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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Sat Jan 18 07:26:54 2020
Host name : nazare106
* 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 2.000
*******************************************************************
*********** 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 -0.25120796 Isotope 1
1 : 0.00000000 0.00000000 1.74879204 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 -0.2512079643
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.7487920357
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 : 1.058354 0.000000
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.058354
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.987087 0.000000 1.000000 0.000000
IC 0.987087 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 511990.19 MHz ( 17.078155 cm-1)
@ Nuclear repulsion energy : 1.500000000000 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 0.99516814 2.52946495 8.43738688
Time used in DERHAM is 0.11 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% )
HERMIT - Megabytes written: 40.878
Time used in TWOINT is 2.20 seconds
Total CPU time used in HERMIT: 2.51 seconds
Total wall time used in HERMIT: 0.65 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
-2.513478 -0.562599 -0.161722 -0.066201
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare106
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 0.27 seconds
@ 1 -7.87945437702 8.22D-01 -7.88D+00 2 0 0 0
Virial theorem: -V/T = 1.922168
@ MULPOP Li 0.58; H -0.58;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.90968827291 1.52D-01 -3.02D-02 2 0 0 0
Virial theorem: -V/T = 1.947542
@ MULPOP Li 0.36; H -0.36;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.91270683427 3.82D-02 -3.02D-03 2 0 0 0
Virial theorem: -V/T = 1.950812
@ MULPOP Li 0.33; H -0.33;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.91315075743 1.12D-02 -4.44D-04 2 0 0 0
Virial theorem: -V/T = 1.951451
@ MULPOP Li 0.33; H -0.33;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.91321791341 2.58D-03 -6.72D-05 2 0 0 0
Virial theorem: -V/T = 1.951599
@ MULPOP Li 0.34; H -0.34;
-----------------------------------------------------------------------------
@ 6 -7.91322230960 3.87D-04 -4.40D-06 2 0 0 0
Virial theorem: -V/T = 1.951643
@ MULPOP Li 0.34; H -0.34;
-----------------------------------------------------------------------------
@ 7 -7.91322239286 3.72D-05 -8.33D-08 2 0 0 0
Virial theorem: -V/T = 1.951655
@ MULPOP Li 0.34; H -0.34;
-----------------------------------------------------------------------------
@ 8 -7.91322239333 3.90D-06 -4.71D-10 2 0 0 0
Virial theorem: -V/T = 1.951655
@ MULPOP Li 0.34; H -0.34;
-----------------------------------------------------------------------------
@ 9 -7.91322239333 4.83D-07 -5.00D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.913222393333 4.83D-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 -2.42132371 -0.32205674 0.00131969 0.04999015 0.06003934
0.14723752 0.17145139 0.18203605 0.19996494 0.35327203
0.38888298 0.43917228 0.46381786 0.49204089 0.51145182
0.67461363 0.79830239 0.90574968 1.00005639 1.00446995
1.09307289 1.22721299
2 B1 0.03162976 0.10512496 0.17848160 0.28617508 0.45753944
0.49521890 0.49689078 0.66442338 0.99463794 1.14965121
1.25401377 1.26233760 1.36018970 1.44982218 1.58436924
1.97002909 2.61103836 3.49324588 4.32228998 5.18480063
3 B2 0.03162976 0.10512496 0.17848160 0.28617508 0.45753944
0.49521890 0.49689078 0.66442338 0.99463794 1.14965121
1.25401377 1.26233760 1.36018970 1.44982218 1.58436924
1.97002909 2.61103836 3.49324588 4.32228998 5.18480063
4 A2 0.17145139 0.46381786 0.51145182 1.00446995 1.22721299
1.25357836 1.34937711 1.98740454 2.96564252 6.36274540
8.82978043
E(LUMO) : 0.00131969 au (symmetry 1)
- E(HOMO) : -0.32205674 au (symmetry 1)
------------------------------------------
gap : 0.32337644 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.269 0.391
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.913222393333
@ Nuclear repulsion: 1.500000000000
@ Electronic energy: -9.413222393333
@ Final gradient norm: 0.000000483393
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare106
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 0.9963 -0.0150 0.0097 0.0297 0.0468 -0.0376 -0.0000
2 Li :s 0.0064 0.2759 0.0738 0.0039 -0.0208 -0.1162 -0.0000
3 Li :s -0.0028 0.0341 11.2271 19.2997 32.8978 -33.9730 -0.0000
4 Li :s -0.0369 0.3553 -18.9345 -39.2437 -53.6973 63.1987 0.0000
5 Li :s 0.0014 0.0109 2.6704 4.3625 5.1344 -4.3092 -0.0000
6 Li :pz -0.0159 0.1220 -0.0399 -0.0093 0.0467 -0.0138 -0.0000
7 Li :pz -0.0303 0.0898 0.2558 -2.2983 1.9610 4.3663 0.0000
8 Li :pz -0.0010 0.0474 0.1333 -1.2239 1.7713 1.1476 0.0000
9 Li :pz 0.0002 0.0028 -0.5572 1.2658 -1.1230 -0.6366 -0.0000
10 Li :dxx 0.0005 -0.0020 -0.0332 0.0125 -0.0824 0.1173 -0.4114
11 Li :dyy 0.0005 -0.0020 -0.0332 0.0125 -0.0824 0.1173 0.4114
12 Li :dzz -0.0057 0.0114 0.0097 -0.2812 0.0770 0.3735 0.0000
13 Li :dxx 0.0007 -0.0113 0.1246 0.3810 0.1060 -1.6408 1.8452
14 Li :dyy 0.0007 -0.0113 0.1246 0.3810 0.1060 -1.6408 -1.8452
15 Li :dzz 0.0058 -0.0010 0.0243 0.7168 0.1138 -0.2452 -0.0000
16 Li :dxx 0.0054 -0.0306 2.0464 4.3860 5.8635 -7.0165 -0.9116
17 Li :dyy 0.0054 -0.0306 2.0464 4.3860 5.8635 -7.0165 0.9116
18 Li :dzz 0.0051 -0.0258 2.1800 4.0669 6.0752 -8.3901 -0.0000
19 Li :fxxz 0.0018 0.0045 -0.0070 0.0957 -0.0587 -0.2684 -0.0142
20 Li :fyyz 0.0018 0.0045 -0.0070 0.0957 -0.0587 -0.2684 0.0142
21 Li :fzzz -0.0002 0.0089 -0.0045 0.0332 -0.0186 -0.0598 -0.0000
22 Li :fxxz 0.0024 0.0008 -0.0281 0.2224 -0.1814 -0.5886 0.0409
23 Li :fyyz 0.0024 0.0008 -0.0281 0.2224 -0.1814 -0.5886 -0.0409
24 Li :fzzz 0.0024 0.0018 -0.0099 0.1712 -0.1142 -0.5902 -0.0000
25 Li :g500 0.0004 0.0003 -0.0073 0.0007 -0.0114 0.0596 -0.1403
26 Li :g500 0.0007 0.0006 -0.0147 0.0014 -0.0228 0.1192 0.0000
27 Li :g500 -0.0001 0.0004 -0.0031 -0.0460 -0.0049 0.0553 -0.1410
28 Li :g500 0.0004 0.0003 -0.0073 0.0007 -0.0114 0.0596 0.1403
29 Li :g500 -0.0001 0.0004 -0.0031 -0.0460 -0.0049 0.0553 0.1410
30 Li :g500 -0.0007 0.0010 0.0058 -0.0576 0.0163 0.0208 0.0000
31 H :s 0.0569 0.8647 -0.1198 -0.1020 0.1211 -0.1486 -0.0000
32 H :s -0.0051 -0.0312 0.0182 -0.0303 0.0406 -0.0046 -0.0000
33 H :s 0.0125 -0.1548 -0.1861 1.6700 -1.3487 -4.0410 -0.0000
34 H :s -0.0170 -0.0167 -0.5253 1.2685 -1.8155 3.0558 0.0000
35 H :pz -0.0021 0.0002 0.0118 0.0059 0.0177 -0.1189 -0.0000
36 H :pz -0.0014 -0.0158 -0.0415 -0.0274 -0.0655 0.4715 0.0000
37 H :pz -0.0103 -0.0162 0.0548 -0.3733 0.3108 0.7777 0.0000
41 H :dxx 0.0000 0.0011 0.0023 -0.0121 0.0109 0.0206 0.0016
42 H :dyy 0.0000 0.0011 0.0023 -0.0121 0.0109 0.0206 -0.0016
43 H :dzz 0.0011 0.0065 0.0003 0.0110 -0.0031 -0.0395 -0.0000
44 H :fxxz -0.0002 0.0007 0.0041 0.0017 0.0068 -0.0424 0.0001
45 H :fyyz -0.0002 0.0007 0.0041 0.0017 0.0068 -0.0424 -0.0001
46 H :fzzz -0.0004 0.0000 0.0044 0.0015 0.0074 -0.0420 -0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0693 -0.0339 -0.1279 0.0916 -0.0084
2 Li :s 0.2810 -0.1020 -0.1162 0.3419 -0.1935
3 Li :s 54.4052 -26.9345 -46.8383 -44.6713 38.6682
4 Li :s -93.8692 26.3132 81.5587 84.8805 -60.5429
5 Li :s 6.2353 -1.2609 -3.4125 -4.4304 2.9252
6 Li :pz -0.0240 0.0938 -0.0513 0.0152 0.0243
7 Li :pz 0.8751 -5.8724 13.8231 -2.1797 5.2836
8 Li :pz -0.1795 -4.9726 -2.0079 2.1891 0.9917
9 Li :pz -0.0287 1.3186 0.0571 -0.3319 -0.2886
10 Li :dxx 0.0443 0.1598 -0.2962 0.1007 0.4575
11 Li :dyy 0.0443 0.1598 -0.2962 0.1007 0.4575
12 Li :dzz -0.0534 -0.2842 2.8205 -1.5994 -0.0105
13 Li :dxx -0.4478 0.0432 -2.5382 0.2004 -3.1999
14 Li :dyy -0.4478 0.0432 -2.5382 0.2004 -3.1999
15 Li :dzz 0.8422 0.2458 -6.7540 5.6562 1.9206
16 Li :dxx 11.0924 -2.9684 -10.6396 -10.1376 7.9382
17 Li :dyy 11.0924 -2.9684 -10.6396 -10.1376 7.9382
18 Li :dzz 10.0096 -4.7693 -13.0931 -9.6918 6.6180
19 Li :fxxz -0.0756 0.1466 -0.9674 0.1912 -0.2741
20 Li :fyyz -0.0756 0.1466 -0.9674 0.1912 -0.2741
21 Li :fzzz 0.0018 0.0911 -0.1050 -0.0343 -0.0453
22 Li :fxxz -0.2240 0.4371 -2.3247 0.6598 -0.6338
23 Li :fyyz -0.2240 0.4371 -2.3247 0.6598 -0.6338
24 Li :fzzz -0.2317 0.1539 -2.4998 0.6964 -0.6764
25 Li :g500 0.0390 0.0301 -0.0218 0.0238 0.1946
26 Li :g500 0.0780 0.0602 -0.0435 0.0476 0.3893
27 Li :g500 -0.0053 -0.0103 0.4579 -0.4179 0.0537
28 Li :g500 0.0390 0.0301 -0.0218 0.0238 0.1946
29 Li :g500 -0.0053 -0.0103 0.4579 -0.4179 0.0537
30 Li :g500 -0.0344 -0.0636 0.5795 -0.4703 -0.1120
31 H :s 0.0230 0.2698 0.1956 0.2532 0.2557
32 H :s 0.0006 -0.1590 0.0718 -0.1202 -0.0266
33 H :s -1.3956 3.2718 -16.1813 4.5176 -4.3385
34 H :s 2.5210 11.1325 24.8018 -12.7263 1.1604
35 H :pz -0.0325 -0.0789 -0.2849 -0.0356 -0.1181
36 H :pz 0.1256 0.2783 1.1604 0.1036 0.4723
37 H :pz 0.2139 -0.8997 2.9960 -0.7775 0.8544
40 H :dzz 0.0006 -0.0017 0.0109 0.0012 0.0046
41 H :dxx 0.0063 -0.0345 0.0736 -0.0250 0.0167
42 H :dyy 0.0063 -0.0345 0.0736 -0.0250 0.0167
43 H :dzz -0.0046 0.0139 -0.0988 -0.0050 -0.0350
44 H :fxxz -0.0116 -0.0289 -0.1023 -0.0119 -0.0417
45 H :fyyz -0.0116 -0.0289 -0.1023 -0.0119 -0.0417
46 H :fzzz -0.0111 -0.0306 -0.0994 -0.0146 -0.0424
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0172 -0.0672 -0.0251 0.1031 -0.0153 0.0000 0.0394
2 Li :px 0.1426 0.2159 -0.0135 1.4249 0.1471 0.0000 0.4724
3 Li :px -0.5256 -2.1532 -0.3074 -2.8217 0.1322 -0.0000 0.1130
4 Li :px 1.2620 1.3075 0.1222 0.9675 -0.0352 0.0000 -0.0338
5 Li :dxz -0.0914 0.0825 -0.8155 0.0072 1.6024 -0.0000 -0.9686
6 Li :dxz 0.3562 -0.4737 3.6575 -0.4321 -7.1398 0.0000 4.8754
7 Li :dxz -0.1744 0.3306 -1.7784 0.0566 1.5087 0.0000 -1.0013
8 Li :fxxx -0.0068 -0.0235 0.0036 -0.0583 0.0451 0.0827 0.0669
9 Li :fxyy -0.0068 -0.0235 0.0036 -0.0583 0.0451 -0.2480 0.0669
10 Li :fxzz -0.0175 -0.0438 -0.0294 -0.1281 -0.0894 -0.0000 -0.1529
11 Li :fxxx 0.0273 0.0766 -0.0119 0.2165 -0.1669 -0.2635 -0.2387
12 Li :fxyy 0.0273 0.0766 -0.0119 0.2165 -0.1669 0.7904 -0.2387
13 Li :fxzz 0.0290 0.0648 0.0819 0.2457 0.5574 0.0000 0.6688
14 Li :g500 -0.0277 0.0368 -0.2756 0.0292 0.5673 0.0068 -0.3243
15 Li :g500 -0.0277 0.0368 -0.2756 0.0292 0.5673 -0.0203 -0.3243
16 Li :g500 -0.0312 0.0285 -0.2771 0.0091 0.5878 0.0000 -0.3122
17 H :px -0.0051 -0.0043 -0.0491 -0.0290 -0.2087 -0.0000 -0.3557
18 H :px 0.0211 0.0077 0.1705 0.1201 0.7824 0.0000 1.3595
19 H :px 0.0314 0.0649 -0.0708 0.1672 -0.6424 -0.0000 -0.8517
21 H :dxz -0.0029 -0.0074 0.0015 -0.0236 -0.0316 -0.0000 -0.0231
22 H :fxxx -0.0021 -0.0012 -0.0181 -0.0115 -0.0763 -0.0008 -0.1340
23 H :fxyy -0.0021 -0.0012 -0.0181 -0.0115 -0.0763 0.0023 -0.1340
24 H :fxzz -0.0024 -0.0019 -0.0185 -0.0130 -0.0756 -0.0000 -0.1323
Orbital 8 9 10
1 Li :px 0.3279 0.0344 0.0195
2 Li :px 0.3427 0.1780 2.8156
3 Li :px 2.3699 0.0598 0.1089
4 Li :px -0.6377 -0.0116 -0.0217
5 Li :dxz 0.1169 3.1451 0.8045
6 Li :dxz -0.0491 -11.7029 -0.9980
7 Li :dxz 0.0316 1.4611 0.0827
8 Li :fxxx 0.1307 0.0013 0.0027
9 Li :fxyy 0.1307 0.0013 0.0027
10 Li :fxzz 0.2985 -0.0365 0.0044
11 Li :fxxx -0.5182 -0.0344 -0.3395
12 Li :fxyy -0.5182 -0.0344 -0.3395
13 Li :fxzz -0.5631 0.0015 0.2877
14 Li :g500 -0.0117 1.0745 0.3493
15 Li :g500 -0.0117 1.0745 0.3493
16 Li :g500 0.0426 1.1333 0.1706
17 H :px 0.0775 0.0796 -1.1719
18 H :px -0.2691 -0.2380 4.3799
19 H :px -0.3571 -0.0929 -3.8697
20 H :dxz -0.0088 0.0030 -0.0130
21 H :dxz 0.0430 -0.0436 0.0761
22 H :fxxx 0.0278 0.0279 -0.4297
23 H :fxyy 0.0278 0.0279 -0.4297
24 H :fxzz 0.0319 0.0329 -0.4340
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0172 -0.0672 -0.0251 0.1031 -0.0153 -0.0000 0.0394
2 Li :py 0.1426 0.2159 -0.0135 1.4249 0.1471 0.0000 0.4724
3 Li :py -0.5256 -2.1532 -0.3074 -2.8217 0.1322 -0.0000 0.1130
4 Li :py 1.2620 1.3075 0.1222 0.9675 -0.0352 -0.0000 -0.0338
5 Li :dyz -0.0914 0.0825 -0.8155 0.0072 1.6024 0.0000 -0.9686
6 Li :dyz 0.3562 -0.4737 3.6575 -0.4321 -7.1398 0.0000 4.8754
7 Li :dyz -0.1744 0.3306 -1.7784 0.0566 1.5087 0.0000 -1.0013
8 Li :fxxy -0.0068 -0.0235 0.0036 -0.0583 0.0451 -0.2480 0.0669
9 Li :fyyy -0.0068 -0.0235 0.0036 -0.0583 0.0451 0.0827 0.0669
10 Li :fyzz -0.0175 -0.0438 -0.0294 -0.1281 -0.0894 -0.0000 -0.1529
11 Li :fxxy 0.0273 0.0766 -0.0119 0.2165 -0.1669 0.7904 -0.2387
12 Li :fyyy 0.0273 0.0766 -0.0119 0.2165 -0.1669 -0.2635 -0.2387
13 Li :fyzz 0.0290 0.0648 0.0819 0.2457 0.5574 -0.0000 0.6688
14 Li :g500 -0.0277 0.0368 -0.2756 0.0292 0.5673 -0.0203 -0.3243
15 Li :g500 -0.0277 0.0368 -0.2756 0.0292 0.5673 0.0068 -0.3243
16 Li :g500 -0.0312 0.0285 -0.2771 0.0091 0.5878 0.0000 -0.3122
17 H :py -0.0051 -0.0043 -0.0491 -0.0290 -0.2087 -0.0000 -0.3557
18 H :py 0.0211 0.0077 0.1705 0.1201 0.7824 0.0000 1.3595
19 H :py 0.0314 0.0649 -0.0708 0.1672 -0.6424 -0.0000 -0.8517
21 H :dyz -0.0029 -0.0074 0.0015 -0.0236 -0.0316 0.0000 -0.0231
22 H :fxxy -0.0021 -0.0012 -0.0181 -0.0115 -0.0763 0.0023 -0.1340
23 H :fyyy -0.0021 -0.0012 -0.0181 -0.0115 -0.0763 -0.0008 -0.1340
24 H :fyzz -0.0024 -0.0019 -0.0185 -0.0130 -0.0756 -0.0000 -0.1323
Orbital 8 9 10
1 Li :py 0.3279 0.0344 0.0195
2 Li :py 0.3427 0.1780 2.8156
3 Li :py 2.3699 0.0598 0.1089
4 Li :py -0.6377 -0.0116 -0.0217
5 Li :dyz 0.1169 3.1451 0.8045
6 Li :dyz -0.0491 -11.7029 -0.9980
7 Li :dyz 0.0316 1.4611 0.0827
8 Li :fxxy 0.1307 0.0013 0.0027
9 Li :fyyy 0.1307 0.0013 0.0027
10 Li :fyzz 0.2985 -0.0365 0.0044
11 Li :fxxy -0.5182 -0.0344 -0.3395
12 Li :fyyy -0.5182 -0.0344 -0.3395
13 Li :fyzz -0.5631 0.0015 0.2877
14 Li :g500 -0.0117 1.0745 0.3493
15 Li :g500 -0.0117 1.0745 0.3493
16 Li :g500 0.0426 1.1333 0.1706
17 H :py 0.0775 0.0796 -1.1719
18 H :py -0.2691 -0.2380 4.3799
19 H :py -0.3571 -0.0929 -3.8697
20 H :dyz -0.0088 0.0030 -0.0130
21 H :dyz 0.0430 -0.0436 0.0761
22 H :fxxy 0.0278 0.0279 -0.4297
23 H :fyyy 0.0278 0.0279 -0.4297
24 H :fyzz 0.0319 0.0329 -0.4340
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8228 -1.6586 -0.8982 3.0806 0.0242 0.0000 0.2892
2 Li :dxy 3.6904 7.6952 4.1260 -11.4900 0.2042 -0.0000 -0.8472
3 Li :dxy -1.8231 -1.6251 -0.8030 1.4354 -0.0254 0.0000 0.0899
4 Li :fxyz -0.0284 0.1928 -0.4080 -0.1447 0.0025 -0.0000 1.6751
5 Li :fxyz 0.0817 -0.6380 1.1406 0.0817 0.0924 0.0000 -1.0414
6 Li :g500 -0.2806 -0.5835 -0.3022 1.0741 -0.1363 0.2887 0.0688
7 Li :g500 -0.2806 -0.5835 -0.3022 1.0741 -0.1363 -0.2887 0.0688
8 Li :g500 -0.2819 -0.5611 -0.3561 1.0795 0.6870 -0.0000 0.1638
9 H :dxy -0.0008 0.0026 -0.0065 0.0015 0.0321 -0.0000 0.0213
10 H :dxy 0.0031 -0.0213 0.0542 0.0036 -0.2239 0.0000 -0.1445
11 H :fxyz 0.0001 0.0054 -0.0081 -0.0050 0.0091 -0.0000 0.0194
Orbital 8 9 10
1 Li :dxy -0.8145 -0.5593 0.1028
2 Li :dxy 9.8927 0.2203 0.9951
3 Li :dxy -0.9544 -0.0187 -0.0892
4 Li :fxyz -0.0057 -0.9284 0.2451
5 Li :fxyz -0.0031 0.3065 -0.1594
6 Li :g500 -1.0928 0.0337 -0.1197
7 Li :g500 -1.0928 0.0337 -0.1197
8 Li :g500 -1.0993 -0.3689 -0.1113
9 H :dxy -0.0021 -0.1642 -0.0812
10 H :dxy 0.0130 1.6021 -0.1075
11 H :fxyz 0.0106 -0.0017 1.0267
Total CPU time used in SIRIUS : 1.37 seconds
Total wall time used in SIRIUS : 0.42 seconds
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare106
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4213
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 : -7.9436582496246775
Iter. 1: Coupled cluster CC2 energy : -7.9436559496768417
Iter. 2: Coupled cluster CC2 energy : -7.9437143471027092
Iter. 3: Coupled cluster CC2 energy : -7.9437163231732697
Iter. 4: Coupled cluster CC2 energy : -7.9437152849629484
Iter. 5: Coupled cluster CC2 energy : -7.9437155119772633
Iter. 6: Coupled cluster CC2 energy : -7.9437155574449259
Iter. 7: Coupled cluster CC2 energy : -7.9437155491250007
CC2 energy converged to within 0.10D-07 is -7.943715549125
Final 2-norm of the CC vector function: 1.61308763D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9132223933
Total MP2 energy: -7.9436582496
Total CC2 energy: -7.9437155491
+--------------------------------------------+
! 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 0.1563080860 4.2533593840
2 0.2426452952 6.6027143544
3 0.2595311334 7.0622013849
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.787407463097304
@@ 1 2 -7.701070253927516
@@ 1 3 -7.684184415743089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3931 %
Double Excitation Contribution : 3.6069 %
||T1||/||T2|| : 5.1696
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 | | 0.818018 |
| 1 1 | 3 1 | 3 | | -0.491785 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061818 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.084249 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.060961 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.061085 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.046366 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.039024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.196360
Printed all double excitations greater than 0.037984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7045 %
Double Excitation Contribution : 4.2955 %
||T1||/||T2|| : 4.7202
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 | | 0.200467 |
| 1 1 | 2 1 | 2 | | 0.892981 |
| 1 1 | 6 1 | 6 | | -0.217137 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.081119 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.059685 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.042276 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.079569 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.083606 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.063138 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.043490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.195657
Printed all double excitations greater than 0.041451
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0141 %
Double Excitation Contribution : 3.9859 %
||T1||/||T2|| : 4.9080
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 | | 0.496996 |
| 1 1 | 2 1 | 2 | | -0.292999 |
| 1 1 | 3 1 | 3 | | 0.743304 |
| 1 1 | 7 1 | 7 | | 0.200788 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050528 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.050326 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.040108 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.042779 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.062818 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.049346 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.062513 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.068945 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.046428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195974
Printed all double excitations greater than 0.039929
--------------------------
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 0.1378199340 3.7502711758
2 0.2261777712 6.1546102325
3 0.2550696646 6.9407986438
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.805895615128829
@@ 1 2 -7.717537777903403
@@ 1 3 -7.688645884521474
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5100 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4900 %
||T1||/||T2|| : 14.2512
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 | | 0.775212 |
| 1 1 | 3 1 | 3 | | -0.519025 |
| 1 1 | 7 1 | 7 | | -0.217972 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.017078 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.026092 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.023035 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.021856 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.018039 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.014036 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.017283 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.014282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.199509
Printed all double excitations greater than 0.013999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2568 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7432 %
||T1||/||T2|| : 11.5564
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 | | 0.845729 |
| 1 1 | 4 1 | 4 | | 0.293789 |
| 1 1 | 6 1 | 6 | | -0.227493 |
| 1 1 | 7 1 | 7 | | -0.274920 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035190 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025708 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.027300 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.030436 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.028513 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.020809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.199255
Printed all double excitations greater than 0.017242
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8748 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1252 %
||T1||/||T2|| : 9.3740
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 | | 0.595178 |
| 1 1 | 3 1 | 3 | | 0.718701 |
| 1 1 | 6 1 | 6 | | -0.235491 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.051979 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.031219 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.034899 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.023462 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024940 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.028769 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.024076 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.023614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.198872
Printed all double excitations greater than 0.021215
*******************************************************************************
--------------------------
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 0.1935930082 5.2679337259
2 0.2726417586 7.4189596445
3 0.3201864046 8.7127152751
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.750122540946932
@@ 2 2 -7.671073790540619
@@ 2 3 -7.623529144497156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6730 %
Double Excitation Contribution : 4.3270 %
||T1||/||T2|| : 4.7022
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 | | 0.743755 |
| 2 1 | 2 1 | 2 | | -0.580078 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063119 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.044654 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.051243 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.065544 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.059805 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.048516 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.047927 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.047419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.195625
Printed all double excitations greater than 0.041603
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5928 %
Double Excitation Contribution : 4.4072 %
||T1||/||T2|| : 4.6573
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 | | 0.623178 |
| 2 1 | 2 1 | 2 | | 0.699085 |
| 2 1 | 4 1 | 4 | | -0.265447 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.057510 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.053202 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.060023 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.059882 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.047730 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.052060 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.050671 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.055063 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.055634 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.043838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.195543
Printed all double excitations greater than 0.041986
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8931 %
Double Excitation Contribution : 4.1069 %
||T1||/||T2|| : 4.8321
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 | | 0.948575 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.060606 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.057798 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.051152 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.075586 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.084902 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.063795 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.050075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.195850
Printed all double excitations greater than 0.040531
*******************************************************************************
--------------------------
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 0.1711540574 4.6573388163
2 0.2642237646 7.1898943773
3 0.3107429843 8.4557467364
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.772561491677397
@@ 2 2 -7.679491784475168
@@ 2 3 -7.632972564821042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4784 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5216 %
||T1||/||T2|| : 13.8107
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 | | -0.633330 |
| 2 1 | 2 1 | 2 | | 0.633485 |
| 2 1 | 3 1 | 3 | | 0.307614 |
| 2 1 | 4 1 | 4 | | -0.270122 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.018673 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.015438 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.016036 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021233 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.022217 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.018382 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.015805 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.016613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199478
Printed all double excitations greater than 0.014444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9424 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0576 %
||T1||/||T2|| : 9.6723
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 | | 0.759748 |
| 2 1 | 2 1 | 2 | | 0.527201 |
| 2 1 | 4 1 | 4 | | -0.280028 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032975 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.026028 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.028931 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.035868 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037181 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.198940
Printed all double excitations greater than 0.020568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1505 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8495 %
||T1||/||T2|| : 10.8035
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 | | -0.400505 |
| 2 1 | 3 1 | 3 | | 0.887227 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.019843 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.019786 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.030826 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.020559 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.025996 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.030535 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.029655 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.027801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.199149
Printed all double excitations greater than 0.018434
*******************************************************************************
--------------------------
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 0.1935930082 5.2679337259
2 0.2726417586 7.4189596445
3 0.3201864046 8.7127152751
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.750122540946930
@@ 3 2 -7.671073790540616
@@ 3 3 -7.623529144497159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6730 %
Double Excitation Contribution : 4.3270 %
||T1||/||T2|| : 4.7022
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 | | 0.743755 |
| 3 1 | 2 1 | 2 | | -0.580078 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063119 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.044654 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.051243 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.065544 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.059805 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.048516 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.047927 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.047419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.195625
Printed all double excitations greater than 0.041603
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5928 %
Double Excitation Contribution : 4.4072 %
||T1||/||T2|| : 4.6573
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 | | 0.623178 |
| 3 1 | 2 1 | 2 | | 0.699085 |
| 3 1 | 4 1 | 4 | | -0.265447 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.057510 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.053202 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.060023 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.059882 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.047730 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.052060 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.050671 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.055063 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.055634 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.043838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.195543
Printed all double excitations greater than 0.041986
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8931 %
Double Excitation Contribution : 4.1069 %
||T1||/||T2|| : 4.8321
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 | | 0.948575 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.060606 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.057798 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.051152 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.075586 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.084902 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.063795 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.050075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.195850
Printed all double excitations greater than 0.040531
*******************************************************************************
--------------------------
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 0.1711540574 4.6573388163
2 0.2642237646 7.1898943773
3 0.3107429843 8.4557467364
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.772561491677400
@@ 3 2 -7.679491784475168
@@ 3 3 -7.632972564821043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4784 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5216 %
||T1||/||T2|| : 13.8107
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 | | -0.633330 |
| 3 1 | 2 1 | 2 | | 0.633485 |
| 3 1 | 3 1 | 3 | | 0.307614 |
| 3 1 | 4 1 | 4 | | -0.270122 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.018673 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.015438 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.016036 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021233 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.022217 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.018382 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.015805 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.016613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199478
Printed all double excitations greater than 0.014444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9424 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0576 %
||T1||/||T2|| : 9.6723
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 | | 0.759748 |
| 3 1 | 2 1 | 2 | | 0.527201 |
| 3 1 | 4 1 | 4 | | -0.280028 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032975 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.026028 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.028931 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.035868 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037181 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.198940
Printed all double excitations greater than 0.020568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1505 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8495 %
||T1||/||T2|| : 10.8035
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 | | -0.400505 |
| 3 1 | 3 1 | 3 | | 0.887227 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.019843 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.019786 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.030826 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.020559 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.025996 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.030535 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.029655 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.027801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.199149
Printed all double excitations greater than 0.018434
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1071
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 36
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3169483027 8.6246020387
2 0.5764230318 15.6852685853
3 0.5991588532 16.3039417585
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.626767246453318
@@ 4 2 -7.367292517343526
@@ 4 3 -7.344556695878195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6220 %
Double Excitation Contribution : 4.3780 %
||T1||/||T2|| : 4.6735
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 | | 0.966714 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.075552 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.056048 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.062345 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.083857 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.075709 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.063220 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.043808 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.043782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.195573
Printed all double excitations greater than 0.041847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2011 %
Double Excitation Contribution : 4.7989 %
||T1||/||T2|| : 4.4540
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 | | 0.793146 |
| 4 1 | 3 1 | 3 | | 0.542251 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.044456 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.056652 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.050282 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.059654 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.056232 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | 0.044685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.195142
Printed all double excitations greater than 0.043813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7744 %
Double Excitation Contribution : 4.2256 %
||T1||/||T2|| : 4.7608
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 | | -0.559576 |
| 4 1 | 3 1 | 3 | | 0.798822 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.045282 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.043183 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.041996 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | -0.045755 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | -0.055972 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | 0.058817 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | 0.047523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.195729
Printed all double excitations greater than 0.041113
*******************************************************************************
--------------------------
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 0.3177915418 8.6475477436
2 0.5758667644 15.6701317798
3 0.5982437716 16.2790411200
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.625924007287227
@@ 4 2 -7.367848784725528
@@ 4 3 -7.345471777532413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1126 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8874 %
||T1||/||T2|| : 10.5684
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 | | 0.983140 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.033659 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.026156 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.028600 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.036754 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.037787 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.030648 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.022076 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.021772 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.020381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199111
Printed all double excitations greater than 0.018840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2220 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7780 %
||T1||/||T2|| : 11.2932
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 | | 0.744566 |
| 4 1 | 3 1 | 3 | | 0.636949 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.023995 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.020281 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.026353 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.024595 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.020230 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.018772 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.018636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.199220
Printed all double excitations greater than 0.017641
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2051 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7949 %
||T1||/||T2|| : 11.1713
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 | | -0.647831 |
| 4 1 | 3 1 | 3 | | 0.752327 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.022777 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.019362 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.024965 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.023656 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.019325 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.021815 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.018945 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.023087 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.023815 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.020888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199203
Printed all double excitations greater than 0.017832
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 : -7.9437155491250007
Iter. 1: Coupled cluster CCSD energy : -7.9486433177657032
Iter. 2: Coupled cluster CCSD energy : -7.9513512110612341
Iter. 3: Coupled cluster CCSD energy : -7.9514187428063554
Iter. 4: Coupled cluster CCSD energy : -7.9514523965586212
Iter. 5: Coupled cluster CCSD energy : -7.9514596649001952
Iter. 6: Coupled cluster CCSD energy : -7.9514592698426743
Iter. 7: Coupled cluster CCSD energy : -7.9514596726729030
Iter. 8: Coupled cluster CCSD energy : -7.9514607133856607
Iter. 9: Coupled cluster CCSD energy : -7.9514606463305144
Iter. 10: Coupled cluster CCSD energy : -7.9514606185866024
Iter. 11: Coupled cluster CCSD energy : -7.9514606145231719
CCSD energy converged to within 0.10D-07 is -7.951460614523
Final 2-norm of the CC vector function: 1.31367169D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9132223933
Total RSTAR energy: -7.9437155491
Total CCSD energy: -7.9514606145
+--------------------------------------------+
! 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 0.1473186937 4.0087455765
2 0.2351088295 6.3976366908
3 0.2535902528 6.9005418008
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.804141920787691
@@ 1 2 -7.716351785017199
@@ 1 3 -7.697870361723739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5180 %
Double Excitation Contribution : 8.4820 %
||T1||/||T2|| : 3.2848
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 | | 0.792061 |
| 1 1 | 3 1 | 3 | | -0.485446 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076073 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.116558 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.085248 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101377 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.068044 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.069775 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | -0.060185 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.063980 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.060781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.191330
Printed all double excitations greater than 0.058248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3718 %
Double Excitation Contribution : 8.6282 %
||T1||/||T2|| : 3.2542
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 | | 0.879547 |
| 1 1 | 6 1 | 6 | | -0.216478 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097375 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.063265 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.068355 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.102609 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.121573 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.092114 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061835 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.079383 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | 0.064398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.191177
Printed all double excitations greater than 0.058748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3558 %
Double Excitation Contribution : 7.6442 %
||T1||/||T2|| : 3.4759
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 | | 0.510639 |
| 1 1 | 2 1 | 2 | | -0.245790 |
| 1 1 | 3 1 | 3 | | 0.725280 |
| 1 1 | 7 1 | 7 | | 0.198460 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.056530 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.071490 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.064952 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.077525 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.104200 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.065828 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.062169 |
| 1 1 1 1 | 12 3 1 1 | 12 3 | 69 | -0.058654 |
| 1 1 1 1 | 16 3 1 1 | 16 3 | 123 | 0.057313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.192204
Printed all double excitations greater than 0.055296
--------------------------
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 0.1346084789 3.6628830380
2 0.2212559590 6.0206809091
3 0.2497820007 6.7969139909
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.816852135597690
@@ 1 2 -7.730204655522594
@@ 1 3 -7.701678613783362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7983 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2017 %
||T1||/||T2|| : 9.0671
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 | | 0.781379 |
| 1 1 | 3 1 | 3 | | -0.518693 |
| 1 1 | 7 1 | 7 | | -0.201194 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023138 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035177 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.036777 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033754 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.027682 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.026671 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.030098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3135 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6865 %
||T1||/||T2|| : 7.6350
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 | | 0.855941 |
| 1 1 | 4 1 | 4 | | 0.287110 |
| 1 1 | 6 1 | 6 | | -0.229478 |
| 1 1 | 7 1 | 7 | | -0.267618 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044570 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.039860 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034724 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.045964 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.039266 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.030055 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.036570 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.027116 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.030892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198306
Printed all double excitations greater than 0.025973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8982 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1018 %
||T1||/||T2|| : 6.8248
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 | | 0.590274 |
| 1 1 | 3 1 | 3 | | 0.718183 |
| 1 1 | 6 1 | 6 | | -0.230476 |
| 1 1 | 7 1 | 7 | | 0.208884 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.062046 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034725 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.049182 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.031559 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.029555 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.035274 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.034331 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.033138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197887
Printed all double excitations greater than 0.028995
*******************************************************************************
--------------------------
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 0.1847271365 5.0266810860
2 0.2661620724 7.2426384147
3 0.3114088969 8.4738671395
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.766733477997372
@@ 2 2 -7.685298542106469
@@ 2 3 -7.640051717639480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0003 %
Double Excitation Contribution : 8.9997 %
||T1||/||T2|| : 3.1799
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 | | 0.713964 |
| 2 1 | 2 1 | 2 | | -0.574327 |
| 2 1 | 3 1 | 3 | | -0.198077 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073921 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068443 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.078344 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090070 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068189 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.060328 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063803 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.065526 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.069615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.190788
Printed all double excitations greater than 0.059999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6367 %
Double Excitation Contribution : 8.3633 %
||T1||/||T2|| : 3.3101
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 | | 0.626592 |
| 2 1 | 2 1 | 2 | | 0.668367 |
| 2 1 | 4 1 | 4 | | -0.261462 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060727 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.066994 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082725 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066246 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058695 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066544 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.066017 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.070259 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081439 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.060565 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.058422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.191454
Printed all double excitations greater than 0.057839
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3323 %
Double Excitation Contribution : 8.6677 %
||T1||/||T2|| : 3.2461
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 | | 0.920793 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085745 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.070055 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.080859 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.099829 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125464 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.093953 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.067307 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.087164 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.062079 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.070839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.191136
Printed all double excitations greater than 0.058882
*******************************************************************************
--------------------------
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 0.1658520807 4.5130646910
2 0.2588726983 7.0442844549
3 0.3030971354 8.2476926055
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.785608533785303
@@ 2 2 -7.692587916225012
@@ 2 3 -7.648363479079964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4596 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5404 %
||T1||/||T2|| : 7.9949
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 | | -0.637831 |
| 2 1 | 2 1 | 2 | | 0.630298 |
| 2 1 | 3 1 | 3 | | 0.299916 |
| 2 1 | 4 1 | 4 | | -0.261854 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028223 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026351 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030810 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036758 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028595 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025087 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027481 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9483 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0517 %
||T1||/||T2|| : 6.9094
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 | | 0.746727 |
| 2 1 | 2 1 | 2 | | 0.537986 |
| 2 1 | 4 1 | 4 | | -0.284837 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037316 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.036016 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040918 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050534 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.039523 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029957 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035233 |
| 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.029994 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.197938
Printed all double excitations greater than 0.028648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9634 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0366 %
||T1||/||T2|| : 6.9355
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 | | -0.376696 |
| 2 1 | 3 1 | 3 | | 0.890569 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043991 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.040713 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.043149 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.051195 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.041895 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032119 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035571 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.031680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.197953
Printed all double excitations greater than 0.028542
*******************************************************************************
--------------------------
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 0.1847271365 5.0266810860
2 0.2661620724 7.2426384147
3 0.3114088969 8.4738671395
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.766733477997370
@@ 3 2 -7.685298542106469
@@ 3 3 -7.640051717639464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0003 %
Double Excitation Contribution : 8.9997 %
||T1||/||T2|| : 3.1799
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 | | 0.713964 |
| 3 1 | 2 1 | 2 | | -0.574327 |
| 3 1 | 3 1 | 3 | | -0.198077 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073921 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068443 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.078344 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090070 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068189 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.060328 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063803 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.065526 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.069615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.190788
Printed all double excitations greater than 0.059999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6367 %
Double Excitation Contribution : 8.3633 %
||T1||/||T2|| : 3.3101
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 | | 0.626592 |
| 3 1 | 2 1 | 2 | | 0.668367 |
| 3 1 | 4 1 | 4 | | -0.261462 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060727 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.066994 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082725 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066246 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058695 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066544 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.066017 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.070259 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081439 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.060565 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.058422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.191454
Printed all double excitations greater than 0.057839
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3323 %
Double Excitation Contribution : 8.6677 %
||T1||/||T2|| : 3.2461
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 | | 0.920793 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085745 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.070055 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.080859 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.099829 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125464 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.093953 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.067307 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.087164 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.062079 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.070839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.191136
Printed all double excitations greater than 0.058882
*******************************************************************************
--------------------------
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 0.1658520807 4.5130646910
2 0.2588726983 7.0442844549
3 0.3030971354 8.2476926055
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.785608533785303
@@ 3 2 -7.692587916225012
@@ 3 3 -7.648363479079951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4596 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5404 %
||T1||/||T2|| : 7.9949
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 | | -0.637831 |
| 3 1 | 2 1 | 2 | | 0.630298 |
| 3 1 | 3 1 | 3 | | 0.299916 |
| 3 1 | 4 1 | 4 | | -0.261854 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028223 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026351 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030810 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036758 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028595 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025087 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027481 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9483 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0517 %
||T1||/||T2|| : 6.9094
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 | | 0.746727 |
| 3 1 | 2 1 | 2 | | 0.537986 |
| 3 1 | 4 1 | 4 | | -0.284837 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037316 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.036016 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040918 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050534 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.039523 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029957 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035233 |
| 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.029994 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.197938
Printed all double excitations greater than 0.028648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9634 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0366 %
||T1||/||T2|| : 6.9355
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 | | -0.376696 |
| 3 1 | 3 1 | 3 | | 0.890569 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043991 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.040713 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.043149 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.051195 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.041895 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032119 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035571 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.031680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.197953
Printed all double excitations greater than 0.028542
*******************************************************************************
--------------------------
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 0.3093409919 8.4175965838
2 0.5550773878 15.1044240666
3 0.5861038106 15.9486959764
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.642119622574342
@@ 4 2 -7.396383226690923
@@ 4 3 -7.365356803951594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3870 %
Double Excitation Contribution : 8.6130 %
||T1||/||T2|| : 3.2573
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 | | 0.944354 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.092559 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.066135 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.086154 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.100519 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.117964 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.091066 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.074024 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.080398 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.074149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.191193
Printed all double excitations greater than 0.058696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.1165 %
Double Excitation Contribution : 32.8835 %
||T1||/||T2|| : 1.4286
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 | | 0.525176 |
| 4 1 | 3 1 | 3 | | 0.603937 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.136888 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.136888 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.194631 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.142296 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.124432 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.142296 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.124432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8873
Printed all single excitations greater than 0.163849
Printed all double excitations greater than 0.114688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3899 %
Double Excitation Contribution : 15.6101 %
||T1||/||T2|| : 2.3251
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 | | -0.788240 |
| 4 1 | 3 1 | 3 | | 0.467479 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.079323 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.079323 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.083445 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.081677 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.081677 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.084573 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.089070 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.098925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.183728
Printed all double excitations greater than 0.079019
*******************************************************************************
--------------------------
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 0.3092189525 8.4142757224
2 0.5674305921 15.4405718537
3 0.5887817535 16.0215665100
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.642241661990739
@@ 4 2 -7.384030022439171
@@ 4 3 -7.362678861033919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8563 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1437 %
||T1||/||T2|| : 6.7564
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 | | 0.976556 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047189 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.033732 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.044098 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.050895 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.060691 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.046746 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038230 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.041292 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.030099 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.038378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197845
Printed all double excitations greater than 0.029282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9709 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0291 %
||T1||/||T2|| : 6.9486
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 | | 0.746073 |
| 4 1 | 3 1 | 3 | | 0.624920 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035553 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.033015 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.038190 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043200 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.032601 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.029839 |
| 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | -0.029808 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.028759 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.030092 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.035171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.197961
Printed all double excitations greater than 0.028489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8407 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1593 %
||T1||/||T2|| : 6.7314
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 | | -0.634968 |
| 4 1 | 3 1 | 3 | | 0.753989 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.030817 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.033803 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.038335 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.029638 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.035205 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.032740 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.036918 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.045046 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.034994 |
| 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | 0.030635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.197829
Printed all double excitations greater than 0.029389
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 : -7.9514606145231719
Iter. 1: Coupled cluster CC3 energy : -7.9514606224393081
CC3 energy converged to within 0.10D-07 is -7.951460622439
Final 2-norm of the CC vector function: 3.75873947D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9132223933
Total RSTAR energy: -7.9514606145
Total CC3 energy: -7.9514606224
+--------------------------------------------+
! 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= 0.253590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1473187036 4.0087458452
2 0.2351088256 6.3976365847
3 0.2535902585 6.9005419562
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.804141918829598
@@ 1 2 -7.716351796833190
@@ 1 3 -7.697870363930279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5180 %
Double Excitation Contribution : 8.4820 %
||T1||/||T2|| : 3.2848
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 | | 0.792061 |
| 1 1 | 3 1 | 3 | | -0.485446 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076073 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.116558 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.085248 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101377 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.068044 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.069775 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | -0.060185 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.063980 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.060781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.191330
Printed all double excitations greater than 0.058248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3718 %
Double Excitation Contribution : 8.6282 %
||T1||/||T2|| : 3.2542
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 | | 0.879547 |
| 1 1 | 6 1 | 6 | | -0.216478 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097375 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.063265 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.068355 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.102609 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.121573 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.092114 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061835 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.079383 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | 0.064398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.191177
Printed all double excitations greater than 0.058748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3558 %
Double Excitation Contribution : 7.6442 %
||T1||/||T2|| : 3.4759
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 | | 0.510639 |
| 1 1 | 2 1 | 2 | | -0.245790 |
| 1 1 | 3 1 | 3 | | 0.725280 |
| 1 1 | 7 1 | 7 | | 0.198460 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.056530 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.071490 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.064952 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.077525 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.104200 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.065828 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.062169 |
| 1 1 1 1 | 12 3 1 1 | 12 3 | 69 | -0.058654 |
| 1 1 1 1 | 16 3 1 1 | 16 3 | 123 | 0.057313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.192204
Printed all double excitations greater than 0.055296
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= 0.253590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147319 4.008746
2 0.235109 6.397637
3 0.253590 6.900542
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 -7.697870363930282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5180 %
Double Excitation Contribution : 8.4820 %
||T1||/||T2|| : 3.2848
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 | | 0.792061 |
| 1 1 | 3 1 | 3 | | -0.485446 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076073 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.116558 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.085248 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101377 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.068044 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.069775 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | -0.060185 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.063980 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.060781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.191330
Printed all double excitations greater than 0.058248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3718 %
Double Excitation Contribution : 8.6282 %
||T1||/||T2|| : 3.2542
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 | | 0.879547 |
| 1 1 | 6 1 | 6 | | -0.216478 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097375 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.063265 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.068355 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.102609 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.121573 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.092114 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061835 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.079383 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | 0.064398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.191177
Printed all double excitations greater than 0.058748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3558 %
Double Excitation Contribution : 7.6442 %
||T1||/||T2|| : 3.4759
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 | | 0.510639 |
| 1 1 | 2 1 | 2 | | -0.245790 |
| 1 1 | 3 1 | 3 | | 0.725280 |
| 1 1 | 7 1 | 7 | | 0.198460 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.056530 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.071490 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.064952 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.077525 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.104200 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.065828 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.062169 |
| 1 1 1 1 | 12 3 1 1 | 12 3 | 69 | -0.058654 |
| 1 1 1 1 | 16 3 1 1 | 16 3 | 123 | 0.057313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.192204
Printed all double excitations greater than 0.055296
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= 0.235109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147319 4.008746
2 0.235109 6.397637
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 -7.716351796833488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5180 %
Double Excitation Contribution : 8.4820 %
||T1||/||T2|| : 3.2848
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 | | 0.792061 |
| 1 1 | 3 1 | 3 | | -0.485446 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076073 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.116558 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.085248 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101377 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.068044 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.069775 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | -0.060185 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.063980 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.060781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.191330
Printed all double excitations greater than 0.058248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3718 %
Double Excitation Contribution : 8.6282 %
||T1||/||T2|| : 3.2542
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 | | 0.879547 |
| 1 1 | 6 1 | 6 | | -0.216478 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097375 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.063265 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.068355 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.102609 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.121573 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.092114 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061835 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.079383 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | 0.064398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.191177
Printed all double excitations greater than 0.058748
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147319 4.008746
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 -7.804141918829573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5180 %
Double Excitation Contribution : 8.4820 %
||T1||/||T2|| : 3.2848
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 | | 0.792061 |
| 1 1 | 3 1 | 3 | | -0.485446 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076073 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.116558 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.085248 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101377 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.068044 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.069775 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | -0.060185 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.063980 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.060781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.191330
Printed all double excitations greater than 0.058248
--------------------------
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= 0.249782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1346084717 3.6628828407
2 0.2212559687 6.0206811729
3 0.2497820019 6.7969140214
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.816852150761623
@@ 1 2 -7.730204653743315
@@ 1 3 -7.701678620575510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7983 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2017 %
||T1||/||T2|| : 9.0671
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 | | 0.781379 |
| 1 1 | 3 1 | 3 | | -0.518693 |
| 1 1 | 7 1 | 7 | | -0.201194 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023138 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035177 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.036777 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033754 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.027682 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.026671 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.030098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3135 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6865 %
||T1||/||T2|| : 7.6350
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 | | 0.855941 |
| 1 1 | 4 1 | 4 | | 0.287110 |
| 1 1 | 6 1 | 6 | | -0.229478 |
| 1 1 | 7 1 | 7 | | -0.267618 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044570 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.039860 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034724 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.045964 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.039266 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.030055 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.036570 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.027116 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.030892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198306
Printed all double excitations greater than 0.025973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8982 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1018 %
||T1||/||T2|| : 6.8248
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 | | 0.590274 |
| 1 1 | 3 1 | 3 | | 0.718183 |
| 1 1 | 6 1 | 6 | | -0.230476 |
| 1 1 | 7 1 | 7 | | 0.208884 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.062046 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034725 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.049182 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.031559 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.029555 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.035274 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.034331 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.033138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197887
Printed all double excitations greater than 0.028995
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= 0.249782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134608 3.662883
2 0.221256 6.020681
3 0.249782 6.796914
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 -7.701678620575607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7983 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2017 %
||T1||/||T2|| : 9.0671
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 | | 0.781379 |
| 1 1 | 3 1 | 3 | | -0.518693 |
| 1 1 | 7 1 | 7 | | -0.201194 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023138 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035177 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.036777 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033754 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.027682 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.026671 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.030098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3135 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6865 %
||T1||/||T2|| : 7.6350
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 | | 0.855941 |
| 1 1 | 4 1 | 4 | | 0.287110 |
| 1 1 | 6 1 | 6 | | -0.229478 |
| 1 1 | 7 1 | 7 | | -0.267618 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044570 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.039860 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034724 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.045964 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.039266 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.030055 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.036570 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.027116 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.030892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198306
Printed all double excitations greater than 0.025973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8982 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1018 %
||T1||/||T2|| : 6.8248
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 | | 0.590274 |
| 1 1 | 3 1 | 3 | | 0.718183 |
| 1 1 | 6 1 | 6 | | -0.230476 |
| 1 1 | 7 1 | 7 | | 0.208884 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.062046 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034725 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.049182 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.031559 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.029555 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.035274 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.034331 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.033138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197887
Printed all double excitations greater than 0.028995
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= 0.221256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134608 3.662883
2 0.221256 6.020681
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 -7.730204653743343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7983 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2017 %
||T1||/||T2|| : 9.0671
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 | | 0.781379 |
| 1 1 | 3 1 | 3 | | -0.518693 |
| 1 1 | 7 1 | 7 | | -0.201194 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023138 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035177 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.036777 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033754 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.027682 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.026671 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.030098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3135 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6865 %
||T1||/||T2|| : 7.6350
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 | | 0.855941 |
| 1 1 | 4 1 | 4 | | 0.287110 |
| 1 1 | 6 1 | 6 | | -0.229478 |
| 1 1 | 7 1 | 7 | | -0.267618 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044570 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.039860 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034724 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.045964 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.039266 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.030055 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.036570 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.027116 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.030892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198306
Printed all double excitations greater than 0.025973
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134608 3.662883
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 -7.816852150761624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7983 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2017 %
||T1||/||T2|| : 9.0671
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 | | 0.781379 |
| 1 1 | 3 1 | 3 | | -0.518693 |
| 1 1 | 7 1 | 7 | | -0.201194 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023138 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035177 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.036777 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033754 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.027682 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.026671 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.030098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021925
*******************************************************************************
--------------------------
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= 0.311409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1847271378 5.0266811199
2 0.2661620734 7.2426384422
3 0.3114088971 8.4738671447
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.766733484668244
@@ 2 2 -7.685298549010933
@@ 2 3 -7.640051725365749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0003 %
Double Excitation Contribution : 8.9997 %
||T1||/||T2|| : 3.1799
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 | | 0.713964 |
| 2 1 | 2 1 | 2 | | -0.574327 |
| 2 1 | 3 1 | 3 | | -0.198077 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073921 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068443 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.078344 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090070 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068189 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.060328 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063803 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.065526 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.069615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.190788
Printed all double excitations greater than 0.059999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6367 %
Double Excitation Contribution : 8.3633 %
||T1||/||T2|| : 3.3101
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 | | 0.626592 |
| 2 1 | 2 1 | 2 | | 0.668367 |
| 2 1 | 4 1 | 4 | | -0.261462 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060727 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.066994 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082725 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066246 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058695 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066544 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.066017 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.070259 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081439 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.060565 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.058422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.191454
Printed all double excitations greater than 0.057839
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3323 %
Double Excitation Contribution : 8.6677 %
||T1||/||T2|| : 3.2461
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 | | 0.920793 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085745 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.070055 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.080859 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.099829 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125464 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.093953 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.067307 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.087164 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.062079 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.070839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.191136
Printed all double excitations greater than 0.058882
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= 0.311409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184727 5.026681
2 0.266162 7.242638
3 0.311409 8.473867
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 -7.640051725365749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0003 %
Double Excitation Contribution : 8.9997 %
||T1||/||T2|| : 3.1799
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 | | 0.713964 |
| 2 1 | 2 1 | 2 | | -0.574327 |
| 2 1 | 3 1 | 3 | | -0.198077 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073921 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068443 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.078344 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090070 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068189 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.060328 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063803 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.065526 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.069615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.190788
Printed all double excitations greater than 0.059999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6367 %
Double Excitation Contribution : 8.3633 %
||T1||/||T2|| : 3.3101
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 | | 0.626592 |
| 2 1 | 2 1 | 2 | | 0.668367 |
| 2 1 | 4 1 | 4 | | -0.261462 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060727 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.066994 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082725 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066246 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058695 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066544 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.066017 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.070259 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081439 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.060565 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.058422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.191454
Printed all double excitations greater than 0.057839
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3323 %
Double Excitation Contribution : 8.6677 %
||T1||/||T2|| : 3.2461
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 | | 0.920793 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085745 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.070055 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.080859 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.099829 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125464 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.093953 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.067307 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.087164 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.062079 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.070839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.191136
Printed all double excitations greater than 0.058882
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= 0.266162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184727 5.026681
2 0.266162 7.242638
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 -7.685298549010933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0003 %
Double Excitation Contribution : 8.9997 %
||T1||/||T2|| : 3.1799
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 | | 0.713964 |
| 2 1 | 2 1 | 2 | | -0.574327 |
| 2 1 | 3 1 | 3 | | -0.198077 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073921 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068443 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.078344 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090070 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068189 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.060328 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063803 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.065526 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.069615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.190788
Printed all double excitations greater than 0.059999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6367 %
Double Excitation Contribution : 8.3633 %
||T1||/||T2|| : 3.3101
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 | | 0.626592 |
| 2 1 | 2 1 | 2 | | 0.668367 |
| 2 1 | 4 1 | 4 | | -0.261462 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060727 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.066994 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082725 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066246 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058695 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066544 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.066017 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.070259 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081439 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.060565 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.058422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.191454
Printed all double excitations greater than 0.057839
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.184727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184727 5.026681
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 -7.766733484668243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0003 %
Double Excitation Contribution : 8.9997 %
||T1||/||T2|| : 3.1799
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 | | 0.713964 |
| 2 1 | 2 1 | 2 | | -0.574327 |
| 2 1 | 3 1 | 3 | | -0.198077 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073921 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068443 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.078344 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090070 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068189 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.060328 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063803 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.065526 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.069615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.190788
Printed all double excitations greater than 0.059999
*******************************************************************************
--------------------------
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= 0.303097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1658520830 4.5130647524
2 0.2588726999 7.0442844981
3 0.3030971384 8.2476926873
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.785608539443730
@@ 2 2 -7.692587922553725
@@ 2 3 -7.648363483989923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4596 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5404 %
||T1||/||T2|| : 7.9949
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 | | -0.637831 |
| 2 1 | 2 1 | 2 | | 0.630298 |
| 2 1 | 3 1 | 3 | | 0.299916 |
| 2 1 | 4 1 | 4 | | -0.261854 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028223 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026351 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030810 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036758 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028595 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025087 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027481 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9483 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0517 %
||T1||/||T2|| : 6.9094
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 | | 0.746727 |
| 2 1 | 2 1 | 2 | | 0.537986 |
| 2 1 | 4 1 | 4 | | -0.284837 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037316 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.036016 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040918 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050534 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.039523 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029957 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035233 |
| 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.029994 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.197938
Printed all double excitations greater than 0.028648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9634 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0366 %
||T1||/||T2|| : 6.9355
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 | | -0.376696 |
| 2 1 | 3 1 | 3 | | 0.890569 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043991 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.040713 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.043149 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.051195 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.041895 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032119 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035571 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.031680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.197953
Printed all double excitations greater than 0.028542
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= 0.303097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165852 4.513065
2 0.258873 7.044284
3 0.303097 8.247693
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 -7.648363483989923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4596 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5404 %
||T1||/||T2|| : 7.9949
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 | | -0.637831 |
| 2 1 | 2 1 | 2 | | 0.630298 |
| 2 1 | 3 1 | 3 | | 0.299916 |
| 2 1 | 4 1 | 4 | | -0.261854 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028223 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026351 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030810 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036758 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028595 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025087 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027481 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9483 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0517 %
||T1||/||T2|| : 6.9094
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 | | 0.746727 |
| 2 1 | 2 1 | 2 | | 0.537986 |
| 2 1 | 4 1 | 4 | | -0.284837 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037316 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.036016 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040918 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050534 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.039523 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029957 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035233 |
| 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.029994 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.197938
Printed all double excitations greater than 0.028648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9634 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0366 %
||T1||/||T2|| : 6.9355
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 | | -0.376696 |
| 2 1 | 3 1 | 3 | | 0.890569 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043991 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.040713 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.043149 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.051195 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.041895 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032119 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035571 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.031680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.197953
Printed all double excitations greater than 0.028542
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= 0.258873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165852 4.513065
2 0.258873 7.044284
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 -7.692587922553725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4596 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5404 %
||T1||/||T2|| : 7.9949
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 | | -0.637831 |
| 2 1 | 2 1 | 2 | | 0.630298 |
| 2 1 | 3 1 | 3 | | 0.299916 |
| 2 1 | 4 1 | 4 | | -0.261854 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028223 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026351 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030810 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036758 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028595 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025087 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027481 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9483 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0517 %
||T1||/||T2|| : 6.9094
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 | | 0.746727 |
| 2 1 | 2 1 | 2 | | 0.537986 |
| 2 1 | 4 1 | 4 | | -0.284837 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037316 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.036016 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040918 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050534 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.039523 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029957 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035233 |
| 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.029994 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.197938
Printed all double excitations greater than 0.028648
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165852 4.513065
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 -7.785608539443729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4596 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5404 %
||T1||/||T2|| : 7.9949
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 | | -0.637831 |
| 2 1 | 2 1 | 2 | | 0.630298 |
| 2 1 | 3 1 | 3 | | 0.299916 |
| 2 1 | 4 1 | 4 | | -0.261854 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028223 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026351 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030810 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036758 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028595 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025087 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027481 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024822
*******************************************************************************
--------------------------
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= 0.311409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1847271378 5.0266811199
2 0.2661620734 7.2426384422
3 0.3114088971 8.4738671447
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.766733484668243
@@ 3 2 -7.685298549010932
@@ 3 3 -7.640051725365733
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0003 %
Double Excitation Contribution : 8.9997 %
||T1||/||T2|| : 3.1799
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 | | 0.713964 |
| 3 1 | 2 1 | 2 | | -0.574327 |
| 3 1 | 3 1 | 3 | | -0.198077 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073921 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068443 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.078344 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090070 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068189 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.060328 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063803 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.065526 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.069615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.190788
Printed all double excitations greater than 0.059999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6367 %
Double Excitation Contribution : 8.3633 %
||T1||/||T2|| : 3.3101
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 | | 0.626592 |
| 3 1 | 2 1 | 2 | | 0.668367 |
| 3 1 | 4 1 | 4 | | -0.261462 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060727 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.066994 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082725 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066246 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058695 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066544 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.066017 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.070259 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081439 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.060565 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.058422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.191454
Printed all double excitations greater than 0.057839
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3323 %
Double Excitation Contribution : 8.6677 %
||T1||/||T2|| : 3.2461
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 | | 0.920793 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085745 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.070055 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.080859 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.099829 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125464 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.093953 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.067307 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.087164 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.062079 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.070839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.191136
Printed all double excitations greater than 0.058882
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= 0.311409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184727 5.026681
2 0.266162 7.242638
3 0.311409 8.473867
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 -7.640051725365733
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0003 %
Double Excitation Contribution : 8.9997 %
||T1||/||T2|| : 3.1799
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 | | 0.713964 |
| 3 1 | 2 1 | 2 | | -0.574327 |
| 3 1 | 3 1 | 3 | | -0.198077 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073921 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068443 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.078344 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090070 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068189 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.060328 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063803 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.065526 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.069615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.190788
Printed all double excitations greater than 0.059999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6367 %
Double Excitation Contribution : 8.3633 %
||T1||/||T2|| : 3.3101
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 | | 0.626592 |
| 3 1 | 2 1 | 2 | | 0.668367 |
| 3 1 | 4 1 | 4 | | -0.261462 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060727 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.066994 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082725 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066246 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058695 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066544 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.066017 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.070259 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081439 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.060565 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.058422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.191454
Printed all double excitations greater than 0.057839
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3323 %
Double Excitation Contribution : 8.6677 %
||T1||/||T2|| : 3.2461
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 | | 0.920793 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085745 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.070055 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.080859 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.099829 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125464 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.093953 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.067307 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.087164 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.062079 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.070839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.191136
Printed all double excitations greater than 0.058882
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= 0.266162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184727 5.026681
2 0.266162 7.242638
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 -7.685298549010932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0003 %
Double Excitation Contribution : 8.9997 %
||T1||/||T2|| : 3.1799
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 | | 0.713964 |
| 3 1 | 2 1 | 2 | | -0.574327 |
| 3 1 | 3 1 | 3 | | -0.198077 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073921 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068443 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.078344 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090070 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068189 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.060328 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063803 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.065526 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.069615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.190788
Printed all double excitations greater than 0.059999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6367 %
Double Excitation Contribution : 8.3633 %
||T1||/||T2|| : 3.3101
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 | | 0.626592 |
| 3 1 | 2 1 | 2 | | 0.668367 |
| 3 1 | 4 1 | 4 | | -0.261462 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060727 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.066994 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082725 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066246 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058695 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066544 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.066017 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.070259 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081439 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.060565 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.058422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.191454
Printed all double excitations greater than 0.057839
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.184727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184727 5.026681
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 -7.766733484668243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0003 %
Double Excitation Contribution : 8.9997 %
||T1||/||T2|| : 3.1799
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 | | 0.713964 |
| 3 1 | 2 1 | 2 | | -0.574327 |
| 3 1 | 3 1 | 3 | | -0.198077 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073921 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068443 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.078344 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090070 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068189 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.060328 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063803 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.065526 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.069615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.190788
Printed all double excitations greater than 0.059999
*******************************************************************************
--------------------------
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= 0.303097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1658520830 4.5130647524
2 0.2588726999 7.0442844981
3 0.3030971384 8.2476926873
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.785608539443728
@@ 3 2 -7.692587922553724
@@ 3 3 -7.648363483989908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4596 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5404 %
||T1||/||T2|| : 7.9949
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 | | -0.637831 |
| 3 1 | 2 1 | 2 | | 0.630298 |
| 3 1 | 3 1 | 3 | | 0.299916 |
| 3 1 | 4 1 | 4 | | -0.261854 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028223 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026351 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030810 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036758 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028595 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025087 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027481 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9483 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0517 %
||T1||/||T2|| : 6.9094
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 | | 0.746727 |
| 3 1 | 2 1 | 2 | | 0.537986 |
| 3 1 | 4 1 | 4 | | -0.284837 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037316 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.036016 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040918 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050534 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.039523 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029957 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035233 |
| 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.029994 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.197938
Printed all double excitations greater than 0.028648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9634 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0366 %
||T1||/||T2|| : 6.9355
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 | | -0.376696 |
| 3 1 | 3 1 | 3 | | 0.890569 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043991 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.040713 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.043149 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.051195 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.041895 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032119 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035571 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.031680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.197953
Printed all double excitations greater than 0.028542
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= 0.303097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165852 4.513065
2 0.258873 7.044284
3 0.303097 8.247693
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 -7.648363483989908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4596 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5404 %
||T1||/||T2|| : 7.9949
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 | | -0.637831 |
| 3 1 | 2 1 | 2 | | 0.630298 |
| 3 1 | 3 1 | 3 | | 0.299916 |
| 3 1 | 4 1 | 4 | | -0.261854 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028223 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026351 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030810 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036758 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028595 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025087 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027481 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9483 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0517 %
||T1||/||T2|| : 6.9094
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 | | 0.746727 |
| 3 1 | 2 1 | 2 | | 0.537986 |
| 3 1 | 4 1 | 4 | | -0.284837 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037316 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.036016 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040918 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050534 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.039523 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029957 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035233 |
| 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.029994 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.197938
Printed all double excitations greater than 0.028648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9634 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0366 %
||T1||/||T2|| : 6.9355
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 | | -0.376696 |
| 3 1 | 3 1 | 3 | | 0.890569 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043991 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.040713 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.043149 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.051195 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.041895 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032119 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035571 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.031680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.197953
Printed all double excitations greater than 0.028542
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= 0.258873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165852 4.513065
2 0.258873 7.044284
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 -7.692587922553724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4596 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5404 %
||T1||/||T2|| : 7.9949
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 | | -0.637831 |
| 3 1 | 2 1 | 2 | | 0.630298 |
| 3 1 | 3 1 | 3 | | 0.299916 |
| 3 1 | 4 1 | 4 | | -0.261854 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028223 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026351 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030810 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036758 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028595 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025087 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027481 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9483 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0517 %
||T1||/||T2|| : 6.9094
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 | | 0.746727 |
| 3 1 | 2 1 | 2 | | 0.537986 |
| 3 1 | 4 1 | 4 | | -0.284837 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037316 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.036016 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040918 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050534 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.039523 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029957 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035233 |
| 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.029994 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.197938
Printed all double excitations greater than 0.028648
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165852 4.513065
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 -7.785608539443729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4596 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5404 %
||T1||/||T2|| : 7.9949
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 | | -0.637831 |
| 3 1 | 2 1 | 2 | | 0.630298 |
| 3 1 | 3 1 | 3 | | 0.299916 |
| 3 1 | 4 1 | 4 | | -0.261854 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028223 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026351 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030810 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036758 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028595 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025087 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027481 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024822
*******************************************************************************
--------------------------
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= 0.586104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3093409927 8.4175966054
2 0.5550773909 15.1044241512
3 0.5861038121 15.9486960171
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.642119629696691
@@ 4 2 -7.396383231495316
@@ 4 3 -7.365356810373060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3870 %
Double Excitation Contribution : 8.6130 %
||T1||/||T2|| : 3.2573
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 | | 0.944354 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.092559 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.066135 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.086154 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.100519 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.117964 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.091066 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.074024 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.080398 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.074149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.191193
Printed all double excitations greater than 0.058696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.1165 %
Double Excitation Contribution : 32.8835 %
||T1||/||T2|| : 1.4286
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 | | 0.525176 |
| 4 1 | 3 1 | 3 | | 0.603937 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.136888 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.136888 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.194631 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.142296 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.124432 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.142296 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.124432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8873
Printed all single excitations greater than 0.163849
Printed all double excitations greater than 0.114688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3899 %
Double Excitation Contribution : 15.6101 %
||T1||/||T2|| : 2.3251
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 | | -0.788240 |
| 4 1 | 3 1 | 3 | | 0.467479 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.079323 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.079323 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.083446 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.081677 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.081677 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.084573 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.089070 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.098925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.183728
Printed all double excitations greater than 0.079019
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= 0.586104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309341 8.417597
2 0.555077 15.104424
3 0.586104 15.948696
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 -7.365356810373060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3870 %
Double Excitation Contribution : 8.6130 %
||T1||/||T2|| : 3.2573
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 | | 0.944354 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.092559 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.066135 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.086154 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.100519 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.117964 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.091066 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.074024 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.080398 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.074149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.191193
Printed all double excitations greater than 0.058696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.1165 %
Double Excitation Contribution : 32.8835 %
||T1||/||T2|| : 1.4286
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 | | 0.525176 |
| 4 1 | 3 1 | 3 | | 0.603937 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.136888 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.136888 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.194631 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.142296 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.124432 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.142296 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.124432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8873
Printed all single excitations greater than 0.163849
Printed all double excitations greater than 0.114688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3899 %
Double Excitation Contribution : 15.6101 %
||T1||/||T2|| : 2.3251
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 | | -0.788240 |
| 4 1 | 3 1 | 3 | | 0.467479 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.079323 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.079323 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.083446 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.081677 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.081677 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.084573 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.089070 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.098925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.183728
Printed all double excitations greater than 0.079019
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= 0.555077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309341 8.417597
2 0.555077 15.104424
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 -7.396383231495322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3870 %
Double Excitation Contribution : 8.6130 %
||T1||/||T2|| : 3.2573
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 | | 0.944354 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.092559 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.066135 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.086154 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.100519 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.117964 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.091066 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.074024 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.080398 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.074149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.191193
Printed all double excitations greater than 0.058696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.1165 %
Double Excitation Contribution : 32.8835 %
||T1||/||T2|| : 1.4286
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 | | 0.525176 |
| 4 1 | 3 1 | 3 | | 0.603937 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.136888 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.136888 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.194631 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.142296 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.124432 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.142296 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.124432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8873
Printed all single excitations greater than 0.163849
Printed all double excitations greater than 0.114688
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.309341
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309341 8.417597
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 -7.642119629696690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3870 %
Double Excitation Contribution : 8.6130 %
||T1||/||T2|| : 3.2573
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 | | 0.944354 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.092559 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.066135 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.086154 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.100519 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.117964 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.091066 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.074024 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.080398 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.074149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.191193
Printed all double excitations greater than 0.058696
*******************************************************************************
--------------------------
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= 0.588782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3092189546 8.4142757773
2 0.5674305948 15.4405719271
3 0.5887817563 16.0215665873
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.642241667886356
@@ 4 2 -7.384030027657017
@@ 4 3 -7.362678866110946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8563 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1437 %
||T1||/||T2|| : 6.7564
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 | | 0.976556 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047189 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.033732 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.044098 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.050895 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.060691 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.046746 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038230 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.041292 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.030099 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.038378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197845
Printed all double excitations greater than 0.029282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9709 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0291 %
||T1||/||T2|| : 6.9486
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 | | 0.746073 |
| 4 1 | 3 1 | 3 | | 0.624920 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035553 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.033015 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.038190 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043200 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.032601 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.029839 |
| 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | -0.029808 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.028759 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.030092 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.035171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.197961
Printed all double excitations greater than 0.028489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8407 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1593 %
||T1||/||T2|| : 6.7314
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 | | -0.634968 |
| 4 1 | 3 1 | 3 | | 0.753989 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.030817 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.033803 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.038335 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.029638 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.035205 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.032740 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.036918 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.045046 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.034994 |
| 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | 0.030635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.197829
Printed all double excitations greater than 0.029389
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= 0.588782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309219 8.414276
2 0.567431 15.440572
3 0.588782 16.021567
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 -7.362678866110945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8563 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1437 %
||T1||/||T2|| : 6.7564
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 | | 0.976556 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047189 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.033732 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.044098 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.050895 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.060691 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.046746 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038230 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.041292 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.030099 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.038378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197845
Printed all double excitations greater than 0.029282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9709 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0291 %
||T1||/||T2|| : 6.9486
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 | | 0.746073 |
| 4 1 | 3 1 | 3 | | 0.624920 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035553 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.033015 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.038190 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043200 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.032601 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.029839 |
| 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | -0.029808 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.028759 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.030092 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.035171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.197961
Printed all double excitations greater than 0.028489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8407 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1593 %
||T1||/||T2|| : 6.7314
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 | | -0.634968 |
| 4 1 | 3 1 | 3 | | 0.753989 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.030817 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.033803 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.038335 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.029638 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.035205 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.032740 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.036918 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.045046 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.034994 |
| 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | 0.030635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.197829
Printed all double excitations greater than 0.029389
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= 0.567431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309219 8.414276
2 0.567431 15.440572
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 -7.384030027657017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8563 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1437 %
||T1||/||T2|| : 6.7564
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 | | 0.976556 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047189 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.033732 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.044098 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.050895 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.060691 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.046746 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038230 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.041292 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.030099 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.038378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197845
Printed all double excitations greater than 0.029282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9709 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0291 %
||T1||/||T2|| : 6.9486
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 | | 0.746073 |
| 4 1 | 3 1 | 3 | | 0.624920 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035553 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.033015 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.038190 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043200 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.032601 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.029839 |
| 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | -0.029808 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.028759 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.030092 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.035171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.197961
Printed all double excitations greater than 0.028489
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.309219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309219 8.414276
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 -7.642241667886357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8563 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1437 %
||T1||/||T2|| : 6.7564
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 | | 0.976556 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047189 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.033732 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.044098 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.050895 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.060691 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.046746 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038230 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.041292 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.030099 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.038378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197845
Printed all double excitations greater than 0.029282
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9132223933
Total MP2 energy: -7.9436582496
Total CC2 energy: -7.9437155491
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1563081 | 4.25336 | 34305.659 | 96.39 |
| ^1A1 | 2 | 0.2426453 | 6.60271 | 53254.486 | 95.70 |
| ^1A1 | 3 | 0.2595311 | 7.06220 | 56960.499 | 96.01 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1378199 | 3.75027 | 30247.979 | 99.51 |
| ^3A1 | 2 | 0.2261778 | 6.15461 | 49640.283 | 99.26 |
| ^3A1 | 3 | 0.2550697 | 6.94080 | 55981.320 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1935930 | 5.26793 | 42488.754 | 95.67 |
| ^1B1 | 2 | 0.2726418 | 7.41896 | 59837.949 | 95.59 |
| ^1B1 | 3 | 0.3201864 | 8.71272 | 70272.792 | 95.89 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1711541 | 4.65734 | 37563.973 | 99.48 |
| ^3B1 | 2 | 0.2642238 | 7.18989 | 57990.413 | 98.94 |
| ^3B1 | 3 | 0.3107430 | 8.45575 | 68200.201 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1935930 | 5.26793 | 42488.754 | 95.67 |
| ^1B2 | 2 | 0.2726418 | 7.41896 | 59837.949 | 95.59 |
| ^1B2 | 3 | 0.3201864 | 8.71272 | 70272.792 | 95.89 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1711541 | 4.65734 | 37563.973 | 99.48 |
| ^3B2 | 2 | 0.2642238 | 7.18989 | 57990.413 | 98.94 |
| ^3B2 | 3 | 0.3107430 | 8.45575 | 68200.201 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3169483 | 8.62460 | 69562.111 | 95.62 |
| ^1A2 | 2 | 0.5764230 | 15.68527 | 126510.231 | 95.20 |
| ^1A2 | 3 | 0.5991589 | 16.30394 | 131500.167 | 95.77 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3177915 | 8.64755 | 69747.181 | 99.11 |
| ^3A2 | 2 | 0.5758668 | 15.67013 | 126388.145 | 99.22 |
| ^3A2 | 3 | 0.5982438 | 16.27904 | 131299.330 | 99.21 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7874074631
2 ^1A1 -7.7010702539
3 ^1A1 -7.6841844157
1 ^3A1 -7.8058956151
2 ^3A1 -7.7175377779
3 ^3A1 -7.6886458845
1 ^1B1 -7.7501225409
2 ^1B1 -7.6710737905
3 ^1B1 -7.6235291445
1 ^3B1 -7.7725614917
2 ^3B1 -7.6794917845
3 ^3B1 -7.6329725648
1 ^1B2 -7.7501225409
2 ^1B2 -7.6710737905
3 ^1B2 -7.6235291445
1 ^3B2 -7.7725614917
2 ^3B2 -7.6794917845
3 ^3B2 -7.6329725648
1 ^1A2 -7.6267672465
2 ^1A2 -7.3672925173
3 ^1A2 -7.3445566959
1 ^3A2 -7.6259240073
2 ^3A2 -7.3678487847
3 ^3A2 -7.3454717775
Total SCF energy: -7.9132223933
Total RSTAR energy: -7.9437155491
Total CCSD energy: -7.9514606145
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1473187 | 4.00875 | 32332.716 | 91.52 |
| ^1A1 | 2 | 0.2351088 | 6.39764 | 51600.423 | 91.37 |
| ^1A1 | 3 | 0.2535903 | 6.90054 | 55656.627 | 92.36 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1346085 | 3.66288 | 29543.146 | 98.80 |
| ^3A1 | 2 | 0.2212560 | 6.02068 | 48560.070 | 98.31 |
| ^3A1 | 3 | 0.2497820 | 6.79691 | 54820.812 | 97.90 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1847271 | 5.02668 | 40542.920 | 91.00 |
| ^1B1 | 2 | 0.2661621 | 7.24264 | 58415.822 | 91.64 |
| ^1B1 | 3 | 0.3114089 | 8.47387 | 68346.352 | 91.33 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1658521 | 4.51306 | 36400.324 | 98.46 |
| ^3B1 | 2 | 0.2588727 | 7.04428 | 56815.990 | 97.95 |
| ^3B1 | 3 | 0.3030971 | 8.24769 | 66522.131 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1847271 | 5.02668 | 40542.920 | 91.00 |
| ^1B2 | 2 | 0.2661621 | 7.24264 | 58415.822 | 91.64 |
| ^1B2 | 3 | 0.3114089 | 8.47387 | 68346.352 | 91.33 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1658521 | 4.51306 | 36400.324 | 98.46 |
| ^3B2 | 2 | 0.2588727 | 7.04428 | 56815.990 | 97.95 |
| ^3B2 | 3 | 0.3030971 | 8.24769 | 66522.131 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3093410 | 8.41760 | 67892.500 | 91.39 |
| ^1A2 | 2 | 0.5550774 | 15.10442 | 121825.404 | 67.12 |
| ^1A2 | 3 | 0.5861038 | 15.94870 | 128634.917 | 84.39 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3092190 | 8.41428 | 67865.715 | 97.86 |
| ^3A2 | 2 | 0.5674306 | 15.44057 | 124536.619 | 97.97 |
| ^3A2 | 3 | 0.5887818 | 16.02157 | 129222.657 | 97.84 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8041419208
2 ^1A1 -7.7163517850
3 ^1A1 -7.6978703617
1 ^3A1 -7.8168521356
2 ^3A1 -7.7302046555
3 ^3A1 -7.7016786138
1 ^1B1 -7.7667334780
2 ^1B1 -7.6852985421
3 ^1B1 -7.6400517176
1 ^3B1 -7.7856085338
2 ^3B1 -7.6925879162
3 ^3B1 -7.6483634791
1 ^1B2 -7.7667334780
2 ^1B2 -7.6852985421
3 ^1B2 -7.6400517176
1 ^3B2 -7.7856085338
2 ^3B2 -7.6925879162
3 ^3B2 -7.6483634791
1 ^1A2 -7.6421196226
2 ^1A2 -7.3963832267
3 ^1A2 -7.3653568040
1 ^3A2 -7.6422416620
2 ^3A2 -7.3840300224
3 ^3A2 -7.3626788610
Total SCF energy: -7.9132223933
Total RSTAR energy: -7.9514606145
Total CC3 energy: -7.9514606224
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1473187 | 4.00875 | 32332.718 | 91.52 |
| ^1A1 | 2 | 0.2351088 | 6.39764 | 51600.422 | 91.37 |
| ^1A1 | 3 | 0.2535903 | 6.90054 | 55656.628 | 92.36 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1346085 | 3.66288 | 29543.144 | 98.80 |
| ^3A1 | 2 | 0.2212560 | 6.02068 | 48560.072 | 98.31 |
| ^3A1 | 3 | 0.2497820 | 6.79691 | 54820.812 | 97.90 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1847271 | 5.02668 | 40542.920 | 91.00 |
| ^1B1 | 2 | 0.2661621 | 7.24264 | 58415.822 | 91.64 |
| ^1B1 | 3 | 0.3114089 | 8.47387 | 68346.352 | 91.33 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1658521 | 4.51306 | 36400.324 | 98.46 |
| ^3B1 | 2 | 0.2588727 | 7.04428 | 56815.990 | 97.95 |
| ^3B1 | 3 | 0.3030971 | 8.24769 | 66522.132 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1847271 | 5.02668 | 40542.920 | 91.00 |
| ^1B2 | 2 | 0.2661621 | 7.24264 | 58415.822 | 91.64 |
| ^1B2 | 3 | 0.3114089 | 8.47387 | 68346.352 | 91.33 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1658521 | 4.51306 | 36400.324 | 98.46 |
| ^3B2 | 2 | 0.2588727 | 7.04428 | 56815.990 | 97.95 |
| ^3B2 | 3 | 0.3030971 | 8.24769 | 66522.132 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3093410 | 8.41760 | 67892.500 | 91.39 |
| ^1A2 | 2 | 0.5550774 | 15.10442 | 121825.405 | 67.12 |
| ^1A2 | 3 | 0.5861038 | 15.94870 | 128634.917 | 84.39 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3092190 | 8.41428 | 67865.715 | 97.86 |
| ^3A2 | 2 | 0.5674306 | 15.44057 | 124536.619 | 97.97 |
| ^3A2 | 3 | 0.5887818 | 16.02157 | 129222.658 | 97.84 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8041419188
2 ^1A1 -7.7163517968
3 ^1A1 -7.6978703639
1 ^3A1 -7.8168521508
2 ^3A1 -7.7302046537
3 ^3A1 -7.7016786206
1 ^1B1 -7.7667334847
2 ^1B1 -7.6852985490
3 ^1B1 -7.6400517254
1 ^3B1 -7.7856085394
2 ^3B1 -7.6925879226
3 ^3B1 -7.6483634840
1 ^1B2 -7.7667334847
2 ^1B2 -7.6852985490
3 ^1B2 -7.6400517254
1 ^3B2 -7.7856085394
2 ^3B2 -7.6925879226
3 ^3B2 -7.6483634840
1 ^1A2 -7.6421196297
2 ^1A2 -7.3963832315
3 ^1A2 -7.3653568104
1 ^3A2 -7.6422416679
2 ^3A2 -7.3840300277
3 ^3A2 -7.3626788661
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 804.643 213.316
Date and time (Linux) : Sat Jan 18 07:30:29 2020
Host name : nazare106
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 minutes 29 seconds
Total wall time used in DALTON: 3 minutes 34 seconds
Date and time (Linux) : Sat Jan 18 07:30:29 2020
Host name : nazare106
Reference in New Issue Copy Permalink