464559 | 3.98527 | 32143.354 | 98.38 |
| ^3B1 | 2 | 0.2439355 | 6.63782 | 53537.647 | 97.68 |
| ^3B1 | 3 | 0.2920566 | 7.94726 | 64099.013 | 97.67 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1682462 | 4.57821 | 36925.767 | 90.08 |
| ^1B2 | 2 | 0.2516629 | 6.84810 | 55233.626 | 90.72 |
| ^1B2 | 3 | 0.2991932 | 8.14146 | 65665.317 | 90.25 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1464559 | 3.98527 | 32143.354 | 98.38 |
| ^3B2 | 2 | 0.2439355 | 6.63782 | 53537.647 | 97.68 |
| ^3B2 | 3 | 0.2920566 | 7.94726 | 64099.013 | 97.67 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2957078 | 8.04662 | 64900.357 | 90.31 |
| ^1A2 | 2 | 0.5211946 | 14.18243 | 114388.984 | 34.72 |
| ^1A2 | 3 | 0.5660203 | 15.40219 | 124227.085 | 74.63 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2957512 | 8.04780 | 64909.891 | 97.58 |
| ^3A2 | 2 | 0.5517814 | 15.01474 | 121102.022 | 97.71 |
| ^3A2 | 3 | 0.5733074 | 15.60049 | 125826.433 | 97.52 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.6536149503
2 ^1A1 -7.5559616495
3 ^1A1 -7.5413483952
1 ^3A1 -7.6673412285
2 ^3A1 -7.5705847238
3 ^3A1 -7.5451750984
1 ^1B1 -7.6111402722
2 ^1B1 -7.5277235310
3 ^1B1 -7.4801932465
1 ^3B1 -7.6329305499
2 ^3B1 -7.5354509784
3 ^3B1 -7.4873298514
1 ^1B2 -7.6111402722
2 ^1B2 -7.5277235310
3 ^1B2 -7.4801932465
1 ^3B2 -7.6329305499
2 ^3B2 -7.5354509784
3 ^3B2 -7.4873298514
1 ^1A2 -7.4836786602
2 ^1A2 -7.2581918843
3 ^1A2 -7.2133661984
1 ^3A2 -7.4836352233
2 ^3A2 -7.2276050293
3 ^3A2 -7.2060790293
Total SCF energy: -7.7396354154
Total RSTAR energy: -7.7793864487
Total CC3 energy: -7.7793864484
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1257715 | 3.42242 | 27603.654 | 91.03 |
| ^1A1 | 2 | 0.2234248 | 6.07970 | 49036.075 | 90.29 |
| ^1A1 | 3 | 0.2380381 | 6.47734 | 52243.314 | 91.58 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1120452 | 3.04891 | 24591.083 | 98.81 |
| ^3A1 | 2 | 0.2088017 | 5.68178 | 45826.682 | 98.08 |
| ^3A1 | 3 | 0.2342114 | 6.37322 | 51403.450 | 97.62 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1682462 | 4.57821 | 36925.768 | 90.08 |
| ^1B1 | 2 | 0.2516629 | 6.84810 | 55233.626 | 90.72 |
| ^1B1 | 3 | 0.2991932 | 8.14146 | 65665.317 | 90.25 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1464559 | 3.98527 | 32143.355 | 98.38 |
| ^3B1 | 2 | 0.2439355 | 6.63782 | 53537.648 | 97.68 |
| ^3B1 | 3 | 0.2920566 | 7.94726 | 64099.014 | 97.67 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1682462 | 4.57821 | 36925.768 | 90.08 |
| ^1B2 | 2 | 0.2516629 | 6.84810 | 55233.626 | 90.72 |
| ^1B2 | 3 | 0.2991932 | 8.14146 | 65665.317 | 90.25 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1464559 | 3.98527 | 32143.355 | 98.38 |
| ^3B2 | 2 | 0.2439355 | 6.63782 | 53537.648 | 97.68 |
| ^3B2 | 3 | 0.2920566 | 7.94726 | 64099.014 | 97.67 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2957078 | 8.04662 | 64900.358 | 90.31 |
| ^1A2 | 2 | 0.5211946 | 14.18243 | 114388.984 | 34.72 |
| ^1A2 | 3 | 0.5660203 | 15.40219 | 124227.085 | 74.63 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2957512 | 8.04780 | 64909.891 | 97.58 |
| ^3A2 | 2 | 0.5517814 | 15.01474 | 121102.023 | 97.71 |
| ^3A2 | 3 | 0.5733074 | 15.60049 | 125826.434 | 97.52 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.6536149471
2 ^1A1 -7.5559616473
3 ^1A1 -7.5413483927
1 ^3A1 -7.6673412282
2 ^3A1 -7.5705847213
3 ^3A1 -7.5451750951
1 ^1B1 -7.6111402706
2 ^1B1 -7.5277235295
3 ^1B1 -7.4801932450
1 ^3B1 -7.6329305477
2 ^3B1 -7.5354509752
3 ^3B1 -7.4873298482
1 ^1B2 -7.6111402706
2 ^1B2 -7.5277235295
3 ^1B2 -7.4801932450
1 ^3B2 -7.6329305477
2 ^3B2 -7.5354509752
3 ^3B2 -7.4873298482
1 ^1A2 -7.4836786587
2 ^1A2 -7.2581918841
3 ^1A2 -7.2133661970
1 ^3A2 -7.4836352201
2 ^3A2 -7.2276050264
3 ^3A2 -7.2060790262
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 814.063 215.181
Date and time (Linux) : Sat Jan 18 07:30:30 2020
Host name : nazare101
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 minutes 38 seconds
Total wall time used in DALTON: 3 minutes 36 seconds
Date and time (Linux) : Sat Jan 18 07:30:30 2020
Host name : nazare101
Reference in New Issue Copy Permalink