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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 07:26:53 2020
Host name : cribbar001
* 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 1.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
3 : 0.00000000 0.00000000 -0.16328518 Isotope 1
1 : 0.00000000 0.00000000 1.13671482 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
H 1.007825
Total mass: 8.023830 amu
Natural abundance: 92.486 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 4.0000 120 105
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.1632851768
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1367148232
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 0.687930 0.000000
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 1 0
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.687930
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.417044 0.000000 1.000000 0.000000
IC 0.417044 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1211811.11 MHz ( 40.421667 cm-1)
@ Nuclear repulsion energy : 2.307692307692 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 46 24 24 11
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li s 5
6 Li pz 8
7 Li pz 11
8 Li pz 14
9 Li pz 17
10 Li dxx 18
11 Li dyy 21
12 Li dzz 23
13 Li dxx 24
14 Li dyy 27
15 Li dzz 29
16 Li dxx 30
17 Li dyy 33
18 Li dzz 35
19 Li fxxz 38
20 Li fyyz 43
21 Li fzzz 45
22 Li fxxz 48
23 Li fyyz 53
24 Li fzzz 55
25 Li g500 56
26 Li g500 59
27 Li g500 61
28 Li g500 66
29 Li g500 68
30 Li g500 70
31 H s 71
32 H s 72
33 H s 73
34 H s 74
35 H pz 77
36 H pz 80
37 H pz 83
38 H dxx 84
39 H dyy 87
40 H dzz 89
41 H dxx 90
42 H dyy 93
43 H dzz 95
44 H fxxz 98
45 H fyyz 103
46 H fzzz 105
Symmetry B1 ( 2)
47 Li px 6
48 Li px 9
49 Li px 12
50 Li px 15
51 Li dxz 20
52 Li dxz 26
53 Li dxz 32
54 Li fxxx 36
55 Li fxyy 39
56 Li fxzz 41
57 Li fxxx 46
58 Li fxyy 49
59 Li fxzz 51
60 Li g500 58
61 Li g500 63
62 Li g500 65
63 H px 75
64 H px 78
65 H px 81
66 H dxz 86
67 H dxz 92
68 H fxxx 96
69 H fxyy 99
70 H fxzz 101
Symmetry B2 ( 3)
71 Li py 7
72 Li py 10
73 Li py 13
74 Li py 16
75 Li dyz 22
76 Li dyz 28
77 Li dyz 34
78 Li fxxy 37
79 Li fyyy 42
80 Li fyzz 44
81 Li fxxy 47
82 Li fyyy 52
83 Li fyzz 54
84 Li g500 60
85 Li g500 67
86 Li g500 69
87 H py 76
88 H py 79
89 H py 82
90 H dyz 88
91 H dyz 94
92 H fxxy 97
93 H fyyy 102
94 H fyzz 104
Symmetry A2 ( 4)
95 Li dxy 19
96 Li dxy 25
97 Li dxy 31
98 Li fxyz 40
99 Li fxyz 50
100 Li g500 57
101 Li g500 62
102 Li g500 64
103 H dxy 85
104 H dxy 91
105 H fxyz 100
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.64685929 1.64415222 5.48430147
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% )
HERMIT - Megabytes written: 40.878
Time used in TWOINT is 1.52 seconds
Total CPU time used in HERMIT: 1.73 seconds
Total wall time used in HERMIT: 0.58 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 4 1 1 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-2.584574 -0.495387 -0.153253 -0.070786
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Sat Jan 18 07:26:54 2020
Host name : cribbar001
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 0.78 seconds
WALL time used in FORMSUP is 0.24 seconds
@ 1 -7.52942252778 1.53D+00 -7.53D+00 2 0 0 0
Virial theorem: -V/T = 1.825639
@ MULPOP Li 0.56; H -0.56;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.59623800509 2.54D-01 -6.68D-02 2 0 0 0
Virial theorem: -V/T = 1.873264
@ MULPOP Li 0.13; H -0.13;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.60440179274 7.65D-02 -8.16D-03 2 0 0 0
Virial theorem: -V/T = 1.878335
@ MULPOP Li 0.12; H -0.12;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.60659225924 3.30D-02 -2.19D-03 2 0 0 0
Virial theorem: -V/T = 1.879843
@ MULPOP Li 0.17; H -0.17;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.60733057129 7.81D-03 -7.38D-04 2 0 0 0
Virial theorem: -V/T = 1.880480
@ MULPOP Li 0.21; H -0.21;
-----------------------------------------------------------------------------
@ 6 -7.60738628080 1.40D-03 -5.57D-05 2 0 0 0
Virial theorem: -V/T = 1.880523
@ MULPOP Li 0.21; H -0.21;
-----------------------------------------------------------------------------
@ 7 -7.60738797845 1.96D-04 -1.70D-06 2 0 0 0
Virial theorem: -V/T = 1.880555
@ MULPOP Li 0.21; H -0.21;
-----------------------------------------------------------------------------
@ 8 -7.60738799223 2.75D-05 -1.38D-08 2 0 0 0
Virial theorem: -V/T = 1.880552
@ MULPOP Li 0.21; H -0.21;
-----------------------------------------------------------------------------
@ 9 -7.60738799248 3.08D-06 -2.41D-10 2 0 0 0
Virial theorem: -V/T = 1.880553
@ MULPOP Li 0.21; H -0.21;
-----------------------------------------------------------------------------
@ 10 -7.60738799248 6.62D-07 -3.57D-12 2 0 0 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -7.607387992480 6.62D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 4
Orbital occupations : 2 0 0 0
Sym Hartree-Fock orbital energies
1 A1 -2.55607978 -0.29880924 -0.00028614 0.04901094 0.05613513
0.14715186 0.17186590 0.17969759 0.18301856 0.35660244
0.39401531 0.44775268 0.46092431 0.46371835 0.50839534
0.69049056 0.80673265 0.93413025 0.99877704 1.03102557
1.17536030 1.23654751
2 B1 0.03097868 0.10113384 0.17760876 0.26749789 0.45335684
0.49585914 0.50555435 0.59870874 0.97481365 1.15868225
1.24014854 1.25314868 1.27811969 1.35515649 1.80766861
2.01243728 2.89255631 3.61230907 4.55695592 5.63383202
3 B2 0.03097868 0.10113384 0.17760876 0.26749789 0.45335684
0.49585914 0.50555435 0.59870874 0.97481365 1.15868225
1.24014854 1.25314868 1.27811969 1.35515649 1.80766861
2.01243728 2.89255631 3.61230907 4.55695592 5.63383202
4 A2 0.17186590 0.46092431 0.50839534 0.99877704 1.23654751
1.25335678 1.32229144 1.96568427 3.16503368 6.31966213
8.88365758
E(LUMO) : -0.00028614 au (symmetry 1)
- E(HOMO) : -0.29880924 au (symmetry 1)
------------------------------------------
gap : 0.29852310 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.463 0.407
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.607387992480
@ Nuclear repulsion: 2.307692307692
@ Electronic energy: -9.915080300172
@ Final gradient norm: 0.000000661793
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : cribbar001
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 18Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.9911 0.0315 -0.0033 -0.0064 0.0324 -0.0541 -0.0000
2 Li :s 0.0076 0.4671 0.0359 0.0403 -0.0303 0.0105 -0.0000
3 Li :s 0.0845 -0.0252 13.3167 -11.5035 42.6964 48.0274 -0.0000
4 Li :s 0.1156 0.4127 -20.9509 33.3548 -65.2852 -85.9482 0.0000
5 Li :s -0.0037 0.0138 2.6709 -3.8485 5.8501 5.2641 -0.0000
6 Li :pz 0.0288 0.1898 -0.0644 0.0380 0.0542 0.0006 -0.0000
7 Li :pz 0.0094 0.0317 -0.2406 2.5630 0.3435 -6.3987 0.0000
8 Li :pz -0.0004 0.0556 0.2401 1.6071 2.0024 -0.6902 -0.0000
9 Li :pz -0.0000 0.0024 -0.5551 -1.4061 -1.0508 0.5662 0.0000
10 Li :dxx -0.0080 -0.0061 0.0000 -0.0523 -0.0032 0.1069 0.4113
11 Li :dyy -0.0080 -0.0061 0.0000 -0.0523 -0.0032 0.1069 -0.4113
12 Li :dzz -0.0001 0.0009 -0.0791 -0.0024 -0.2800 -0.4187 0.0000
13 Li :dxx -0.0296 0.0028 0.3537 -0.3999 0.7987 3.0631 -1.8412
14 Li :dyy -0.0296 0.0028 0.3537 -0.3999 0.7987 3.0631 1.8412
15 Li :dzz -0.0282 0.0063 0.4919 -0.2653 1.6149 2.6053 -0.0000
16 Li :dxx -0.0176 -0.0316 2.3596 -3.7009 7.4092 10.1131 0.9105
17 Li :dyy -0.0176 -0.0316 2.3596 -3.7009 7.4092 10.1131 -0.9105
18 Li :dzz -0.0186 -0.0301 2.5783 -3.3054 7.8341 11.7376 -0.0000
19 Li :fxxz -0.0008 0.0106 0.0480 -0.0703 0.1143 0.5039 0.0140
20 Li :fyyz -0.0008 0.0106 0.0480 -0.0703 0.1143 0.5039 -0.0140
21 Li :fzzz -0.0002 0.0107 0.0336 -0.0827 0.0788 0.3640 -0.0000
22 Li :fxxz -0.0013 0.0095 0.0962 -0.1110 0.2269 1.1116 -0.0417
23 Li :fyyz -0.0013 0.0095 0.0962 -0.1110 0.2269 1.1116 0.0417
24 Li :fzzz -0.0018 0.0082 0.1317 -0.0534 0.3354 1.2028 -0.0000
25 Li :g500 0.0006 -0.0003 -0.0076 -0.0027 -0.0131 -0.0577 0.1401
26 Li :g500 0.0011 -0.0007 -0.0152 -0.0055 -0.0262 -0.1155 -0.0000
27 Li :g500 0.0008 -0.0015 -0.0241 -0.0020 -0.0829 -0.1120 0.1403
28 Li :g500 0.0006 -0.0003 -0.0076 -0.0027 -0.0131 -0.0577 -0.1401
29 Li :g500 0.0008 -0.0015 -0.0241 -0.0020 -0.0829 -0.1120 -0.1403
30 Li :g500 0.0003 -0.0011 -0.0145 -0.0002 -0.0633 -0.0540 0.0000
31 H :s 0.2840 0.9002 -0.1536 0.1390 0.1770 0.1592 0.0000
32 H :s -0.0740 -0.0219 0.0844 -0.0423 0.1618 0.5260 -0.0000
33 H :s -0.1703 -0.1083 0.5377 -1.2563 1.0012 7.1083 -0.0000
34 H :s -0.0632 -0.0516 -3.2297 -5.7404 -10.3381 -14.6994 0.0000
35 H :pz -0.0217 0.0010 0.0073 -0.0486 -0.0004 0.1270 -0.0000
36 H :pz 0.0459 -0.0163 -0.0273 0.1893 -0.0178 -0.5332 0.0000
37 H :pz 0.0146 0.0007 -0.1459 0.2282 -0.3554 -1.0886 0.0000
41 H :dxx -0.0038 -0.0006 0.0130 0.0005 0.0286 0.0630 -0.0009
42 H :dyy -0.0038 -0.0006 0.0130 0.0005 0.0286 0.0630 0.0009
43 H :dzz -0.0092 -0.0018 0.0145 -0.0147 0.0313 0.0773 -0.0000
44 H :fxxz -0.0041 0.0006 0.0019 -0.0175 -0.0003 0.0436 -0.0002
45 H :fyyz -0.0041 0.0006 0.0019 -0.0175 -0.0003 0.0436 0.0002
46 H :fzzz -0.0046 0.0006 0.0021 -0.0171 -0.0004 0.0451 -0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0821 0.0629 0.1640 0.1233 0.1430
2 Li :s 0.2733 0.1665 0.4771 0.3278 0.0959
3 Li :s 69.4525 -23.7459-101.6369 29.2575 15.2275
4 Li :s -99.9489 -5.3724 152.0501 18.8229 -36.8807
5 Li :s 6.0575 1.3335 -6.2847 -1.6828 2.2019
6 Li :pz -0.1101 0.0660 0.0394 0.1411 0.0275
7 Li :pz 1.6993 -3.6616 12.4987 3.8817 7.1180
8 Li :pz 2.8056 -5.1968 -2.5437 5.0655 -0.4641
9 Li :pz -0.7600 1.2341 0.1646 -0.7694 -0.1029
10 Li :dxx 0.0815 0.0987 -0.7433 -0.0027 0.2466
11 Li :dyy 0.0815 0.0987 -0.7433 -0.0027 0.2466
12 Li :dzz -0.4659 0.7035 2.0980 -2.7079 0.7220
13 Li :dxx 0.3262 -1.3255 -5.3996 1.1724 -4.8212
14 Li :dyy 0.3262 -1.3255 -5.3996 1.1724 -4.8212
15 Li :dzz 2.7326 -2.7616 -10.4908 10.1402 -2.2596
16 Li :dxx 12.0710 0.2974 -20.1896 -1.3939 4.4914
17 Li :dyy 12.0710 0.2974 -20.1896 -1.3939 4.4914
18 Li :dzz 12.1762 -2.1142 -22.7098 0.1974 2.3457
19 Li :fxxz 0.0876 -0.1819 -1.2326 0.2116 -0.5963
20 Li :fyyz 0.0876 -0.1819 -1.2326 0.2116 -0.5963
21 Li :fzzz 0.0649 -0.0105 -0.7931 -0.1120 -0.2866
22 Li :fxxz 0.1456 -0.6296 -3.1547 1.5976 -1.6127
23 Li :fyyz 0.1456 -0.6296 -3.1547 1.5976 -1.6127
24 Li :fzzz 0.3308 -0.9153 -3.5145 1.7231 -1.7836
25 Li :g500 0.0245 0.0512 -0.0293 0.0248 0.1869
26 Li :g500 0.0490 0.1025 -0.0585 0.0496 0.3739
27 Li :g500 -0.1144 0.1937 0.4207 -0.6803 0.2369
28 Li :g500 0.0245 0.0512 -0.0293 0.0248 0.1869
29 Li :g500 -0.1144 0.1937 0.4207 -0.6803 0.2369
30 Li :g500 -0.1255 0.1476 0.4587 -0.7471 0.0797
31 H :s -0.1159 0.2283 0.1841 0.2976 0.3294
32 H :s 0.1918 -0.2569 -1.0062 -0.3933 -0.5277
33 H :s 0.3912 -2.3203 -19.9995 8.8722 -9.8343
34 H :s -15.8164 36.6880 59.9594 -59.5452 25.9142
35 H :pz -0.0202 0.0575 -0.2143 -0.0859 -0.1124
36 H :pz 0.0713 -0.2124 0.9490 0.2887 0.4596
37 H :pz -0.4857 0.1069 2.5874 0.5279 0.4854
41 H :dxx 0.0385 -0.0447 -0.1064 -0.0912 -0.0563
42 H :dyy 0.0385 -0.0447 -0.1064 -0.0912 -0.0563
43 H :dzz 0.0475 -0.0068 -0.1322 -0.1600 -0.0176
44 H :fxxz -0.0087 0.0233 -0.0716 -0.0343 -0.0360
45 H :fyyz -0.0087 0.0233 -0.0716 -0.0343 -0.0360
46 H :fzzz -0.0092 0.0207 -0.0753 -0.0283 -0.0417
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0184 -0.0801 -0.0248 -0.0984 -0.0143 0.0000 0.0103
2 Li :px -0.9159 -2.0222 -1.7960 4.6906 1.2872 0.0000 -3.7067
3 Li :px -0.6610 -2.3901 -0.4964 3.3504 0.2269 -0.0000 -0.1792
4 Li :px 1.2970 1.3647 0.1485 -1.0649 -0.0435 0.0000 0.0200
5 Li :dxz -0.3338 -0.4390 -1.2377 1.3822 1.9237 -0.0000 -1.8005
6 Li :dxz 0.5880 0.0733 4.0788 -0.9437 -8.0132 0.0000 4.8343
7 Li :dxz -0.1992 0.2469 -1.8240 0.0508 1.6081 0.0000 -0.9243
8 Li :fxxx 0.0581 0.1133 0.1092 -0.3122 0.0040 0.0830 0.3429
9 Li :fxyy 0.0581 0.1133 0.1092 -0.3122 0.0040 -0.2490 0.3429
10 Li :fxzz -0.0451 -0.0991 -0.0893 0.2818 -0.0760 -0.0000 -0.3565
11 Li :fxxx 0.1280 0.2844 0.1612 -0.7743 -0.2718 -0.2636 0.1280
12 Li :fxyy 0.1280 0.2844 0.1612 -0.7743 -0.2718 0.7909 0.1280
13 Li :fxzz 0.1355 0.2895 0.2560 -0.8313 0.3722 0.0000 1.0510
14 Li :g500 -0.0559 -0.0254 -0.3270 0.1328 0.6597 0.0074 -0.3434
15 Li :g500 -0.0559 -0.0254 -0.3270 0.1328 0.6597 -0.0221 -0.3434
16 Li :g500 -0.0769 -0.0696 -0.3635 0.2535 0.6690 -0.0000 -0.4549
17 H :px 0.0136 0.0165 0.0119 -0.0454 -0.3345 0.0000 -0.3399
18 H :px -0.0432 -0.0681 -0.0499 0.1287 1.2480 -0.0000 1.3313
19 H :px 0.5590 1.1387 0.8847 -3.1227 -1.1922 0.0000 1.3359
20 H :dxz 0.0018 0.0052 0.0010 -0.0110 0.0018 0.0000 0.0016
21 H :dxz -0.0231 -0.0498 -0.0266 0.1342 0.0141 -0.0000 -0.0678
22 H :fxxx 0.0048 0.0072 0.0046 -0.0163 -0.1210 -0.0017 -0.1261
23 H :fxyy 0.0048 0.0072 0.0046 -0.0163 -0.1210 0.0052 -0.1261
24 H :fxzz 0.0055 0.0081 0.0058 -0.0194 -0.1256 0.0000 -0.1241
Orbital 8 9 10
1 Li :px 0.3339 -0.0677 -0.2607
2 Li :px 13.9644 7.7132 27.9809
3 Li :px 3.1738 0.4578 2.3625
4 Li :px -0.7680 -0.0779 -0.4939
5 Li :dxz 3.1536 4.7779 6.1790
6 Li :dxz -2.6519 -13.0374 -3.0413
7 Li :dxz 0.1628 1.5224 0.0591
8 Li :fxxx -0.7055 -0.4174 -1.6486
9 Li :fxyy -0.7055 -0.4174 -1.6486
10 Li :fxzz 0.6245 0.1958 1.4508
11 Li :fxxx -1.7021 -0.6887 -2.5513
12 Li :fxyy -1.7021 -0.6887 -2.5513
13 Li :fxzz -1.7831 -0.6447 -2.8703
14 Li :g500 0.3259 1.2717 0.3383
15 Li :g500 0.3259 1.2717 0.3383
16 Li :g500 0.6055 1.4503 1.1584
17 H :px -0.0934 -0.2539 0.2142
18 H :px 0.3519 1.0034 -0.9454
19 H :px -6.9762 -4.2055 -14.1970
20 H :dxz -0.0254 -0.0039 -0.0318
21 H :dxz 0.2751 0.0791 0.5182
22 H :fxxx -0.0382 -0.0937 0.0775
23 H :fxyy -0.0382 -0.0937 0.0775
24 H :fxzz -0.0441 -0.0971 0.0596
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0184 -0.0801 -0.0248 -0.0984 -0.0143 0.0000 0.0103
2 Li :py -0.9159 -2.0222 -1.7960 4.6906 1.2872 0.0000 -3.7067
3 Li :py -0.6610 -2.3901 -0.4964 3.3504 0.2269 -0.0000 -0.1792
4 Li :py 1.2970 1.3647 0.1485 -1.0649 -0.0435 0.0000 0.0200
5 Li :dyz -0.3338 -0.4390 -1.2377 1.3822 1.9237 0.0000 -1.8005
6 Li :dyz 0.5880 0.0733 4.0788 -0.9437 -8.0132 -0.0000 4.8343
7 Li :dyz -0.1992 0.2469 -1.8240 0.0508 1.6081 0.0000 -0.9243
8 Li :fxxy 0.0581 0.1133 0.1092 -0.3122 0.0040 -0.2490 0.3429
9 Li :fyyy 0.0581 0.1133 0.1092 -0.3122 0.0040 0.0830 0.3429
10 Li :fyzz -0.0451 -0.0991 -0.0893 0.2818 -0.0760 -0.0000 -0.3565
11 Li :fxxy 0.1280 0.2844 0.1612 -0.7743 -0.2718 0.7909 0.1280
12 Li :fyyy 0.1280 0.2844 0.1612 -0.7743 -0.2718 -0.2636 0.1280
13 Li :fyzz 0.1355 0.2895 0.2560 -0.8313 0.3722 -0.0000 1.0510
14 Li :g500 -0.0559 -0.0254 -0.3270 0.1328 0.6597 -0.0221 -0.3434
15 Li :g500 -0.0559 -0.0254 -0.3270 0.1328 0.6597 0.0074 -0.3434
16 Li :g500 -0.0769 -0.0696 -0.3635 0.2535 0.6690 0.0000 -0.4549
17 H :py 0.0136 0.0165 0.0119 -0.0454 -0.3345 0.0000 -0.3399
18 H :py -0.0432 -0.0681 -0.0499 0.1287 1.2480 -0.0000 1.3313
19 H :py 0.5590 1.1387 0.8847 -3.1227 -1.1922 -0.0000 1.3359
20 H :dyz 0.0018 0.0052 0.0010 -0.0110 0.0018 -0.0000 0.0016
21 H :dyz -0.0231 -0.0498 -0.0266 0.1342 0.0141 0.0000 -0.0678
22 H :fxxy 0.0048 0.0072 0.0046 -0.0163 -0.1210 0.0052 -0.1261
23 H :fyyy 0.0048 0.0072 0.0046 -0.0163 -0.1210 -0.0017 -0.1261
24 H :fyzz 0.0055 0.0081 0.0058 -0.0194 -0.1256 -0.0000 -0.1241
Orbital 8 9 10
1 Li :py 0.3339 -0.0677 -0.2607
2 Li :py 13.9644 7.7132 27.9809
3 Li :py 3.1738 0.4578 2.3625
4 Li :py -0.7680 -0.0779 -0.4939
5 Li :dyz 3.1536 4.7779 6.1790
6 Li :dyz -2.6519 -13.0374 -3.0413
7 Li :dyz 0.1628 1.5224 0.0591
8 Li :fxxy -0.7055 -0.4174 -1.6486
9 Li :fyyy -0.7055 -0.4174 -1.6486
10 Li :fyzz 0.6245 0.1958 1.4508
11 Li :fxxy -1.7021 -0.6887 -2.5513
12 Li :fyyy -1.7021 -0.6887 -2.5513
13 Li :fyzz -1.7831 -0.6447 -2.8703
14 Li :g500 0.3259 1.2717 0.3383
15 Li :g500 0.3259 1.2717 0.3383
16 Li :g500 0.6055 1.4503 1.1584
17 H :py -0.0934 -0.2539 0.2142
18 H :py 0.3519 1.0034 -0.9454
19 H :py -6.9762 -4.2055 -14.1970
20 H :dyz -0.0254 -0.0039 -0.0318
21 H :dyz 0.2751 0.0791 0.5182
22 H :fxxy -0.0382 -0.0937 0.0775
23 H :fyyy -0.0382 -0.0937 0.0775
24 H :fyzz -0.0441 -0.0971 0.0596
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy 0.8226 -1.5821 -0.9962 3.0554 0.1394 0.0000 0.4130
2 Li :dxy -3.6824 7.5470 4.3241 -11.5223 0.2775 0.0000 -0.5493
3 Li :dxy 1.8211 -1.5898 -0.8666 1.4412 -0.0204 0.0000 0.0713
4 Li :fxyz 0.0281 0.2540 -0.4550 -0.2006 0.1262 0.0000 1.7639
5 Li :fxyz -0.0834 -0.7190 1.1371 0.1038 0.0161 -0.0000 -1.0782
6 Li :g500 0.2801 -0.5780 -0.3087 1.0805 -0.1502 0.2887 0.0349
7 Li :g500 0.2801 -0.5780 -0.3087 1.0805 -0.1502 -0.2887 0.0349
8 Li :g500 0.2806 -0.5435 -0.3717 1.0623 0.6554 -0.0000 0.0852
9 H :dxy 0.0006 0.0096 -0.0136 -0.0038 0.0339 0.0000 0.0399
10 H :dxy -0.0017 -0.0662 0.1073 0.0538 -0.2453 0.0000 -0.2781
Orbital 8 9 10
1 Li :dxy -0.7803 -1.0364 0.0384
2 Li :dxy 10.0633 -1.3956 2.2252
3 Li :dxy -0.9701 0.1082 -0.2085
4 Li :fxyz 0.0262 -1.1890 0.0653
5 Li :fxyz -0.0067 0.5021 -0.0547
6 Li :g500 -1.1134 0.2265 -0.2464
7 Li :g500 -1.1134 0.2265 -0.2464
8 Li :g500 -1.1124 -0.0676 -0.3138
9 H :dxy 0.0112 -0.1627 -0.1142
10 H :dxy -0.1007 1.9327 -0.1139
11 H :fxyz 0.0151 -0.0260 1.0524
Total CPU time used in SIRIUS : 1.49 seconds
Total wall time used in SIRIUS : 0.43 seconds
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : cribbar001
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.5561
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 : -7.6383786964368729
Iter. 1: Coupled cluster CC2 energy : -7.6383765489173658
Iter. 2: Coupled cluster CC2 energy : -7.6384422363385136
Iter. 3: Coupled cluster CC2 energy : -7.6384449423406817
Iter. 4: Coupled cluster CC2 energy : -7.6384437405467516
Iter. 5: Coupled cluster CC2 energy : -7.6384444518730410
Iter. 6: Coupled cluster CC2 energy : -7.6384444801666298
Iter. 7: Coupled cluster CC2 energy : -7.6384444589837379
Iter. 8: Coupled cluster CC2 energy : -7.6384444606153803
CC2 energy converged to within 0.10D-07 is -7.638444460615
Final 2-norm of the CC vector function: 3.65129069D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.6073879925
Total MP2 energy: -7.6383786964
Total CC2 energy: -7.6384444606
+--------------------------------------------+
! 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 0.1148667593 3.1256835211
2 0.2197171554 5.9788079319
3 0.2296079996 6.2479514941
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.523577701283092
@@ 1 2 -7.418727305259966
@@ 1 3 -7.408836461041991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7863 %
Double Excitation Contribution : 3.2137 %
||T1||/||T2|| : 5.4879
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 | | 0.794727 |
| 1 1 | 3 1 | 3 | | -0.515059 |
| 1 1 | 6 1 | 6 | | 0.244880 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.058673 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.042955 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.070518 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.059544 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.036162 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.038478 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.044263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.196760
Printed all double excitations greater than 0.035854
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2020 %
Double Excitation Contribution : 4.7980 %
||T1||/||T2|| : 4.4544
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 | | -0.323573 |
| 1 1 | 2 1 | 2 | | 0.770017 |
| 1 1 | 3 1 | 3 | | -0.406406 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.093615 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.045848 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.061331 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.079736 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.074728 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.058965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.195143
Printed all double excitations greater than 0.043809
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7070 %
Double Excitation Contribution : 4.2930 %
||T1||/||T2|| : 4.7216
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 | | 0.467310 |
| 1 1 | 2 1 | 2 | | 0.539872 |
| 1 1 | 3 1 | 3 | | 0.599933 |
| 1 1 | 6 1 | 6 | | -0.235883 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.054692 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.053366 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.043960 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.042600 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.070796 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.049737 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.053358 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.054494 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.044147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195660
Printed all double excitations greater than 0.041439
--------------------------
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 0.0928242728 2.5258769511
2 0.2019858157 5.4963136351
3 0.2250155534 6.1229846771
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.545620187816790
@@ 1 2 -7.436458644949166
@@ 1 3 -7.413428907203774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5666 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4334 %
||T1||/||T2|| : 15.1573
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 | | 0.754490 |
| 1 1 | 3 1 | 3 | | -0.521995 |
| 1 1 | 6 1 | 6 | | 0.286693 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.016826 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026063 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.017322 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.015949 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.020659 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.013931 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.014726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.199566
Printed all double excitations greater than 0.013166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2004 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7996 %
||T1||/||T2|| : 11.1381
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 | | 0.816960 |
| 1 1 | 4 1 | 4 | | 0.332780 |
| 1 1 | 7 1 | 7 | | 0.354172 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039806 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.020150 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024209 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.027870 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.024266 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.030045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.199199
Printed all double excitations greater than 0.017884
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7861 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2139 %
||T1||/||T2|| : 9.0209
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 | | 0.613206 |
| 1 1 | 3 1 | 3 | | 0.697985 |
| 1 1 | 6 1 | 6 | | -0.315590 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.024498 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.051036 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.033257 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.022531 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.029627 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.026556 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.027026 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032399 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.022708 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.023749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022036
*******************************************************************************
--------------------------
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 0.1623257028 4.4171070664
2 0.2440005899 6.6395938000
3 0.2963199728 8.0632766279
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.476118757803645
@@ 2 2 -7.394443870686362
@@ 2 3 -7.342124487855655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5854 %
Double Excitation Contribution : 4.4146 %
||T1||/||T2|| : 4.6532
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 | | 0.707360 |
| 2 1 | 2 1 | 2 | | -0.620286 |
| 2 1 | 4 1 | 4 | | -0.214206 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065397 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.048652 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.043490 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.066171 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.045810 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.048042 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.053205 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.050154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195536
Printed all double excitations greater than 0.042022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2230 %
Double Excitation Contribution : 4.7770 %
||T1||/||T2|| : 4.4647
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 | | 0.661379 |
| 2 1 | 2 1 | 2 | | 0.647707 |
| 2 1 | 4 1 | 4 | | 0.300090 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.069512 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.065838 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.073369 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.061659 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.054800 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.050514 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.051692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195165
Printed all double excitations greater than 0.043713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4960 %
Double Excitation Contribution : 4.5040 %
||T1||/||T2|| : 4.6046
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 | | 0.956898 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.068763 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.068159 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.045254 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.084495 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.081601 |
| 2 1 1 1 | 24 4 1 1 | 24 4 | 96 | 0.047760 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.070051 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.044862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195444
Printed all double excitations greater than 0.042445
*******************************************************************************
--------------------------
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 0.1326358678 3.6092055578
2 0.2354095422 6.4058195003
3 0.2878891501 7.8338622725
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.505808592849036
@@ 2 2 -7.403034918384390
@@ 2 3 -7.350555310544781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5362 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4638 %
||T1||/||T2|| : 14.6495
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 | | -0.581776 |
| 2 1 | 2 1 | 2 | | 0.667776 |
| 2 1 | 3 1 | 3 | | 0.255990 |
| 2 1 | 4 1 | 4 | | 0.343079 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.017122 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.015740 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.020358 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.017146 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.017355 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.017369 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.014120 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.015167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199536
Printed all double excitations greater than 0.013621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8147 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1853 %
||T1||/||T2|| : 9.1306
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 | | 0.798566 |
| 2 1 | 2 1 | 2 | | 0.464933 |
| 2 1 | 4 1 | 4 | | 0.316832 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038246 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.032286 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.027085 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041208 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.035234 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.033194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198811
Printed all double excitations greater than 0.021774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0820 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9180 %
||T1||/||T2|| : 10.3893
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 | | -0.348239 |
| 2 1 | 3 1 | 3 | | 0.912042 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.019714 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.034741 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.025813 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.023750 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.034905 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.026737 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.031472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019162
*******************************************************************************
--------------------------
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 0.1623257028 4.4171070664
2 0.2440005899 6.6395938000
3 0.2963199728 8.0632766279
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.476118757803645
@@ 3 2 -7.394443870686369
@@ 3 3 -7.342124487855657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5854 %
Double Excitation Contribution : 4.4146 %
||T1||/||T2|| : 4.6532
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 | | 0.707360 |
| 3 1 | 2 1 | 2 | | -0.620286 |
| 3 1 | 4 1 | 4 | | -0.214206 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065397 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.048652 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.043490 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.066171 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.045810 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.048042 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.053205 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.050154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195536
Printed all double excitations greater than 0.042022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2230 %
Double Excitation Contribution : 4.7770 %
||T1||/||T2|| : 4.4647
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 | | 0.661379 |
| 3 1 | 2 1 | 2 | | 0.647707 |
| 3 1 | 4 1 | 4 | | 0.300090 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.069512 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.065838 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.073369 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.061659 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.054800 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.050514 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.051692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195165
Printed all double excitations greater than 0.043713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4960 %
Double Excitation Contribution : 4.5040 %
||T1||/||T2|| : 4.6046
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 | | 0.956898 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.068763 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.068159 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.045254 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.084495 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.081601 |
| 3 1 1 1 | 24 4 1 1 | 24 4 | 96 | 0.047760 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.070051 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.044862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195444
Printed all double excitations greater than 0.042445
*******************************************************************************
--------------------------
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 0.1326358678 3.6092055578
2 0.2354095422 6.4058195003
3 0.2878891501 7.8338622725
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.505808592849035
@@ 3 2 -7.403034918384392
@@ 3 3 -7.350555310544780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5362 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4638 %
||T1||/||T2|| : 14.6495
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 | | -0.581776 |
| 3 1 | 2 1 | 2 | | 0.667776 |
| 3 1 | 3 1 | 3 | | 0.255990 |
| 3 1 | 4 1 | 4 | | 0.343079 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.017122 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.015740 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.020358 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.017146 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.017355 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.017369 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.014120 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.015167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199536
Printed all double excitations greater than 0.013621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8147 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1853 %
||T1||/||T2|| : 9.1306
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 | | 0.798566 |
| 3 1 | 2 1 | 2 | | 0.464933 |
| 3 1 | 4 1 | 4 | | 0.316832 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038246 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.032286 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.027085 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041208 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.035234 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.033194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198811
Printed all double excitations greater than 0.021774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0820 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9180 %
||T1||/||T2|| : 10.3893
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 | | -0.348239 |
| 3 1 | 3 1 | 3 | | 0.912042 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.019714 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.034741 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.025813 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.023750 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.034905 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.026737 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.031472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019162
*******************************************************************************
--------------------------
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. 13
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2906321326 7.9085026231
2 0.5456046124 14.8466567358
3 0.5705943413 15.5266618488
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.347812328046961
@@ 4 2 -7.092839848176221
@@ 4 3 -7.067850119329345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1771 %
Double Excitation Contribution : 4.8229 %
||T1||/||T2|| : 4.4423
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 | | 0.963840 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.082727 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.065824 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.054994 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.090979 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.064286 |
| 4 1 1 1 | 8 1 1 1 | 8 1 | 584 | 0.049595 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.066173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195117
Printed all double excitations greater than 0.043922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7400 %
Double Excitation Contribution : 5.2600 %
||T1||/||T2|| : 4.2440
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 | | 0.838780 |
| 4 1 | 3 1 | 3 | | 0.461970 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.054682 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.063861 |
| 4 1 1 1 | 2 5 1 1 | 2 5 | 622 | 0.046142 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.046604 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.065758 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | 0.050418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.194669
Printed all double excitations greater than 0.045869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2879 %
Double Excitation Contribution : 4.7121 %
||T1||/||T2|| : 4.4969
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 | | -0.483200 |
| 4 1 | 3 1 | 3 | | 0.843719 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | -0.052789 |
| 4 1 1 1 | 2 9 1 1 | 2 9 | 666 | 0.046007 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | 0.063620 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | 0.056005 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | 0.055161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195231
Printed all double excitations greater than 0.043415
*******************************************************************************
--------------------------
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 0.2916409023 7.9359526448
2 0.5455265063 14.8445313603
3 0.5697722005 15.5042902604
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.346803558280984
@@ 4 2 -7.092917954292469
@@ 4 3 -7.068672260099182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0563 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9437 %
||T1||/||T2|| : 10.2453
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 | | 0.982032 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.036371 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.030620 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.024683 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.039770 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.032790 |
| 4 1 1 1 | 8 1 1 1 | 8 1 | (-) 584 | -0.022000 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.033131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199054
Printed all double excitations greater than 0.019429
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1547 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8453 %
||T1||/||T2|| : 10.8309
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 | | -0.811668 |
| 4 1 | 3 1 | 3 | | -0.546629 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.027480 |
| 4 1 1 1 | 2 5 1 1 | 2 5 | (-) 622 | 0.022022 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.018568 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.030604 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.021859 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.023361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199153
Printed all double excitations greater than 0.018388
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1745 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8255 %
||T1||/||T2|| : 10.9608
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 | | 0.559592 |
| 4 1 | 3 1 | 3 | | -0.819233 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.020678 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.023360 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.025619 |
| 4 1 1 1 | 2 9 1 1 | 2 9 | (-) 666 | 0.020597 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.027334 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.022570 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | 0.025248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018171
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 : -7.6384444606153803
Iter. 1: Coupled cluster CCSD energy : -7.6439982948166261
Iter. 2: Coupled cluster CCSD energy : -7.6475687260216683
Iter. 3: Coupled cluster CCSD energy : -7.6476968045495095
Iter. 4: Coupled cluster CCSD energy : -7.6477920183870678
Iter. 5: Coupled cluster CCSD energy : -7.6478222703814129
Iter. 6: Coupled cluster CCSD energy : -7.6478221489841980
Iter. 7: Coupled cluster CCSD energy : -7.6478242699051791
Iter. 8: Coupled cluster CCSD energy : -7.6478271287586992
Iter. 9: Coupled cluster CCSD energy : -7.6478268213531635
Iter. 10: Coupled cluster CCSD energy : -7.6478267078846303
Iter. 11: Coupled cluster CCSD energy : -7.6478266494403417
Iter. 12: Coupled cluster CCSD energy : -7.6478266820506828
Iter. 13: Coupled cluster CCSD energy : -7.6478267010050391
Iter. 14: Coupled cluster CCSD energy : -7.6478267007071477
CCSD energy converged to within 0.10D-07 is -7.647826700707
Final 2-norm of the CC vector function: 2.24851657D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.6073879925
Total RSTAR energy: -7.6384444606
Total CCSD energy: -7.6478267007
+--------------------------------------------+
! 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 0.1063168026 2.8930273630
2 0.2116026967 5.7580022802
3 0.2231811065 6.0730668375
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.541509898124852
@@ 1 2 -7.436224003990541
@@ 1 3 -7.424645594203752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4625 %
Double Excitation Contribution : 9.5375 %
||T1||/||T2|| : 3.0798
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 | | 0.768200 |
| 1 1 | 3 1 | 3 | | -0.498705 |
| 1 1 | 6 1 | 6 | | 0.236903 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090033 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.063592 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.126828 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.086190 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.084157 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.073834 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.078776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.190224
Printed all double excitations greater than 0.061766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4428 %
Double Excitation Contribution : 10.5572 %
||T1||/||T2|| : 2.9107
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 | | -0.241951 |
| 1 1 | 2 1 | 2 | | 0.801047 |
| 1 1 | 3 1 | 3 | | -0.323194 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.125288 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.071826 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.107926 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.112519 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103934 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.069147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9303
Printed all single excitations greater than 0.189148
Printed all double excitations greater than 0.064984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.0731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7593 %
Double Excitation Contribution : 9.2407 %
||T1||/||T2|| : 3.1340
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 | | 0.499370 |
| 1 1 | 2 1 | 2 | | 0.419902 |
| 1 1 | 3 1 | 3 | | 0.625952 |
| 1 1 | 6 1 | 6 | | -0.252980 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066351 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.060807 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.067462 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.094312 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.071679 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.070908 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.077467 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.069940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.190535
Printed all double excitations greater than 0.060797
--------------------------
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 0.0916854560 2.4948881702
2 0.1967465721 5.3537465663
3 0.2189849678 5.9588840941
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.556141244688588
@@ 1 2 -7.451080128575621
@@ 1 3 -7.428841732939735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8312 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1688 %
||T1||/||T2|| : 9.1957
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 | | 0.762408 |
| 1 1 | 3 1 | 3 | | -0.522134 |
| 1 1 | 6 1 | 6 | | 0.280598 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.024773 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037240 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.031311 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.022718 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.035675 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.022111 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.022152 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.022806 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.023739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8421 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1579 %
||T1||/||T2|| : 6.7335
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 | | 0.830631 |
| 1 1 | 4 1 | 4 | | 0.320878 |
| 1 1 | 7 1 | 7 | | 0.350818 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057607 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.046799 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034387 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.035691 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.034619 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.047377 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.033475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.197830
Printed all double excitations greater than 0.029380
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3509 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6491 %
||T1||/||T2|| : 6.0621
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 | | 0.606443 |
| 1 1 | 3 1 | 3 | | 0.692963 |
| 1 1 | 6 1 | 6 | | -0.319570 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.074060 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036139 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.044817 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.043354 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.043451 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.040276 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.036781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197333
Printed all double excitations greater than 0.032552
*******************************************************************************
--------------------------
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 0.1526074361 4.1526595772
2 0.2372663418 6.4563455877
3 0.2864013337 7.7933767286
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.495219264600738
@@ 2 2 -7.410560358873978
@@ 2 3 -7.361425367042132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0755 %
Double Excitation Contribution : 10.9245 %
||T1||/||T2|| : 2.8555
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 | | 0.674216 |
| 2 1 | 2 1 | 2 | | -0.604683 |
| 2 1 | 4 1 | 4 | | -0.209094 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090611 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.072951 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080241 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.073982 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.078966 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.086053 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.069205 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.188760
Printed all double excitations greater than 0.066104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7955 %
Double Excitation Contribution : 10.2045 %
||T1||/||T2|| : 2.9664
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 | | 0.654241 |
| 2 1 | 2 1 | 2 | | 0.617373 |
| 2 1 | 4 1 | 4 | | 0.289720 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.082756 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079479 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082114 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086736 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.079038 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.069291 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.067677 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.067651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.189521
Printed all double excitations greater than 0.063889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1981 %
Double Excitation Contribution : 10.8019 %
||T1||/||T2|| : 2.8736
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 | | 0.919927 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.114115 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.085972 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.092652 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.110375 |
| 2 1 1 1 | 22 4 1 1 | 22 4 | 94 | -0.078362 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.117470 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.117485 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.085061 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.067299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.188889
Printed all double excitations greater than 0.065732
*******************************************************************************
--------------------------
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 0.1289792151 3.5097029776
2 0.2295484121 6.2463300368
3 0.2792693038 7.5993043225
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.518847485591487
@@ 2 2 -7.418278288594314
@@ 2 3 -7.368557396951689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3099 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6901 %
||T1||/||T2|| : 7.6268
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 | | -0.592061 |
| 2 1 | 2 1 | 2 | | 0.662266 |
| 2 1 | 3 1 | 3 | | 0.249787 |
| 2 1 | 4 1 | 4 | | 0.327706 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032490 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030845 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.030002 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031691 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.032018 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.030863 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029025 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198303
Printed all double excitations greater than 0.026001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4085 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5915 %
||T1||/||T2|| : 6.1309
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 | | 0.776813 |
| 2 1 | 2 1 | 2 | | 0.483427 |
| 2 1 | 4 1 | 4 | | 0.324243 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.051221 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034944 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.043011 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.047121 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035961 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.048167 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.051752 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197391
Printed all double excitations greater than 0.032196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3999 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6001 %
||T1||/||T2|| : 6.1205
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 | | -0.321561 |
| 2 1 | 3 1 | 3 | | 0.912669 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.058951 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.036691 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.047569 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.049312 |
| 2 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | 0.037685 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.047651 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.054280 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.034714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197383
Printed all double excitations greater than 0.032250
*******************************************************************************
--------------------------
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 0.1526074361 4.1526595772
2 0.2372663418 6.4563455877
3 0.2864013337 7.7933767286
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.495219264600739
@@ 3 2 -7.410560358873988
@@ 3 3 -7.361425367042114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0755 %
Double Excitation Contribution : 10.9245 %
||T1||/||T2|| : 2.8555
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 | | 0.674216 |
| 3 1 | 2 1 | 2 | | -0.604683 |
| 3 1 | 4 1 | 4 | | -0.209094 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090611 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.072951 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080241 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.073982 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.078966 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.086053 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.069205 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.188760
Printed all double excitations greater than 0.066104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7955 %
Double Excitation Contribution : 10.2045 %
||T1||/||T2|| : 2.9664
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 | | 0.654241 |
| 3 1 | 2 1 | 2 | | 0.617373 |
| 3 1 | 4 1 | 4 | | 0.289720 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.082756 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079479 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082114 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086736 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.079038 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.069291 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.067677 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.067651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.189521
Printed all double excitations greater than 0.063889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1981 %
Double Excitation Contribution : 10.8019 %
||T1||/||T2|| : 2.8736
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 | | 0.919927 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.114115 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.085972 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.092652 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.110375 |
| 3 1 1 1 | 22 4 1 1 | 22 4 | 94 | -0.078362 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.117470 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.117485 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.085061 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.067299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.188889
Printed all double excitations greater than 0.065732
*******************************************************************************
--------------------------
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 0.1289792151 3.5097029776
2 0.2295484121 6.2463300368
3 0.2792693038 7.5993043225
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.518847485591488
@@ 3 2 -7.418278288594323
@@ 3 3 -7.368557396951672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3099 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6901 %
||T1||/||T2|| : 7.6268
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 | | -0.592061 |
| 3 1 | 2 1 | 2 | | 0.662266 |
| 3 1 | 3 1 | 3 | | 0.249787 |
| 3 1 | 4 1 | 4 | | 0.327706 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032490 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030845 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.030002 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031691 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.032018 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.030863 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029025 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198303
Printed all double excitations greater than 0.026001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4085 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5915 %
||T1||/||T2|| : 6.1309
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 | | 0.776813 |
| 3 1 | 2 1 | 2 | | 0.483427 |
| 3 1 | 4 1 | 4 | | 0.324243 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.051221 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034944 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.043011 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.047121 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035961 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.048167 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.051752 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197391
Printed all double excitations greater than 0.032196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3999 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6001 %
||T1||/||T2|| : 6.1205
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 | | -0.321561 |
| 3 1 | 3 1 | 3 | | 0.912669 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.058951 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.036691 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.047569 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.049312 |
| 3 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | 0.037685 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.047651 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.054280 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.034714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197383
Printed all double excitations greater than 0.032250
*******************************************************************************
--------------------------
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 0.2818985463 7.6708496510
2 0.4763715005 12.9627279259
3 0.5452618465 14.8373295989
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.365928154428048
@@ 4 2 -7.171455200239167
@@ 4 3 -7.102564854251881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1909 %
Double Excitation Contribution : 10.8091 %
||T1||/||T2|| : 2.8725
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 | | 0.931888 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.117043 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.081187 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.093940 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.108596 |
| 4 1 1 1 | 6 1 1 1 | 6 1 | 582 | -0.078265 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.104812 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.111477 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.076644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.188882
Printed all double excitations greater than 0.065754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.4737 %
Double Excitation Contribution : 85.5263 %
||T1||/||T2|| : 0.4114
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 | | 0.099499 |
| 4 1 | 2 1 | 2 | | -0.217316 |
| 4 1 | 3 1 | 3 | | -0.283670 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.268671 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | -0.196885 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.268671 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.376727 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.194570 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.252654 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.194570 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | -0.196885 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.252654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8395
Printed all single excitations greater than 0.076089
Printed all double excitations greater than 0.184961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.5687 %
Double Excitation Contribution : 22.4313 %
||T1||/||T2|| : 1.8596
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 | | 0.832106 |
| 4 1 | 3 1 | 3 | | 0.255513 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.123103 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.142169 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.142169 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.109686 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.119729 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.096344 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.102422 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | 0.095795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9320
Printed all single excitations greater than 0.176146
Printed all double excitations greater than 0.094723
*******************************************************************************
--------------------------
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 0.2821587662 7.6779305961
2 0.5367186263 14.6048567530
3 0.5587883357 15.2054040938
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.365667934478122
@@ 4 2 -7.111108074402202
@@ 4 3 -7.089038365043334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3108 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6892 %
||T1||/||T2|| : 6.0155
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 | | 0.973152 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.060746 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.041961 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.048976 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.055748 |
| 4 1 1 1 | 6 1 1 1 | 6 1 | (-) 582 | 0.040917 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.054602 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.058176 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.033029 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.039825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197293
Printed all double excitations greater than 0.032797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4296 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5704 %
||T1||/||T2|| : 6.1566
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 | | -0.812591 |
| 4 1 | 3 1 | 3 | | -0.530491 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.048728 |
| 4 1 1 1 | 2 5 1 1 | 2 5 | (-) 622 | 0.033112 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.038835 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.044954 |
| 4 1 1 1 | 6 5 1 1 | 6 5 | (-) 626 | -0.032400 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.040883 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.043551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197413
Printed all double excitations greater than 0.032065
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1200 %
Double Excitation Contribution (+/-): 0.0000 % / 2.8800 %
||T1||/||T2|| : 5.8070
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 | | 0.539098 |
| 4 1 | 3 1 | 3 | | -0.819804 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.050250 |
| 4 1 1 1 | 2 9 1 1 | 2 9 | (-) 666 | 0.034758 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.040307 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.044621 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.045801 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | 0.048270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197099
Printed all double excitations greater than 0.033941
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 : -7.6478267007071477
Iter. 1: Coupled cluster CC3 energy : -7.6478267000602491
CC3 energy converged to within 0.10D-07 is -7.647826700060
Final 2-norm of the CC vector function: 9.79558046D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.6073879925
Total RSTAR energy: -7.6478267007
Total CC3 energy: -7.6478267001
+--------------------------------------------+
! 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= 0.223181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1063168071 2.8930274861
2 0.2116026994 5.7580023532
3 0.2231811097 6.0730669232
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.541509892955178
@@ 1 2 -7.436224000662709
@@ 1 3 -7.424645590405721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4625 %
Double Excitation Contribution : 9.5375 %
||T1||/||T2|| : 3.0798
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 | | 0.768200 |
| 1 1 | 3 1 | 3 | | -0.498705 |
| 1 1 | 6 1 | 6 | | 0.236903 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090033 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.063592 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.126828 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.086190 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.084157 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.073834 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.078776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.190224
Printed all double excitations greater than 0.061766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4428 %
Double Excitation Contribution : 10.5572 %
||T1||/||T2|| : 2.9107
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 | | -0.241951 |
| 1 1 | 2 1 | 2 | | 0.801047 |
| 1 1 | 3 1 | 3 | | -0.323194 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.125288 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.071826 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.107926 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.112519 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103934 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.069147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9303
Printed all single excitations greater than 0.189148
Printed all double excitations greater than 0.064984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.0731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7593 %
Double Excitation Contribution : 9.2407 %
||T1||/||T2|| : 3.1340
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 | | 0.499370 |
| 1 1 | 2 1 | 2 | | 0.419902 |
| 1 1 | 3 1 | 3 | | 0.625952 |
| 1 1 | 6 1 | 6 | | -0.252980 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066351 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.060807 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.067462 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.094312 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.071679 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.070908 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.077467 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.069940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.190535
Printed all double excitations greater than 0.060797
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= 0.223181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106317 2.893027
2 0.211603 5.758002
3 0.223181 6.073067
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 -7.424645590405524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4625 %
Double Excitation Contribution : 9.5375 %
||T1||/||T2|| : 3.0798
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 | | 0.768200 |
| 1 1 | 3 1 | 3 | | -0.498705 |
| 1 1 | 6 1 | 6 | | 0.236903 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090033 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.063592 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.126828 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.086190 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.084157 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.073834 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.078776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.190224
Printed all double excitations greater than 0.061766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4428 %
Double Excitation Contribution : 10.5572 %
||T1||/||T2|| : 2.9107
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 | | -0.241951 |
| 1 1 | 2 1 | 2 | | 0.801047 |
| 1 1 | 3 1 | 3 | | -0.323194 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.125288 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.071826 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.107926 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.112519 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103934 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.069147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9303
Printed all single excitations greater than 0.189148
Printed all double excitations greater than 0.064984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.0731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7593 %
Double Excitation Contribution : 9.2407 %
||T1||/||T2|| : 3.1340
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 | | 0.499370 |
| 1 1 | 2 1 | 2 | | 0.419902 |
| 1 1 | 3 1 | 3 | | 0.625952 |
| 1 1 | 6 1 | 6 | | -0.252980 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066351 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.060807 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.067462 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.094312 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.071679 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.070908 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.077467 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.069940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.190535
Printed all double excitations greater than 0.060797
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= 0.211603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106317 2.893027
2 0.211603 5.758002
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 -7.436224000663125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4625 %
Double Excitation Contribution : 9.5375 %
||T1||/||T2|| : 3.0798
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 | | 0.768200 |
| 1 1 | 3 1 | 3 | | -0.498705 |
| 1 1 | 6 1 | 6 | | 0.236903 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090033 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.063592 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.126828 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.086190 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.084157 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.073834 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.078776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.190224
Printed all double excitations greater than 0.061766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4428 %
Double Excitation Contribution : 10.5572 %
||T1||/||T2|| : 2.9107
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 | | -0.241951 |
| 1 1 | 2 1 | 2 | | 0.801047 |
| 1 1 | 3 1 | 3 | | -0.323194 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.125288 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.071826 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.107926 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.112519 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103934 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.069147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9303
Printed all single excitations greater than 0.189148
Printed all double excitations greater than 0.064984
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.106317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106317 2.893027
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 -7.541509892955133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4625 %
Double Excitation Contribution : 9.5375 %
||T1||/||T2|| : 3.0798
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 | | 0.768200 |
| 1 1 | 3 1 | 3 | | -0.498705 |
| 1 1 | 6 1 | 6 | | 0.236903 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090033 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.063592 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.126828 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.086190 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.084157 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.073834 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.078776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.190224
Printed all double excitations greater than 0.061766
--------------------------
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= 0.218985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0916854555 2.4948881569
2 0.1967465757 5.3537466627
3 0.2189849727 5.9588842296
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.556141244531650
@@ 1 2 -7.451080124385363
@@ 1 3 -7.428841727312510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8312 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1688 %
||T1||/||T2|| : 9.1957
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 | | 0.762408 |
| 1 1 | 3 1 | 3 | | -0.522134 |
| 1 1 | 6 1 | 6 | | 0.280598 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.024773 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037240 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.031311 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.022718 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.035675 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.022111 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.022152 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.022806 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.023739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8421 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1579 %
||T1||/||T2|| : 6.7335
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 | | 0.830631 |
| 1 1 | 4 1 | 4 | | 0.320878 |
| 1 1 | 7 1 | 7 | | 0.350818 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057607 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.046799 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034387 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.035691 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.034619 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.047377 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.033475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.197830
Printed all double excitations greater than 0.029380
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3509 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6491 %
||T1||/||T2|| : 6.0621
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 | | 0.606443 |
| 1 1 | 3 1 | 3 | | 0.692963 |
| 1 1 | 6 1 | 6 | | -0.319570 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.074060 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036139 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.044817 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.043354 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.043451 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.040276 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.036781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197333
Printed all double excitations greater than 0.032552
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= 0.218985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.091685 2.494888
2 0.196747 5.353747
3 0.218985 5.958884
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 -7.428841727312625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8312 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1688 %
||T1||/||T2|| : 9.1957
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 | | 0.762408 |
| 1 1 | 3 1 | 3 | | -0.522134 |
| 1 1 | 6 1 | 6 | | 0.280598 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.024773 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037240 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.031311 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.022718 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.035675 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.022111 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.022152 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.022806 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.023739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8421 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1579 %
||T1||/||T2|| : 6.7335
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 | | 0.830631 |
| 1 1 | 4 1 | 4 | | 0.320878 |
| 1 1 | 7 1 | 7 | | 0.350818 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057607 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.046799 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034387 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.035691 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.034619 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.047377 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.033475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.197830
Printed all double excitations greater than 0.029380
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3509 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6491 %
||T1||/||T2|| : 6.0621
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 | | 0.606443 |
| 1 1 | 3 1 | 3 | | 0.692963 |
| 1 1 | 6 1 | 6 | | -0.319570 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.074060 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036139 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.044817 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.043354 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.043451 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.040276 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.036781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197333
Printed all double excitations greater than 0.032552
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= 0.196747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.091685 2.494888
2 0.196747 5.353747
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 -7.451080124385433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8312 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1688 %
||T1||/||T2|| : 9.1957
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 | | 0.762408 |
| 1 1 | 3 1 | 3 | | -0.522134 |
| 1 1 | 6 1 | 6 | | 0.280598 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.024773 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037240 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.031311 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.022718 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.035675 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.022111 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.022152 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.022806 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.023739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8421 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1579 %
||T1||/||T2|| : 6.7335
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 | | 0.830631 |
| 1 1 | 4 1 | 4 | | 0.320878 |
| 1 1 | 7 1 | 7 | | 0.350818 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057607 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.046799 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034387 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.035691 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.034619 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.047377 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.033475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.197830
Printed all double excitations greater than 0.029380
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.091685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.091685 2.494888
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 -7.556141244531648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8312 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1688 %
||T1||/||T2|| : 9.1957
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 | | 0.762408 |
| 1 1 | 3 1 | 3 | | -0.522134 |
| 1 1 | 6 1 | 6 | | 0.280598 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.024773 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037240 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.031311 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.022718 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.035675 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.022111 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.022152 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.022806 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.023739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021622
*******************************************************************************
--------------------------
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= 0.286401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1526074377 4.1526596200
2 0.2372663432 6.4563456262
3 0.2864013351 7.7933767671
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.495219262379270
@@ 2 2 -7.410560356811657
@@ 2 3 -7.361425364978923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0755 %
Double Excitation Contribution : 10.9245 %
||T1||/||T2|| : 2.8555
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 | | 0.674216 |
| 2 1 | 2 1 | 2 | | -0.604683 |
| 2 1 | 4 1 | 4 | | -0.209094 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090611 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.072951 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080241 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.073982 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.078966 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.086053 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.069205 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.188760
Printed all double excitations greater than 0.066104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7955 %
Double Excitation Contribution : 10.2045 %
||T1||/||T2|| : 2.9664
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 | | 0.654241 |
| 2 1 | 2 1 | 2 | | 0.617373 |
| 2 1 | 4 1 | 4 | | 0.289720 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.082756 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079479 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082114 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086736 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.079038 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.069291 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.067677 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.067651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.189521
Printed all double excitations greater than 0.063889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1981 %
Double Excitation Contribution : 10.8019 %
||T1||/||T2|| : 2.8736
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 | | 0.919927 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.114115 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.085972 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.092652 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.110375 |
| 2 1 1 1 | 22 4 1 1 | 22 4 | 94 | -0.078362 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.117470 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.117485 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.085061 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.067299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.188889
Printed all double excitations greater than 0.065732
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= 0.286401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152607 4.152660
2 0.237266 6.456346
3 0.286401 7.793377
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 -7.361425364978918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0755 %
Double Excitation Contribution : 10.9245 %
||T1||/||T2|| : 2.8555
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 | | 0.674216 |
| 2 1 | 2 1 | 2 | | -0.604683 |
| 2 1 | 4 1 | 4 | | -0.209094 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090611 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.072951 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080241 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.073982 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.078966 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.086053 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.069205 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.188760
Printed all double excitations greater than 0.066104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7955 %
Double Excitation Contribution : 10.2045 %
||T1||/||T2|| : 2.9664
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 | | 0.654241 |
| 2 1 | 2 1 | 2 | | 0.617373 |
| 2 1 | 4 1 | 4 | | 0.289720 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.082756 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079479 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082114 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086736 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.079038 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.069291 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.067677 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.067651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.189521
Printed all double excitations greater than 0.063889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1981 %
Double Excitation Contribution : 10.8019 %
||T1||/||T2|| : 2.8736
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 | | 0.919927 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.114115 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.085972 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.092652 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.110375 |
| 2 1 1 1 | 22 4 1 1 | 22 4 | 94 | -0.078362 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.117470 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.117485 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.085061 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.067299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.188889
Printed all double excitations greater than 0.065732
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= 0.237266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152607 4.152660
2 0.237266 6.456346
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 -7.410560356811657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0755 %
Double Excitation Contribution : 10.9245 %
||T1||/||T2|| : 2.8555
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 | | 0.674216 |
| 2 1 | 2 1 | 2 | | -0.604683 |
| 2 1 | 4 1 | 4 | | -0.209094 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090611 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.072951 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080241 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.073982 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.078966 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.086053 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.069205 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.188760
Printed all double excitations greater than 0.066104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7955 %
Double Excitation Contribution : 10.2045 %
||T1||/||T2|| : 2.9664
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 | | 0.654241 |
| 2 1 | 2 1 | 2 | | 0.617373 |
| 2 1 | 4 1 | 4 | | 0.289720 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.082756 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079479 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082114 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086736 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.079038 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.069291 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.067677 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.067651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.189521
Printed all double excitations greater than 0.063889
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152607 4.152660
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 -7.495219262379270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0755 %
Double Excitation Contribution : 10.9245 %
||T1||/||T2|| : 2.8555
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 | | 0.674216 |
| 2 1 | 2 1 | 2 | | -0.604683 |
| 2 1 | 4 1 | 4 | | -0.209094 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090611 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.072951 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080241 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.073982 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.078966 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.086053 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.069205 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.188760
Printed all double excitations greater than 0.066104
*******************************************************************************
--------------------------
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= 0.279269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1289792178 3.5097030510
2 0.2295484168 6.2463301653
3 0.2792693084 7.5993044477
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.518847482246950
@@ 2 2 -7.418278283224287
@@ 2 3 -7.368557391705230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3099 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6901 %
||T1||/||T2|| : 7.6268
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 | | -0.592061 |
| 2 1 | 2 1 | 2 | | 0.662266 |
| 2 1 | 3 1 | 3 | | 0.249787 |
| 2 1 | 4 1 | 4 | | 0.327706 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032490 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030845 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.030002 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031691 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.032018 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.030863 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029025 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198303
Printed all double excitations greater than 0.026001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4085 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5915 %
||T1||/||T2|| : 6.1309
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 | | 0.776813 |
| 2 1 | 2 1 | 2 | | 0.483427 |
| 2 1 | 4 1 | 4 | | 0.324243 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.051221 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034944 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.043011 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.047121 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035961 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.048167 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.051752 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197391
Printed all double excitations greater than 0.032196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3999 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6001 %
||T1||/||T2|| : 6.1205
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 | | -0.321561 |
| 2 1 | 3 1 | 3 | | 0.912669 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.058951 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.036691 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.047569 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.049312 |
| 2 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | 0.037685 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.047651 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.054280 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.034714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197383
Printed all double excitations greater than 0.032250
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= 0.279269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128979 3.509703
2 0.229548 6.246330
3 0.279269 7.599304
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 -7.368557391705230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3099 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6901 %
||T1||/||T2|| : 7.6268
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 | | -0.592061 |
| 2 1 | 2 1 | 2 | | 0.662266 |
| 2 1 | 3 1 | 3 | | 0.249787 |
| 2 1 | 4 1 | 4 | | 0.327706 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032490 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030845 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.030002 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031691 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.032018 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.030863 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029025 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198303
Printed all double excitations greater than 0.026001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4085 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5915 %
||T1||/||T2|| : 6.1309
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 | | 0.776813 |
| 2 1 | 2 1 | 2 | | 0.483427 |
| 2 1 | 4 1 | 4 | | 0.324243 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.051221 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034944 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.043011 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.047121 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035961 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.048167 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.051752 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197391
Printed all double excitations greater than 0.032196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3999 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6001 %
||T1||/||T2|| : 6.1205
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 | | -0.321561 |
| 2 1 | 3 1 | 3 | | 0.912669 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.058951 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.036691 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.047569 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.049312 |
| 2 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | 0.037685 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.047651 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.054280 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.034714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197383
Printed all double excitations greater than 0.032250
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= 0.229548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128979 3.509703
2 0.229548 6.246330
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 -7.418278283224287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3099 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6901 %
||T1||/||T2|| : 7.6268
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 | | -0.592061 |
| 2 1 | 2 1 | 2 | | 0.662266 |
| 2 1 | 3 1 | 3 | | 0.249787 |
| 2 1 | 4 1 | 4 | | 0.327706 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032490 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030845 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.030002 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031691 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.032018 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.030863 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029025 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198303
Printed all double excitations greater than 0.026001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4085 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5915 %
||T1||/||T2|| : 6.1309
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 | | 0.776813 |
| 2 1 | 2 1 | 2 | | 0.483427 |
| 2 1 | 4 1 | 4 | | 0.324243 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.051221 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034944 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.043011 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.047121 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035961 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.048167 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.051752 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197391
Printed all double excitations greater than 0.032196
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.128979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128979 3.509703
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 -7.518847482246950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3099 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6901 %
||T1||/||T2|| : 7.6268
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 | | -0.592061 |
| 2 1 | 2 1 | 2 | | 0.662266 |
| 2 1 | 3 1 | 3 | | 0.249787 |
| 2 1 | 4 1 | 4 | | 0.327706 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032490 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030845 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.030002 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031691 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.032018 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.030863 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029025 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198303
Printed all double excitations greater than 0.026001
*******************************************************************************
--------------------------
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= 0.286401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1526074377 4.1526596200
2 0.2372663432 6.4563456262
3 0.2864013351 7.7933767671
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.495219262379268
@@ 3 2 -7.410560356811652
@@ 3 3 -7.361425364978912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0755 %
Double Excitation Contribution : 10.9245 %
||T1||/||T2|| : 2.8555
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 | | 0.674216 |
| 3 1 | 2 1 | 2 | | -0.604683 |
| 3 1 | 4 1 | 4 | | -0.209094 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090611 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.072951 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080241 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.073982 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.078966 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.086053 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.069205 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.188760
Printed all double excitations greater than 0.066104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7955 %
Double Excitation Contribution : 10.2045 %
||T1||/||T2|| : 2.9664
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 | | 0.654241 |
| 3 1 | 2 1 | 2 | | 0.617373 |
| 3 1 | 4 1 | 4 | | 0.289720 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.082756 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079479 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082114 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086736 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.079038 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.069291 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.067677 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.067651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.189521
Printed all double excitations greater than 0.063889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1981 %
Double Excitation Contribution : 10.8019 %
||T1||/||T2|| : 2.8736
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 | | 0.919927 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.114115 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.085972 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.092652 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.110375 |
| 3 1 1 1 | 22 4 1 1 | 22 4 | 94 | -0.078362 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.117470 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.117485 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.085061 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.067299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.188889
Printed all double excitations greater than 0.065732
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= 0.286401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152607 4.152660
2 0.237266 6.456346
3 0.286401 7.793377
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 -7.361425364978911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0755 %
Double Excitation Contribution : 10.9245 %
||T1||/||T2|| : 2.8555
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 | | 0.674216 |
| 3 1 | 2 1 | 2 | | -0.604683 |
| 3 1 | 4 1 | 4 | | -0.209094 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090611 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.072951 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080241 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.073982 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.078966 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.086053 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.069205 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.188760
Printed all double excitations greater than 0.066104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7955 %
Double Excitation Contribution : 10.2045 %
||T1||/||T2|| : 2.9664
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 | | 0.654241 |
| 3 1 | 2 1 | 2 | | 0.617373 |
| 3 1 | 4 1 | 4 | | 0.289720 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.082756 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079479 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082114 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086736 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.079038 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.069291 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.067677 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.067651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.189521
Printed all double excitations greater than 0.063889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1981 %
Double Excitation Contribution : 10.8019 %
||T1||/||T2|| : 2.8736
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 | | 0.919927 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.114115 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.085972 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.092652 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.110375 |
| 3 1 1 1 | 22 4 1 1 | 22 4 | 94 | -0.078362 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.117470 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.117485 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.085061 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.067299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.188889
Printed all double excitations greater than 0.065732
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= 0.237266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152607 4.152660
2 0.237266 6.456346
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 -7.410560356811652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0755 %
Double Excitation Contribution : 10.9245 %
||T1||/||T2|| : 2.8555
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 | | 0.674216 |
| 3 1 | 2 1 | 2 | | -0.604683 |
| 3 1 | 4 1 | 4 | | -0.209094 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090611 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.072951 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080241 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.073982 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.078966 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.086053 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.069205 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.188760
Printed all double excitations greater than 0.066104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7955 %
Double Excitation Contribution : 10.2045 %
||T1||/||T2|| : 2.9664
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 | | 0.654241 |
| 3 1 | 2 1 | 2 | | 0.617373 |
| 3 1 | 4 1 | 4 | | 0.289720 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.082756 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079479 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082114 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086736 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.079038 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.069291 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.067677 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.067651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.189521
Printed all double excitations greater than 0.063889
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152607 4.152660
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 -7.495219262379268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0755 %
Double Excitation Contribution : 10.9245 %
||T1||/||T2|| : 2.8555
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 | | 0.674216 |
| 3 1 | 2 1 | 2 | | -0.604683 |
| 3 1 | 4 1 | 4 | | -0.209094 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090611 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.072951 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080241 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.073982 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.078966 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.086053 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.069205 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.188760
Printed all double excitations greater than 0.066104
*******************************************************************************
--------------------------
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= 0.279269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1289792178 3.5097030510
2 0.2295484168 6.2463301653
3 0.2792693084 7.5993044477
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.518847482246949
@@ 3 2 -7.418278283224282
@@ 3 3 -7.368557391705222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3099 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6901 %
||T1||/||T2|| : 7.6268
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 | | -0.592061 |
| 3 1 | 2 1 | 2 | | 0.662266 |
| 3 1 | 3 1 | 3 | | 0.249787 |
| 3 1 | 4 1 | 4 | | 0.327706 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032490 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030845 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.030002 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031691 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.032018 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.030863 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029025 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198303
Printed all double excitations greater than 0.026001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4085 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5915 %
||T1||/||T2|| : 6.1309
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 | | 0.776813 |
| 3 1 | 2 1 | 2 | | 0.483427 |
| 3 1 | 4 1 | 4 | | 0.324243 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.051221 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034944 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.043011 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.047121 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035961 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.048167 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.051752 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197391
Printed all double excitations greater than 0.032196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3999 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6001 %
||T1||/||T2|| : 6.1205
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 | | -0.321561 |
| 3 1 | 3 1 | 3 | | 0.912669 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.058951 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.036691 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.047569 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.049312 |
| 3 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | 0.037685 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.047651 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.054280 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.034714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197383
Printed all double excitations greater than 0.032250
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= 0.279269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128979 3.509703
2 0.229548 6.246330
3 0.279269 7.599304
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 -7.368557391705222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3099 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6901 %
||T1||/||T2|| : 7.6268
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 | | -0.592061 |
| 3 1 | 2 1 | 2 | | 0.662266 |
| 3 1 | 3 1 | 3 | | 0.249787 |
| 3 1 | 4 1 | 4 | | 0.327706 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032490 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030845 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.030002 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031691 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.032018 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.030863 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029025 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198303
Printed all double excitations greater than 0.026001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4085 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5915 %
||T1||/||T2|| : 6.1309
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 | | 0.776813 |
| 3 1 | 2 1 | 2 | | 0.483427 |
| 3 1 | 4 1 | 4 | | 0.324243 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.051221 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034944 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.043011 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.047121 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035961 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.048167 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.051752 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197391
Printed all double excitations greater than 0.032196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3999 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6001 %
||T1||/||T2|| : 6.1205
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 | | -0.321561 |
| 3 1 | 3 1 | 3 | | 0.912669 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.058951 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.036691 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.047569 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.049312 |
| 3 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | 0.037685 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.047651 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.054280 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.034714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197383
Printed all double excitations greater than 0.032250
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= 0.229548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128979 3.509703
2 0.229548 6.246330
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 -7.418278283224282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3099 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6901 %
||T1||/||T2|| : 7.6268
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 | | -0.592061 |
| 3 1 | 2 1 | 2 | | 0.662266 |
| 3 1 | 3 1 | 3 | | 0.249787 |
| 3 1 | 4 1 | 4 | | 0.327706 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032490 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030845 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.030002 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031691 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.032018 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.030863 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029025 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198303
Printed all double excitations greater than 0.026001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4085 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5915 %
||T1||/||T2|| : 6.1309
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 | | 0.776813 |
| 3 1 | 2 1 | 2 | | 0.483427 |
| 3 1 | 4 1 | 4 | | 0.324243 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.051221 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034944 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.043011 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.047121 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035961 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.048167 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.051752 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197391
Printed all double excitations greater than 0.032196
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.128979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128979 3.509703
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 -7.518847482246949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3099 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6901 %
||T1||/||T2|| : 7.6268
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 | | -0.592061 |
| 3 1 | 2 1 | 2 | | 0.662266 |
| 3 1 | 3 1 | 3 | | 0.249787 |
| 3 1 | 4 1 | 4 | | 0.327706 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032490 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030845 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.030002 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031691 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.032018 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.030863 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029025 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198303
Printed all double excitations greater than 0.026001
*******************************************************************************
--------------------------
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= 0.545262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2818985476 7.6708496879
2 0.4763714998 12.9627279086
3 0.5452618478 14.8373296354
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.365928152424403
@@ 4 2 -7.171455200228957
@@ 4 3 -7.102564852262944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1909 %
Double Excitation Contribution : 10.8091 %
||T1||/||T2|| : 2.8725
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 | | 0.931888 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.117043 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.081187 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.093940 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.108596 |
| 4 1 1 1 | 6 1 1 1 | 6 1 | 582 | -0.078265 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.104812 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.111477 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.076644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.188882
Printed all double excitations greater than 0.065754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.4737 %
Double Excitation Contribution : 85.5263 %
||T1||/||T2|| : 0.4114
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 | | 0.099499 |
| 4 1 | 2 1 | 2 | | -0.217316 |
| 4 1 | 3 1 | 3 | | -0.283670 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.268671 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | -0.196885 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.268671 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.376727 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.194570 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.252654 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.194570 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | -0.196885 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.252654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8395
Printed all single excitations greater than 0.076089
Printed all double excitations greater than 0.184961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.5687 %
Double Excitation Contribution : 22.4313 %
||T1||/||T2|| : 1.8596
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 | | 0.832106 |
| 4 1 | 3 1 | 3 | | 0.255513 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.123103 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.142169 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.142169 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.109686 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.119729 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.096344 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.102422 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | 0.095795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9320
Printed all single excitations greater than 0.176146
Printed all double excitations greater than 0.094723
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= 0.545262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281899 7.670850
2 0.476371 12.962728
3 0.545262 14.837330
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 -7.102564852262951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1909 %
Double Excitation Contribution : 10.8091 %
||T1||/||T2|| : 2.8725
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 | | 0.931888 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.117043 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.081187 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.093940 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.108596 |
| 4 1 1 1 | 6 1 1 1 | 6 1 | 582 | -0.078265 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.104812 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.111477 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.076644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.188882
Printed all double excitations greater than 0.065754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.4737 %
Double Excitation Contribution : 85.5263 %
||T1||/||T2|| : 0.4114
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 | | 0.099499 |
| 4 1 | 2 1 | 2 | | -0.217316 |
| 4 1 | 3 1 | 3 | | -0.283670 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.268671 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | -0.196885 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.268671 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.376727 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.194570 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.252654 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.194570 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | -0.196885 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.252654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8395
Printed all single excitations greater than 0.076089
Printed all double excitations greater than 0.184961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.5687 %
Double Excitation Contribution : 22.4313 %
||T1||/||T2|| : 1.8596
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 | | 0.832106 |
| 4 1 | 3 1 | 3 | | 0.255513 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.123103 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.142169 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.142169 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.109686 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.119729 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.096344 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.102422 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | 0.095795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9320
Printed all single excitations greater than 0.176146
Printed all double excitations greater than 0.094723
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= 0.476371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281899 7.670850
2 0.476371 12.962728
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 -7.171455200228957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1909 %
Double Excitation Contribution : 10.8091 %
||T1||/||T2|| : 2.8725
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 | | 0.931888 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.117043 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.081187 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.093940 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.108596 |
| 4 1 1 1 | 6 1 1 1 | 6 1 | 582 | -0.078265 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.104812 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.111477 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.076644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.188882
Printed all double excitations greater than 0.065754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.4737 %
Double Excitation Contribution : 85.5263 %
||T1||/||T2|| : 0.4114
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 | | 0.099499 |
| 4 1 | 2 1 | 2 | | -0.217316 |
| 4 1 | 3 1 | 3 | | -0.283670 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.268671 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | -0.196885 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.268671 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.376727 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.194570 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.252654 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.194570 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | -0.196885 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.252654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8395
Printed all single excitations greater than 0.076089
Printed all double excitations greater than 0.184961
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.281899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281899 7.670850
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 -7.365928152424406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1909 %
Double Excitation Contribution : 10.8091 %
||T1||/||T2|| : 2.8725
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 | | 0.931888 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.117043 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.081187 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.093940 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.108596 |
| 4 1 1 1 | 6 1 1 1 | 6 1 | 582 | -0.078265 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.104812 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.111477 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.076644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.188882
Printed all double excitations greater than 0.065754
*******************************************************************************
--------------------------
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= 0.558788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2821587709 7.6779307234
2 0.5367186306 14.6048568708
3 0.5587883401 15.2054042151
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.365667929152417
@@ 4 2 -7.111108069428351
@@ 4 3 -7.089038359939624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3108 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6892 %
||T1||/||T2|| : 6.0155
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 | | 0.973152 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.060746 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.041961 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.048976 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.055748 |
| 4 1 1 1 | 6 1 1 1 | 6 1 | (-) 582 | 0.040917 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.054602 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.058176 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.033029 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.039825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197293
Printed all double excitations greater than 0.032797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4296 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5704 %
||T1||/||T2|| : 6.1566
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 | | -0.812591 |
| 4 1 | 3 1 | 3 | | -0.530491 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.048728 |
| 4 1 1 1 | 2 5 1 1 | 2 5 | (-) 622 | 0.033112 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.038835 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.044954 |
| 4 1 1 1 | 6 5 1 1 | 6 5 | (-) 626 | -0.032400 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.040883 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.043551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197413
Printed all double excitations greater than 0.032065
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1200 %
Double Excitation Contribution (+/-): 0.0000 % / 2.8800 %
||T1||/||T2|| : 5.8070
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 | | 0.539098 |
| 4 1 | 3 1 | 3 | | -0.819804 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.050250 |
| 4 1 1 1 | 2 9 1 1 | 2 9 | (-) 666 | 0.034758 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.040307 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.044621 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.045801 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | 0.048270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197099
Printed all double excitations greater than 0.033941
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= 0.558788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.282159 7.677931
2 0.536719 14.604857
3 0.558788 15.205404
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 -7.089038359939623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3108 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6892 %
||T1||/||T2|| : 6.0155
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 | | 0.973152 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.060746 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.041961 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.048976 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.055748 |
| 4 1 1 1 | 6 1 1 1 | 6 1 | (-) 582 | 0.040917 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.054602 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.058176 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.033029 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.039825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197293
Printed all double excitations greater than 0.032797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4296 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5704 %
||T1||/||T2|| : 6.1566
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 | | -0.812591 |
| 4 1 | 3 1 | 3 | | -0.530491 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.048728 |
| 4 1 1 1 | 2 5 1 1 | 2 5 | (-) 622 | 0.033112 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.038835 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.044954 |
| 4 1 1 1 | 6 5 1 1 | 6 5 | (-) 626 | -0.032400 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.040883 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.043551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197413
Printed all double excitations greater than 0.032065
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1200 %
Double Excitation Contribution (+/-): 0.0000 % / 2.8800 %
||T1||/||T2|| : 5.8070
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 | | 0.539098 |
| 4 1 | 3 1 | 3 | | -0.819804 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.050250 |
| 4 1 1 1 | 2 9 1 1 | 2 9 | (-) 666 | 0.034758 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.040307 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.044621 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.045801 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | 0.048270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197099
Printed all double excitations greater than 0.033941
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= 0.536719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.282159 7.677931
2 0.536719 14.604857
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 -7.111108069428352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3108 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6892 %
||T1||/||T2|| : 6.0155
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 | | 0.973152 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.060746 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.041961 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.048976 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.055748 |
| 4 1 1 1 | 6 1 1 1 | 6 1 | (-) 582 | 0.040917 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.054602 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.058176 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.033029 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.039825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197293
Printed all double excitations greater than 0.032797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4296 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5704 %
||T1||/||T2|| : 6.1566
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 | | -0.812591 |
| 4 1 | 3 1 | 3 | | -0.530491 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.048728 |
| 4 1 1 1 | 2 5 1 1 | 2 5 | (-) 622 | 0.033112 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.038835 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.044954 |
| 4 1 1 1 | 6 5 1 1 | 6 5 | (-) 626 | -0.032400 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.040883 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.043551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197413
Printed all double excitations greater than 0.032065
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.282159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.282159 7.677931
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 -7.365667929152417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3108 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6892 %
||T1||/||T2|| : 6.0155
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 | | 0.973152 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.060746 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.041961 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.048976 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.055748 |
| 4 1 1 1 | 6 1 1 1 | 6 1 | (-) 582 | 0.040917 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.054602 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.058176 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.033029 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.039825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197293
Printed all double excitations greater than 0.032797
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.6073879925
Total MP2 energy: -7.6383786964
Total CC2 energy: -7.6384444606
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1148668 | 3.12568 | 25210.339 | 96.79 |
| ^1A1 | 2 | 0.2197172 | 5.97881 | 48222.341 | 95.20 |
| ^1A1 | 3 | 0.2296080 | 6.24795 | 50393.131 | 95.71 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0928243 | 2.52588 | 20372.573 | 99.57 |
| ^3A1 | 2 | 0.2019858 | 5.49631 | 44330.762 | 99.20 |
| ^3A1 | 3 | 0.2250156 | 6.12298 | 49385.205 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1623257 | 4.41711 | 35626.373 | 95.59 |
| ^1B1 | 2 | 0.2440006 | 6.63959 | 53551.939 | 95.22 |
| ^1B1 | 3 | 0.2963200 | 8.06328 | 65034.716 | 95.50 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1326359 | 3.60921 | 29110.208 | 99.54 |
| ^3B1 | 2 | 0.2354095 | 6.40582 | 51666.422 | 98.81 |
| ^3B1 | 3 | 0.2878892 | 7.83386 | 63184.365 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1623257 | 4.41711 | 35626.373 | 95.59 |
| ^1B2 | 2 | 0.2440006 | 6.63959 | 53551.939 | 95.22 |
| ^1B2 | 3 | 0.2963200 | 8.06328 | 65034.716 | 95.50 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1326359 | 3.60921 | 29110.208 | 99.54 |
| ^3B2 | 2 | 0.2354095 | 6.40582 | 51666.422 | 98.81 |
| ^3B2 | 3 | 0.2878892 | 7.83386 | 63184.365 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2906321 | 7.90850 | 63786.380 | 95.18 |
| ^1A2 | 2 | 0.5456046 | 14.84666 | 119746.370 | 94.74 |
| ^1A2 | 3 | 0.5705943 | 15.52666 | 125230.982 | 95.29 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2916409 | 7.93595 | 64007.779 | 99.06 |
| ^3A2 | 2 | 0.5455265 | 14.84453 | 119729.228 | 99.15 |
| ^3A2 | 3 | 0.5697722 | 15.50429 | 125050.543 | 99.17 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.5235777013
2 ^1A1 -7.4187273053
3 ^1A1 -7.4088364610
1 ^3A1 -7.5456201878
2 ^3A1 -7.4364586449
3 ^3A1 -7.4134289072
1 ^1B1 -7.4761187578
2 ^1B1 -7.3944438707
3 ^1B1 -7.3421244879
1 ^3B1 -7.5058085928
2 ^3B1 -7.4030349184
3 ^3B1 -7.3505553105
1 ^1B2 -7.4761187578
2 ^1B2 -7.3944438707
3 ^1B2 -7.3421244879
1 ^3B2 -7.5058085928
2 ^3B2 -7.4030349184
3 ^3B2 -7.3505553105
1 ^1A2 -7.3478123280
2 ^1A2 -7.0928398482
3 ^1A2 -7.0678501193
1 ^3A2 -7.3468035583
2 ^3A2 -7.0929179543
3 ^3A2 -7.0686722601
Total SCF energy: -7.6073879925
Total RSTAR energy: -7.6384444606
Total CCSD energy: -7.6478267007
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1063168 | 2.89303 | 23333.841 | 90.46 |
| ^1A1 | 2 | 0.2116027 | 5.75800 | 46441.423 | 89.44 |
| ^1A1 | 3 | 0.2231811 | 6.07307 | 48982.591 | 90.76 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0916855 | 2.49489 | 20122.631 | 98.83 |
| ^3A1 | 2 | 0.1967466 | 5.35375 | 43180.881 | 97.84 |
| ^3A1 | 3 | 0.2189850 | 5.95888 | 48061.645 | 97.35 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1526074 | 4.15266 | 33493.460 | 89.08 |
| ^1B1 | 2 | 0.2372663 | 6.45635 | 52073.942 | 89.80 |
| ^1B1 | 3 | 0.2864013 | 7.79338 | 62857.827 | 89.20 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1289792 | 3.50970 | 28307.665 | 98.31 |
| ^3B1 | 2 | 0.2295484 | 6.24633 | 50380.053 | 97.41 |
| ^3B1 | 3 | 0.2792693 | 7.59930 | 61292.527 | 97.40 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1526074 | 4.15266 | 33493.460 | 89.08 |
| ^1B2 | 2 | 0.2372663 | 6.45635 | 52073.942 | 89.80 |
| ^1B2 | 3 | 0.2864013 | 7.79338 | 62857.827 | 89.20 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1289792 | 3.50970 | 28307.665 | 98.31 |
| ^3B2 | 2 | 0.2295484 | 6.24633 | 50380.053 | 97.41 |
| ^3B2 | 3 | 0.2792693 | 7.59930 | 61292.527 | 97.40 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2818985 | 7.67085 | 61869.579 | 89.19 |
| ^1A2 | 2 | 0.4763715 | 12.96273 | 104551.458 | 14.47 |
| ^1A2 | 3 | 0.5452618 | 14.83733 | 119671.142 | 77.57 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2821588 | 7.67793 | 61926.691 | 97.31 |
| ^3A2 | 2 | 0.5367186 | 14.60486 | 117796.122 | 97.43 |
| ^3A2 | 3 | 0.5587883 | 15.20540 | 122639.863 | 97.12 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.5415098981
2 ^1A1 -7.4362240040
3 ^1A1 -7.4246455942
1 ^3A1 -7.5561412447
2 ^3A1 -7.4510801286
3 ^3A1 -7.4288417329
1 ^1B1 -7.4952192646
2 ^1B1 -7.4105603589
3 ^1B1 -7.3614253670
1 ^3B1 -7.5188474856
2 ^3B1 -7.4182782886
3 ^3B1 -7.3685573970
1 ^1B2 -7.4952192646
2 ^1B2 -7.4105603589
3 ^1B2 -7.3614253670
1 ^3B2 -7.5188474856
2 ^3B2 -7.4182782886
3 ^3B2 -7.3685573970
1 ^1A2 -7.3659281544
2 ^1A2 -7.1714552002
3 ^1A2 -7.1025648543
1 ^3A2 -7.3656679345
2 ^3A2 -7.1111080744
3 ^3A2 -7.0890383650
Total SCF energy: -7.6073879925
Total RSTAR energy: -7.6478267007
Total CC3 energy: -7.6478267001
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1063168 | 2.89303 | 23333.842 | 90.46 |
| ^1A1 | 2 | 0.2116027 | 5.75800 | 46441.424 | 89.44 |
| ^1A1 | 3 | 0.2231811 | 6.07307 | 48982.591 | 90.76 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0916855 | 2.49489 | 20122.631 | 98.83 |
| ^3A1 | 2 | 0.1967466 | 5.35375 | 43180.882 | 97.84 |
| ^3A1 | 3 | 0.2189850 | 5.95888 | 48061.646 | 97.35 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1526074 | 4.15266 | 33493.461 | 89.08 |
| ^1B1 | 2 | 0.2372663 | 6.45635 | 52073.943 | 89.80 |
| ^1B1 | 3 | 0.2864013 | 7.79338 | 62857.827 | 89.20 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1289792 | 3.50970 | 28307.666 | 98.31 |
| ^3B1 | 2 | 0.2295484 | 6.24633 | 50380.054 | 97.41 |
| ^3B1 | 3 | 0.2792693 | 7.59930 | 61292.528 | 97.40 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1526074 | 4.15266 | 33493.461 | 89.08 |
| ^1B2 | 2 | 0.2372663 | 6.45635 | 52073.943 | 89.80 |
| ^1B2 | 3 | 0.2864013 | 7.79338 | 62857.827 | 89.20 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1289792 | 3.50970 | 28307.666 | 98.31 |
| ^3B2 | 2 | 0.2295484 | 6.24633 | 50380.054 | 97.41 |
| ^3B2 | 3 | 0.2792693 | 7.59930 | 61292.528 | 97.40 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2818985 | 7.67085 | 61869.579 | 89.19 |
| ^1A2 | 2 | 0.4763715 | 12.96273 | 104551.458 | 14.47 |
| ^1A2 | 3 | 0.5452618 | 14.83733 | 119671.142 | 77.57 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2821588 | 7.67793 | 61926.692 | 97.31 |
| ^3A2 | 2 | 0.5367186 | 14.60486 | 117796.123 | 97.43 |
| ^3A2 | 3 | 0.5587883 | 15.20540 | 122639.864 | 97.12 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.5415098930
2 ^1A1 -7.4362240007
3 ^1A1 -7.4246455904
1 ^3A1 -7.5561412445
2 ^3A1 -7.4510801244
3 ^3A1 -7.4288417273
1 ^1B1 -7.4952192624
2 ^1B1 -7.4105603568
3 ^1B1 -7.3614253650
1 ^3B1 -7.5188474822
2 ^3B1 -7.4182782832
3 ^3B1 -7.3685573917
1 ^1B2 -7.4952192624
2 ^1B2 -7.4105603568
3 ^1B2 -7.3614253650
1 ^3B2 -7.5188474822
2 ^3B2 -7.4182782832
3 ^3B2 -7.3685573917
1 ^1A2 -7.3659281524
2 ^1A2 -7.1714552002
3 ^1A2 -7.1025648523
1 ^3A2 -7.3656679292
2 ^3A2 -7.1111080694
3 ^3A2 -7.0890383599
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1298.319 407.569
Date and time (Linux) : Sat Jan 18 07:33:42 2020
Host name : cribbar001
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 21 minutes 42 seconds
Total wall time used in DALTON: 6 minutes 49 seconds
Date and time (Linux) : Sat Jan 18 07:33:42 2020
Host name : cribbar001
Reference in New Issue Copy Permalink