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BSE-PES/Data/diatomics/LIH/TZ/lih_lih-14.out
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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 17:22:10 2019
Host name : nazare066.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 1.400
*******************************************************************
*********** 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-pVTZ"
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-pVTZ"
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 -0.17584557 Isotope 1
1 : 0.00000000 0.00000000 1.22415443 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-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 4.0000 65 50
----------------------------------------------------------------------
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 -0.1758455750
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2241544250
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 0.740848 0.000000
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.740848
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.483673 0.000000 1.000000 0.000000
IC 0.483673 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1044877.94 MHz ( 34.853377 cm-1)
@ Nuclear repulsion energy : 2.142857142857 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 24 11 11 4
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li pz 7
6 Li pz 10
7 Li pz 13
8 Li dxx 14
9 Li dyy 17
10 Li dzz 19
11 Li dxx 20
12 Li dyy 23
13 Li dzz 25
14 Li fxxz 28
15 Li fyyz 33
16 Li fzzz 35
17 H s 36
18 H s 37
19 H s 38
20 H pz 41
21 H pz 44
22 H dxx 45
23 H dyy 48
24 H dzz 50
Symmetry B1 ( 2)
25 Li px 5
26 Li px 8
27 Li px 11
28 Li dxz 16
29 Li dxz 22
30 Li fxxx 26
31 Li fxyy 29
32 Li fxzz 31
33 H px 39
34 H px 42
35 H dxz 47
Symmetry B2 ( 3)
36 Li py 6
37 Li py 9
38 Li py 12
39 Li dyz 18
40 Li dyz 24
41 Li fxxy 27
42 Li fyyy 32
43 Li fyzz 34
44 H py 40
45 H py 43
46 H dyz 49
Symmetry A2 ( 4)
47 Li dxy 15
48 Li dxy 21
49 Li fxyz 30
50 H dxy 46
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 0.69661770 1.77062547 5.90617082
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 190386 ( 23.4% )
HERMIT - Megabytes written: 2.185
Time used in TWOINT is 0.31 seconds
Total CPU time used in HERMIT: 0.33 seconds
Total wall time used in HERMIT: 0.07 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
-2.570353 -0.508791 -0.154799 -0.070057
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) : Wed Oct 9 17:22:10 2019
Host name : nazare066.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 50 | 24 11 11 4
@ Number of basis functions 50 | 24 11 11 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.10 seconds
WALL time used in FORMSUP is 0.01 seconds
@ 1 -7.61539417326 1.18D+00 -7.62D+00 2 0 0 0
Virial theorem: -V/T = 1.844541
@ MULPOP Li 0.45; H -0.45;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.66927209938 2.26D-01 -5.39D-02 2 0 0 0
Virial theorem: -V/T = 1.886301
@ MULPOP Li -0.18; H 0.18;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.67637585204 6.78D-02 -7.10D-03 2 0 0 0
Virial theorem: -V/T = 1.891018
@ MULPOP Li -0.32; H 0.32;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.67819195205 2.64D-02 -1.82D-03 2 0 0 0
Virial theorem: -V/T = 1.892489
@ MULPOP Li -0.32; H 0.32;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.67865846661 5.99D-03 -4.67D-04 2 0 0 0
Virial theorem: -V/T = 1.893013
@ MULPOP Li -0.30; H 0.30;
-----------------------------------------------------------------------------
@ 6 -7.67868913293 9.25D-04 -3.07D-05 2 0 0 0
Virial theorem: -V/T = 1.893083
@ MULPOP Li -0.30; H 0.30;
-----------------------------------------------------------------------------
@ 7 -7.67868975732 8.71D-05 -6.24D-07 2 0 0 0
Virial theorem: -V/T = 1.893101
@ MULPOP Li -0.30; H 0.30;
-----------------------------------------------------------------------------
@ 8 -7.67868975991 9.35D-06 -2.58D-09 2 0 0 0
Virial theorem: -V/T = 1.893101
@ MULPOP Li -0.30; H 0.30;
-----------------------------------------------------------------------------
@ 9 -7.67868975993 1.08D-06 -2.11D-11 2 0 0 0
Virial theorem: -V/T = 1.893101
@ MULPOP Li -0.30; H 0.30;
-----------------------------------------------------------------------------
@ 10 -7.67868975993 3.73D-07 -3.82D-13 2 0 0 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -7.678689759928 3.73D-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 -2.51565283 -0.30583260 0.00541362 0.06275367 0.10618487
0.21154577 0.23583599 0.23980452 0.37852504 0.56696838
0.64956234 0.73335662 0.75229888 0.78682627 1.08049452
1.30763384 1.82160905 2.06488349 2.49811384 3.70803873
4.68445646 4.83058681
2 B1 0.03697756 0.12616849 0.23564964 0.36993742 0.70901015
0.74697973 0.76774222 0.93431245 1.75891538 3.72876648
4.65726693
3 B2 0.03697756 0.12616849 0.23564964 0.36993742 0.70901015
0.74697973 0.76774222 0.93431245 1.75891538 3.72876648
4.65726693
4 A2 0.23583599 0.73335662 0.78682627 3.70803873
E(LUMO) : 0.00541362 au (symmetry 1)
- E(HOMO) : -0.30583260 au (symmetry 1)
------------------------------------------
gap : 0.31124622 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.200 0.025
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.678689759928
@ Nuclear repulsion: 2.142857142857
@ Electronic energy: -9.821546902785
@ Final gradient norm: 0.000000373168
Date and time (Linux) : Wed Oct 9 17:22:10 2019
Host name : nazare066.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 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 1.0069 0.0482 -0.0554 0.0128 -0.1629 -0.0103 0.0000
2 Li :s 0.0981 1.7416 -0.1109 0.1367 -1.5224 -0.0906 0.0000
3 Li :s -0.0335 -0.3689 0.1792 3.3294 -0.1463 1.4823 -0.0000
4 Li :s -0.0495 -0.8141 1.2641 -1.0223 3.3010 0.5442 -0.0000
5 Li :pz -0.0083 1.5261 -0.2513 0.8083 1.7370 0.1288 0.0000
6 Li :pz 0.0075 -0.6510 0.1194 1.3325 -0.2069 -0.2337 -0.0000
7 Li :pz 0.0029 -0.5930 -0.4423 -1.7843 -1.0701 0.2722 -0.0000
8 Li :dxx 0.0000 -0.0224 0.0125 0.0686 -0.0698 0.2894 0.1258
9 Li :dyy 0.0000 -0.0224 0.0125 0.0686 -0.0698 0.2894 -0.1258
10 Li :dzz 0.0013 0.0208 0.0115 0.0463 0.0172 0.0347 -0.0000
11 Li :dxx -0.0023 -0.0359 -0.1126 -0.1458 -0.3654 -0.4749 -0.5844
12 Li :dyy -0.0023 -0.0359 -0.1126 -0.1458 -0.3654 -0.4749 0.5844
13 Li :dzz -0.0008 -0.0226 -0.0337 0.2458 -0.5361 0.7260 -0.0000
14 Li :fxxz 0.0015 -0.0085 0.0039 0.0538 -0.0483 0.1804 0.0253
15 Li :fyyz 0.0015 -0.0085 0.0039 0.0538 -0.0483 0.1804 -0.0253
16 Li :fzzz 0.0012 -0.0000 0.0055 0.0765 -0.0474 0.1634 -0.0000
17 H :s 0.1727 0.9467 -0.1515 0.0671 0.1065 0.3171 -0.0000
18 H :s -0.0790 -0.2475 -0.0160 0.4589 -0.6566 0.5579 -0.0000
19 H :s -0.0891 -0.3685 -0.3484 -3.6795 0.2606 -3.5329 0.0000
20 H :pz -0.0128 -0.0101 0.0053 0.0023 0.0049 -0.0014 -0.0000
21 H :pz 0.0025 -0.0267 0.0228 -0.0800 0.1656 -0.1794 0.0000
22 H :dxx -0.0017 0.0050 0.0016 -0.0115 0.0104 0.0099 -0.0057
23 H :dyy -0.0017 0.0050 0.0016 -0.0115 0.0104 0.0099 0.0057
24 H :dzz 0.0019 0.0105 -0.0042 -0.0107 -0.0068 0.0173 0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0942 -0.3463 0.2066 0.1030 0.0000
2 Li :s 0.6755 -0.7073 0.7959 0.6794 0.0000
3 Li :s -11.9345 1.5135 -20.3944 -5.0721 -0.0000
4 Li :s 0.3084 2.6520 -0.2494 -0.0667 -0.0000
5 Li :pz -0.0659 2.1991 -4.9695 -4.0891 0.0000
6 Li :pz -4.5661 -0.8907 -1.9629 0.5244 -0.0000
7 Li :pz 1.1623 -0.9717 2.5115 1.9502 0.0000
8 Li :dxx -0.2693 -0.1702 -0.7091 0.6505 0.6238
9 Li :dyy -0.2693 -0.1702 -0.7091 0.6505 -0.6238
10 Li :dzz -0.1440 0.1460 -0.2583 -0.3300 -0.0000
11 Li :dxx 0.6129 -0.8915 1.1583 -0.0273 -0.3997
12 Li :dyy 0.6129 -0.8915 1.1583 -0.0273 0.3997
13 Li :dzz -0.8195 -1.1639 -0.8635 0.4163 -0.0000
14 Li :fxxz -0.2260 -0.1691 -0.6720 0.1462 -0.2605
15 Li :fyyz -0.2260 -0.1691 -0.6720 0.1462 0.2605
16 Li :fzzz -0.2690 -0.1620 -0.6564 0.2236 0.0000
17 H :s 0.8569 0.4328 0.4810 -0.1079 -0.0000
18 H :s -1.7792 -1.7959 -3.3583 0.0898 -0.0000
19 H :s 12.9617 1.3399 24.4978 3.2254 0.0000
20 H :pz -0.0268 0.0126 -0.0296 0.0023 -0.0000
21 H :pz 0.1900 0.3995 0.4307 -0.3828 0.0000
22 H :dxx 0.0379 0.0315 0.0530 0.0485 0.0012
23 H :dyy 0.0379 0.0315 0.0530 0.0485 -0.0012
24 H :dzz 0.0483 -0.0104 0.0739 0.0757 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.4181 -0.4996 0.4664 -3.4442 2.6824 1.6905 0.0000
2 Li :px -0.5235 -1.4882 -0.3982 3.9682 -1.4531 -0.8602 -0.0000
3 Li :px 0.9871 1.3168 -0.1191 0.5575 -1.0158 -0.6555 -0.0000
4 Li :dxz 0.0321 -0.0442 0.4414 0.1225 1.8032 0.0954 0.0000
5 Li :dxz -0.0969 0.2012 -1.2102 0.0179 -0.9798 0.1145 -0.0000
6 Li :fxxx 0.0149 0.0606 -0.0334 -0.1958 -0.0822 -0.2017 0.2041
7 Li :fxyy 0.0149 0.0606 -0.0334 -0.1958 -0.0822 -0.2017 -0.6124
8 Li :fxzz 0.0202 0.0480 0.0768 -0.1905 0.1222 0.6664 -0.0000
9 H :px 0.0038 -0.0065 0.0108 -0.0097 0.0640 0.0375 -0.0000
10 H :px -0.0119 0.0221 -0.2552 -0.0694 -0.5739 -0.4579 -0.0000
11 H :dxz -0.0002 -0.0017 0.0132 0.0071 0.0167 -0.0029 0.0000
Orbital 8 9 10
1 Li :px -5.3139 12.1899 3.2811
2 Li :px 1.2623 -6.4661 -1.3056
3 Li :px 2.4727 -4.6509 -1.3747
4 Li :dxz 0.1747 2.0084 0.0339
5 Li :dxz -0.0551 -0.5677 -0.0746
6 Li :fxxx 0.4226 -0.2780 -0.1442
7 Li :fxyy 0.4226 -0.2780 -0.1442
8 Li :fxzz 0.4676 0.2533 -0.2516
9 H :px 0.0134 0.1019 -0.5405
10 H :px -0.1463 -3.1349 0.1562
11 H :dxz -0.0215 0.0891 1.0316
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.4181 -0.4996 0.4664 -3.4442 2.6824 1.6905 -0.0000
2 Li :py -0.5235 -1.4882 -0.3982 3.9682 -1.4531 -0.8602 0.0000
3 Li :py 0.9871 1.3168 -0.1191 0.5575 -1.0158 -0.6555 0.0000
4 Li :dyz 0.0321 -0.0442 0.4414 0.1225 1.8032 0.0954 -0.0000
5 Li :dyz -0.0969 0.2012 -1.2102 0.0179 -0.9798 0.1145 0.0000
6 Li :fxxy 0.0149 0.0606 -0.0334 -0.1958 -0.0822 -0.2017 -0.6124
7 Li :fyyy 0.0149 0.0606 -0.0334 -0.1958 -0.0822 -0.2017 0.2041
8 Li :fyzz 0.0202 0.0480 0.0768 -0.1905 0.1222 0.6664 0.0000
9 H :py 0.0038 -0.0065 0.0108 -0.0097 0.0640 0.0375 -0.0000
10 H :py -0.0119 0.0221 -0.2552 -0.0694 -0.5739 -0.4579 -0.0000
11 H :dyz -0.0002 -0.0017 0.0132 0.0071 0.0167 -0.0029 -0.0000
Orbital 8 9 10
1 Li :py -5.3139 12.1899 3.2811
2 Li :py 1.2623 -6.4661 -1.3056
3 Li :py 2.4727 -4.6509 -1.3747
4 Li :dyz 0.1747 2.0084 0.0339
5 Li :dyz -0.0551 -0.5677 -0.0746
6 Li :fxxy 0.4226 -0.2780 -0.1442
7 Li :fyyy 0.4226 -0.2780 -0.1442
8 Li :fyzz 0.4676 0.2533 -0.2516
9 H :py 0.0134 0.1019 -0.5405
10 H :py -0.1463 -3.1349 0.1562
11 H :dyz -0.0215 0.0891 1.0316
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2517 -1.2475 -0.7600 -0.3606
2 Li :dxy 1.1688 0.7993 0.4281 0.1703
3 Li :fxyz -0.0506 0.5210 -0.8596 -0.2118
4 H :dxy 0.0114 -0.0024 0.0336 1.0640
Total CPU time used in SIRIUS : 0.27 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 17:22:10 2019
Host name : nazare066.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
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 : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster MP2 energy : -7.7293298910187911
Iter. 1: Coupled cluster CC2 energy : -7.7293270096128603
Iter. 2: Coupled cluster CC2 energy : -7.7294775096969275
Iter. 3: Coupled cluster CC2 energy : -7.7294809401524551
Iter. 4: Coupled cluster CC2 energy : -7.7294780247352461
Iter. 5: Coupled cluster CC2 energy : -7.7294788216669756
Iter. 6: Coupled cluster CC2 energy : -7.7294788048248799
Iter. 7: Coupled cluster CC2 energy : -7.7294787520231560
Iter. 8: Coupled cluster CC2 energy : -7.7294787543697883
CC2 energy converged to within 0.10D-07 is -7.729478754370
Final 2-norm of the CC vector function: 6.66009256D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.6786897599
Total MP2 energy: -7.7293298910
Total CC2 energy: -7.7294787544
+--------------------------------------------+
! 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: 1576
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1221194036 3.3230380099
2 0.2336243409 6.3572417003
3 0.2481578309 6.7527180812
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.607359350805402
@@ 1 2 -7.495854413498078
@@ 1 3 -7.481320923473660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7877 %
Double Excitation Contribution : 3.2123 %
||T1||/||T2|| : 5.4891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.862032 |
| 1 1 | 2 2 | 24 | | -0.224206 |
| 1 1 | 3 2 | 25 | | -0.380868 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.064034 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.083916 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.067655 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.061784 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.053464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196761
Printed all double excitations greater than 0.035846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7998 %
Double Excitation Contribution : 4.2002 %
||T1||/||T2|| : 4.7758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.916950 |
| 1 1 | 3 2 | 25 | | -0.270046 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.053839 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.097168 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.050215 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.060591 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.103173 |
| 1 1 1 1 | 7 2 2 2 | 29 24 | 430 | 0.046630 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.055342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.195755
Printed all double excitations greater than 0.040989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7000 %
Double Excitation Contribution : 4.3000 %
||T1||/||T2|| : 4.7176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.441931 |
| 1 1 | 3 2 | 25 | | 0.826984 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.051927 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.046169 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.079216 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.050688 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.075900 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.063780 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.072202 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.056841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.195653
Printed all double excitations greater than 0.041473
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3108
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1015568958 2.7635037105
2 0.2088630949 5.6834539223
3 0.2479828208 6.7479558152
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.627921858580168
@@ 1 2 -7.520615659481180
@@ 1 3 -7.481495933534908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5223 %
Double Excitation Contribution (+/-): 0.0116 % / 0.4662 %
||T1||/||T2|| : 14.4333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.817506 |
| 1 1 | 2 2 | 24 | | -0.357894 |
| 1 1 | 3 2 | 25 | | -0.318324 |
| 1 1 | 6 2 | 28 | | -0.203005 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.022510 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.026096 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.026983 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.016647 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.026448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.199522
Printed all double excitations greater than 0.013824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2284 %
Double Excitation Contribution (+/-): 0.0066 % / 0.7650 %
||T1||/||T2|| : 11.3403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.307747 |
| 1 1 | 2 2 | 24 | | 0.777818 |
| 1 1 | 3 2 | 25 | | -0.364634 |
| 1 1 | 6 2 | 28 | | 0.341012 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.047091 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.017966 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.022084 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.022943 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.029852 |
| 1 1 1 1 | 7 2 2 2 | 29 24 | (-) 430 | 0.018049 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.025324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199227
Printed all double excitations greater than 0.017568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9335 %
Double Excitation Contribution (+/-): 0.0097 % / 1.0567 %
||T1||/||T2|| : 9.6317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.460292 |
| 1 1 | 3 2 | 25 | | 0.834490 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.039578 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.026485 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.024972 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.031403 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.040161 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.032203 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.035818 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.027497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.198931
Printed all double excitations greater than 0.020654
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1688179147 4.5937691374
2 0.2564508254 6.9783819397
3 0.3381920940 9.2026750078
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.560660839707248
@@ 2 2 -7.473027929014920
@@ 2 3 -7.391286660326528
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6470 %
Double Excitation Contribution : 4.3530 %
||T1||/||T2|| : 4.6875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.777900 |
| 2 1 | 2 2 | 13 | | -0.564187 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.072152 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.079447 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.067853 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.071088 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.054509 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.048592 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.044715 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.051027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195599
Printed all double excitations greater than 0.041728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4997 %
Double Excitation Contribution : 4.5003 %
||T1||/||T2|| : 4.6066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.583061 |
| 2 1 | 2 2 | 13 | | 0.747355 |
| 2 1 | 4 2 | 15 | | 0.228692 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.059964 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.078583 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.046166 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.069751 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.058270 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.064272 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.061055 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.062885 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.054728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.195448
Printed all double excitations greater than 0.042428
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8770 %
Double Excitation Contribution : 4.1230 %
||T1||/||T2|| : 4.8223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.967163 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.062295 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.086336 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.065738 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.100004 |
| 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | 0.050763 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.064358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.195834
Printed all double excitations greater than 0.040610
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1407532622 3.8300910961
2 0.2462029256 6.6995224017
3 0.3218424103 8.7577774807
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.588725492186376
@@ 2 2 -7.483275828785404
@@ 2 3 -7.407636344109424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5041 %
Double Excitation Contribution (+/-): 0.0084 % / 0.4875 %
||T1||/||T2|| : 14.1654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.661977 |
| 2 1 | 2 2 | 13 | | -0.651210 |
| 2 1 | 3 2 | 14 | | -0.253671 |
| 2 1 | 4 2 | 15 | | -0.239638 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.019217 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.025365 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.019854 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.025940 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.019613 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.015972 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.016959 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.015568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199503
Printed all double excitations greater than 0.014084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8853 %
Double Excitation Contribution (+/-): 0.0079 % / 1.1067 %
||T1||/||T2|| : 9.4187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.735117 |
| 2 1 | 2 2 | 13 | | 0.591637 |
| 2 1 | 4 2 | 15 | | 0.249827 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035331 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.043637 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.032845 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.043191 |
| 2 1 1 1 | 7 2 1 2 | 7 24 | (-) 513 | -0.021519 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.028052 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.021969 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.026919 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.023301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198882
Printed all double excitations greater than 0.021116
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1930 %
Double Excitation Contribution (+/-): 0.0085 % / 0.7985 %
||T1||/||T2|| : 11.0869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | -0.327741 |
| 2 1 | 3 2 | 14 | | 0.927892 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.019074 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.019643 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.033143 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.036173 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.030043 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.033203 |
| 2 1 1 1 | 7 6 1 2 | 7 28 | (-) 601 | -0.018611 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.028052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199191
Printed all double excitations greater than 0.017966
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1688179147 4.5937691374
2 0.2564508254 6.9783819397
3 0.3381920940 9.2026750078
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.560660839707248
@@ 3 2 -7.473027929014926
@@ 3 3 -7.391286660326530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6470 %
Double Excitation Contribution : 4.3530 %
||T1||/||T2|| : 4.6875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.777900 |
| 3 1 | 2 2 | 13 | | -0.564187 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.072152 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.079447 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.067853 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.071088 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.054509 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.048592 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.044715 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.051027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195599
Printed all double excitations greater than 0.041728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4997 %
Double Excitation Contribution : 4.5003 %
||T1||/||T2|| : 4.6066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.583061 |
| 3 1 | 2 2 | 13 | | 0.747355 |
| 3 1 | 4 2 | 15 | | 0.228692 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.059964 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.078583 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.046166 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.069751 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.058270 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.064272 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.061055 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.062885 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.054728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.195448
Printed all double excitations greater than 0.042428
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8770 %
Double Excitation Contribution : 4.1230 %
||T1||/||T2|| : 4.8223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.967163 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.062295 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.086336 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.065738 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.100004 |
| 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | 0.050763 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.064358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.195834
Printed all double excitations greater than 0.040610
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1407532622 3.8300910961
2 0.2462029256 6.6995224017
3 0.3218424103 8.7577774807
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.588725492186377
@@ 3 2 -7.483275828785409
@@ 3 3 -7.407636344109426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5041 %
Double Excitation Contribution (+/-): 0.0084 % / 0.4875 %
||T1||/||T2|| : 14.1654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.661977 |
| 3 1 | 2 2 | 13 | | -0.651210 |
| 3 1 | 3 2 | 14 | | -0.253671 |
| 3 1 | 4 2 | 15 | | -0.239638 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.019217 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.025365 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.019854 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.025940 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.019613 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.015972 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.016959 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.015568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199503
Printed all double excitations greater than 0.014084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8853 %
Double Excitation Contribution (+/-): 0.0079 % / 1.1067 %
||T1||/||T2|| : 9.4187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.735117 |
| 3 1 | 2 2 | 13 | | 0.591637 |
| 3 1 | 4 2 | 15 | | 0.249827 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035331 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.043637 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.032845 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.043191 |
| 3 1 1 1 | 7 2 1 2 | 7 24 | (-) 513 | -0.021519 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.028052 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.021969 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.026919 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.023301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198882
Printed all double excitations greater than 0.021116
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1930 %
Double Excitation Contribution (+/-): 0.0085 % / 0.7985 %
||T1||/||T2|| : 11.0869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | -0.327741 |
| 3 1 | 3 2 | 14 | | 0.927892 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.019074 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.019643 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.033143 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.036173 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.030043 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.033203 |
| 3 1 1 1 | 7 6 1 2 | 7 28 | (-) 601 | -0.018611 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.028052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199191
Printed all double excitations greater than 0.017966
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.262
Start vector guessed from diagonal
... selected element no.284
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3318901470 9.0311903065
2 0.6858469152 18.6628439184
3 0.7558699431 20.5682674352
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.397588607335176
@@ 4 2 -7.043631839182605
@@ 4 3 -6.973608811244237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3404 %
Double Excitation Contribution : 4.6596 %
||T1||/||T2|| : 4.5234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.972497 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.080381 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.090623 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.083750 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.085090 |
| 4 1 1 1 | 1 4 2 2 | 5 26 | 689 | 0.048055 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.065293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.195285
Printed all double excitations greater than 0.043172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0658 %
Double Excitation Contribution : 99.9342 %
||T1||/||T2|| : 0.0257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.024872 |
| 4 1 | 3 2 | 7 | | 0.005989 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.005132
Printed all double excitations greater than 0.199934
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.7945 %
Double Excitation Contribution : 19.2055 %
||T1||/||T2|| : 2.0511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.734285 |
| 4 1 | 3 2 | 7 | | 0.510640 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.246720 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.246723 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.132654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.179772
Printed all double excitations greater than 0.087648
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
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 0.3323884735 9.0447504585
2 0.6856203063 18.6566775763
3 0.7560674922 20.5736430187
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.397090280900320
@@ 4 2 -7.043858448090791
@@ 4 3 -6.973411262179400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1798 %
Double Excitation Contribution (+/-): 0.0081 % / 0.8122 %
||T1||/||T2|| : 10.9962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.990623 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.033227 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.040644 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.033583 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.040974 |
| 4 1 1 1 | 1 4 2 2 | 5 26 | (-) 689 | -0.020493 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.032451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199178
Printed all double excitations greater than 0.018113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6552 %
Double Excitation Contribution (+/-): 0.0075 % / 1.3373 %
||T1||/||T2|| : 8.5650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | -0.730044 |
| 4 1 | 3 2 | 7 | | -0.668199 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.056112 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.056118 |
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.028838 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.025699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198651
Printed all double excitations greater than 0.023193
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 : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster RSTAR energy : -7.7294787543697883
Iter. 1: Coupled cluster CCSD energy : -7.7378383496918364
Iter. 2: Coupled cluster CCSD energy : -7.7413798354656409
Iter. 3: Coupled cluster CCSD energy : -7.7414159196405361
Iter. 4: Coupled cluster CCSD energy : -7.7414333415387633
Iter. 5: Coupled cluster CCSD energy : -7.7414475376314771
Iter. 6: Coupled cluster CCSD energy : -7.7414539194660090
Iter. 7: Coupled cluster CCSD energy : -7.7414564107826314
Iter. 8: Coupled cluster CCSD energy : -7.7414563051983265
Iter. 9: Coupled cluster CCSD energy : -7.7414562410266115
Iter. 10: Coupled cluster CCSD energy : -7.7414561648423561
Iter. 11: Coupled cluster CCSD energy : -7.7414561239125614
Iter. 12: Coupled cluster CCSD energy : -7.7414561437620639
Iter. 13: Coupled cluster CCSD energy : -7.7414561540378397
Iter. 14: Coupled cluster CCSD energy : -7.7414561541115559
CCSD energy converged to within 0.10D-07 is -7.741456154112
Final 2-norm of the CC vector function: 1.68255131D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.6786897599
Total RSTAR energy: -7.7294787544
Total CCSD energy: -7.7414561541
+--------------------------------------------+
! 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: 1576
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 0.1153107224 3.1377643701
2 0.2262808111 6.1574140915
3 0.2438956614 6.6367385495
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.626145431737164
@@ 1 2 -7.515175342961750
@@ 1 3 -7.497560492711476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7537 %
Double Excitation Contribution : 8.2463 %
||T1||/||T2|| : 3.3357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.837500 |
| 1 1 | 2 2 | 24 | | -0.226222 |
| 1 1 | 3 2 | 25 | | -0.368888 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.091532 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.126788 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.105883 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.114805 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.100135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.191576
Printed all double excitations greater than 0.057433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8399 %
Double Excitation Contribution : 9.1601 %
||T1||/||T2|| : 3.1491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.876974 |
| 1 1 | 3 2 | 25 | | -0.308026 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.086641 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.119901 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.094207 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.162055 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.105308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.190620
Printed all double excitations greater than 0.060531
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7972 %
Double Excitation Contribution : 8.2028 %
||T1||/||T2|| : 3.3453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.439290 |
| 1 1 | 2 2 | 24 | | 0.214583 |
| 1 1 | 3 2 | 25 | | 0.794484 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.057385 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.085851 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.074320 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.057609 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.100238 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.089121 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.110255 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.096746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.191622
Printed all double excitations greater than 0.057281
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3108
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 0.1008137297 2.7432811320
2 0.2056925673 5.5971794781
3 0.2430231870 6.6129973147
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.640642424431626
@@ 1 2 -7.535763586804413
@@ 1 3 -7.498432967062548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8787 %
Double Excitation Contribution (+/-): 0.0135 % / 1.1078 %
||T1||/||T2|| : 9.3905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.824446 |
| 1 1 | 2 2 | 24 | | -0.339507 |
| 1 1 | 3 2 | 25 | | -0.328759 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.032448 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.035930 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.045579 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.023458 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.044064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.198876
Printed all double excitations greater than 0.021178
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1988 %
Double Excitation Contribution (+/-): 0.0060 % / 1.7952 %
||T1||/||T2|| : 7.3836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.258100 |
| 1 1 | 2 2 | 24 | | 0.793349 |
| 1 1 | 3 2 | 25 | | -0.364447 |
| 1 1 | 6 2 | 28 | | 0.338063 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.064018 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.038356 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.036354 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.041711 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.045013 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.029723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198191
Printed all double excitations greater than 0.026842
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7171 %
Double Excitation Contribution (+/-): 0.0096 % / 2.2733 %
||T1||/||T2|| : 6.5425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.463816 |
| 1 1 | 3 2 | 25 | | 0.820826 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.044537 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.047330 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.033506 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.045797 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.034516 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.051929 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.045555 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.057547 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.048791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.197704
Printed all double excitations greater than 0.030218
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
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 0.1608807691 4.3777884196
2 0.2512467078 6.8367706969
3 0.3288689111 8.9489782945
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.580575385026915
@@ 2 2 -7.490209446332634
@@ 2 3 -7.412587243015880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3495 %
Double Excitation Contribution : 9.6505 %
||T1||/||T2|| : 3.0598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.746596 |
| 2 1 | 2 2 | 13 | | -0.558031 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.094749 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.102851 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090222 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.113123 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.095556 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.076465 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.076447 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.073334 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.076330 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.190105
Printed all double excitations greater than 0.062130
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0536 %
Double Excitation Contribution : 8.9464 %
||T1||/||T2|| : 3.1902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.584960 |
| 2 1 | 2 2 | 13 | | 0.717538 |
| 2 1 | 4 2 | 15 | | 0.221353 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.068702 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.084308 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.063530 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.099225 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074628 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.086732 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.089514 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086165 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.099833 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.090583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.190844
Printed all double excitations greater than 0.059821
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2761 %
Double Excitation Contribution : 9.7239 %
||T1||/||T2|| : 3.0470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.934083 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.105956 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.130632 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.104013 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.159716 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.119734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.190027
Printed all double excitations greater than 0.062366
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
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 0.1377884323 3.7494139697
2 0.2420374743 6.5861747057
3 0.3153749742 8.5817895919
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.603667721859649
@@ 2 2 -7.499418679836155
@@ 2 3 -7.426081179956672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4747 %
Double Excitation Contribution (+/-): 0.0095 % / 1.5158 %
||T1||/||T2|| : 8.0351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.668645 |
| 2 1 | 2 2 | 13 | | -0.644024 |
| 2 1 | 3 2 | 14 | | -0.246168 |
| 2 1 | 4 2 | 15 | | -0.229334 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034045 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.039763 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033069 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045231 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.037320 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027578 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032629 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027301 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035529 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198469
Printed all double excitations greater than 0.024700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7541 %
Double Excitation Contribution (+/-): 0.0076 % / 2.2383 %
||T1||/||T2|| : 6.5974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.716904 |
| 2 1 | 2 2 | 13 | | 0.604349 |
| 2 1 | 4 2 | 15 | | 0.253588 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.045115 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.051298 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.043578 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.061526 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.049596 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031540 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.036668 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038437 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.030793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197741
Printed all double excitations greater than 0.029973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8424 %
Double Excitation Contribution (+/-): 0.0081 % / 2.1495 %
||T1||/||T2|| : 6.7341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | -0.307339 |
| 2 1 | 3 2 | 14 | | 0.927759 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.056187 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.057662 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.048295 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.062004 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.053219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197831
Printed all double excitations greater than 0.029377
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
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 0.1608807691 4.3777884196
2 0.2512467078 6.8367706969
3 0.3288689111 8.9489782945
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.580575385026914
@@ 3 2 -7.490209446332631
@@ 3 3 -7.412587243015880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3495 %
Double Excitation Contribution : 9.6505 %
||T1||/||T2|| : 3.0598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.746596 |
| 3 1 | 2 2 | 13 | | -0.558031 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.094749 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.102851 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090222 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.113123 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.095556 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.076465 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.076447 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.073334 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.076330 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.190105
Printed all double excitations greater than 0.062130
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0536 %
Double Excitation Contribution : 8.9464 %
||T1||/||T2|| : 3.1902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.584960 |
| 3 1 | 2 2 | 13 | | 0.717538 |
| 3 1 | 4 2 | 15 | | 0.221353 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.068702 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.084308 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.063530 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.099225 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074628 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.086732 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.089514 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086165 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.099833 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.090583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.190844
Printed all double excitations greater than 0.059821
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2761 %
Double Excitation Contribution : 9.7239 %
||T1||/||T2|| : 3.0470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.934083 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.105956 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.130632 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.104013 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.159716 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.119734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.190027
Printed all double excitations greater than 0.062366
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
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 0.1377884323 3.7494139697
2 0.2420374743 6.5861747057
3 0.3153749742 8.5817895919
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.603667721859646
@@ 3 2 -7.499418679836151
@@ 3 3 -7.426081179956670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4747 %
Double Excitation Contribution (+/-): 0.0095 % / 1.5158 %
||T1||/||T2|| : 8.0351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.668645 |
| 3 1 | 2 2 | 13 | | -0.644024 |
| 3 1 | 3 2 | 14 | | -0.246168 |
| 3 1 | 4 2 | 15 | | -0.229334 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034045 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.039763 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033069 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045231 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.037320 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027578 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032629 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027301 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035529 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198469
Printed all double excitations greater than 0.024700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7541 %
Double Excitation Contribution (+/-): 0.0076 % / 2.2383 %
||T1||/||T2|| : 6.5974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.716904 |
| 3 1 | 2 2 | 13 | | 0.604349 |
| 3 1 | 4 2 | 15 | | 0.253588 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.045115 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.051298 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.043578 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.061526 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.049596 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031540 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.036668 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038437 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.030793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197741
Printed all double excitations greater than 0.029973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8424 %
Double Excitation Contribution (+/-): 0.0081 % / 2.1495 %
||T1||/||T2|| : 6.7341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | -0.307339 |
| 3 1 | 3 2 | 14 | | 0.927759 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.056187 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.057662 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.048295 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.062004 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.053219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197831
Printed all double excitations greater than 0.029377
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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 0.3239082587 8.8139920762
2 0.5199647188 14.1489597401
3 0.6551227602 17.8267971332
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.417547895414055
@@ 4 2 -7.221491435266645
@@ 4 3 -7.086333393884889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0085 %
Double Excitation Contribution : 9.9915 %
||T1||/||T2|| : 3.0014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.944163 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.110186 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.124572 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.107188 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.140625 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.116451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.189746
Printed all double excitations greater than 0.063219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5613 %
Double Excitation Contribution : 97.4387 %
||T1||/||T2|| : 0.1621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.076705 |
| 4 1 | 2 2 | 6 | | -0.065643 |
| 4 1 | 3 2 | 7 | | -0.123840 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.271321 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.356621 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.356621 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.420599 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.223987 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.223987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.7942
Printed all single excitations greater than 0.032008
Printed all double excitations greater than 0.197422
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7903 %
Double Excitation Contribution : 96.2097 %
||T1||/||T2|| : 0.1985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.111800 |
| 4 1 | 3 2 | 7 | | 0.155218 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.459357 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.250425 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.250418 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.437750 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.247561 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.247561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8290
Printed all single excitations greater than 0.038938
Printed all double excitations greater than 0.196173
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1680
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 0.3242549903 8.8234271225
2 0.5094966860 13.8641100767
3 0.6387145584 17.3803072493
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.417201163832673
@@ 4 2 -7.231959468101140
@@ 4 3 -7.102741595704818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7037 %
Double Excitation Contribution (+/-): 0.0076 % / 2.2886 %
||T1||/||T2|| : 6.5229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.983350 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.056756 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.064145 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.054446 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.072685 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.197690
Printed all double excitations greater than 0.030307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0203 % / 99.9797 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.270665 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.360988 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.360988 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.439893 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.238067 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | -0.210418 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.238067 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | -0.210418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8540
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5543 %
Double Excitation Contribution (+/-): 0.0104 % / 99.4353 %
||T1||/||T2|| : 0.0747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.017960 |
| 4 1 | 2 2 | 6 | | 0.060829 |
| 4 1 | 3 2 | 7 | | 0.038888 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.502036 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.240163 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.371031 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.502036 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.240163 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.371031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.014890
Printed all double excitations greater than 0.199445
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 : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster RSTAR energy : -7.7414561541115559
Iter. 1: Coupled cluster CC3 energy : -7.7416685118059849
Iter. 2: Coupled cluster CC3 energy : -7.7417093748812498
Iter. 3: Coupled cluster CC3 energy : -7.7417253699343656
Iter. 4: Coupled cluster CC3 energy : -7.7417274725164962
Iter. 5: Coupled cluster CC3 energy : -7.7417270813616499
Iter. 6: Coupled cluster CC3 energy : -7.7417267977841568
Iter. 7: Coupled cluster CC3 energy : -7.7417269456008100
Iter. 8: Coupled cluster CC3 energy : -7.7417270063722707
Iter. 9: Coupled cluster CC3 energy : -7.7417270066905770
CC3 energy converged to within 0.10D-07 is -7.741727006691
Final 2-norm of the CC vector function: 5.30181839D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.6786897599
Total RSTAR energy: -7.7414561541
Total CC3 energy: -7.7417270067
+--------------------------------------------+
! 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: 1576
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= 0.243896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1146969279 3.1210621721
2 0.2257474838 6.1429015160
3 0.2435130926 6.6263283229
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.627030078814339
@@ 1 2 -7.515979522896576
@@ 1 3 -7.498213914090998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4176 %
Double Excitation Contribution : 8.5824 %
||T1||/||T2|| : 3.2637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.835776 |
| 1 1 | 2 2 | 24 | | -0.227069 |
| 1 1 | 3 2 | 25 | | -0.367612 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.094008 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.130012 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.108192 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.117059 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.101412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.191225
Printed all double excitations greater than 0.058591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5810 %
Double Excitation Contribution : 9.4190 %
||T1||/||T2|| : 3.1011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.874921 |
| 1 1 | 3 2 | 25 | | -0.309457 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.088768 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.122017 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.095685 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.164437 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.106262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.190348
Printed all double excitations greater than 0.061381
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5435 %
Double Excitation Contribution : 8.4565 %
||T1||/||T2|| : 3.2902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.438830 |
| 1 1 | 2 2 | 24 | | 0.212326 |
| 1 1 | 3 2 | 25 | | 0.793790 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.058612 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.087794 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.075271 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.102483 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.090873 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.112020 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.097893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.191357
Printed all double excitations greater than 0.058160
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= 0.243513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114697 3.121063
2 0.225748 6.142902
3 0.243513 6.626329
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 -7.498213889183012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4176 %
Double Excitation Contribution : 8.5824 %
||T1||/||T2|| : 3.2637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.835776 |
| 1 1 | 2 2 | 24 | | -0.227069 |
| 1 1 | 3 2 | 25 | | -0.367612 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.094008 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.130012 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.108192 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.117059 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.101412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.191225
Printed all double excitations greater than 0.058591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5810 %
Double Excitation Contribution : 9.4190 %
||T1||/||T2|| : 3.1011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.874921 |
| 1 1 | 3 2 | 25 | | -0.309457 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.088768 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.122017 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.095685 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.164437 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.106262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.190348
Printed all double excitations greater than 0.061381
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5435 %
Double Excitation Contribution : 8.4565 %
||T1||/||T2|| : 3.2902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.438830 |
| 1 1 | 2 2 | 24 | | 0.212326 |
| 1 1 | 3 2 | 25 | | 0.793790 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.058612 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.087794 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.075271 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.102483 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.090873 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.112020 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.097893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.191357
Printed all double excitations greater than 0.058160
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= 0.225748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114699 3.121111
2 0.225749 6.142937
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.515978201187198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4176 %
Double Excitation Contribution : 8.5824 %
||T1||/||T2|| : 3.2637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.835777 |
| 1 1 | 2 2 | 24 | | -0.227064 |
| 1 1 | 3 2 | 25 | | -0.367614 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.094008 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.130011 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.108193 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.117059 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.101412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.191225
Printed all double excitations greater than 0.058591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5810 %
Double Excitation Contribution : 9.4190 %
||T1||/||T2|| : 3.1011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.874922 |
| 1 1 | 3 2 | 25 | | -0.309456 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.088769 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.122017 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.095685 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.164437 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.106262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.190348
Printed all double excitations greater than 0.061381
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.114699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114712 3.121477
Converged root to diff. -0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.627014839626945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4243 %
Double Excitation Contribution : 8.5757 %
||T1||/||T2|| : 3.2651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.835812 |
| 1 1 | 2 2 | 24 | | -0.227064 |
| 1 1 | 3 2 | 25 | | -0.367625 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.093954 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.129941 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.108139 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.117024 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.101393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.191232
Printed all double excitations greater than 0.058569
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3108
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= 0.243023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1007615950 2.7418624764
2 0.2054148117 5.5896213646
3 0.2426221319 6.6020840498
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.640965411644618
@@ 1 2 -7.536312194952997
@@ 1 3 -7.499104874759555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8392 %
Double Excitation Contribution (+/-): 0.0142 % / 1.1466 %
||T1||/||T2|| : 9.2276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.824658 |
| 1 1 | 2 2 | 24 | | -0.338445 |
| 1 1 | 3 2 | 25 | | -0.329369 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.033262 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036664 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.046376 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.023971 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.044594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.198836
Printed all double excitations greater than 0.021548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1377 %
Double Excitation Contribution (+/-): 0.0064 % / 1.8559 %
||T1||/||T2|| : 7.2593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.256032 |
| 1 1 | 2 2 | 24 | | 0.794117 |
| 1 1 | 3 2 | 25 | | -0.363682 |
| 1 1 | 6 2 | 28 | | 0.337945 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.065592 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.039087 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.027580 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.037018 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.042345 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.045501 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.030359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198129
Printed all double excitations greater than 0.027293
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6345 %
Double Excitation Contribution (+/-): 0.0102 % / 2.3553 %
||T1||/||T2|| : 6.4245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.463669 |
| 1 1 | 3 2 | 25 | | 0.820234 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.045456 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.048877 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.034059 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.046586 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.034919 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.053114 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.046463 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.058558 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.049353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.197620
Printed all double excitations greater than 0.030760
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= 0.242622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.100762 2.741862
2 0.205415 5.589621
3 0.242622 6.602084
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 -7.499104881818294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8392 %
Double Excitation Contribution (+/-): 0.0142 % / 1.1466 %
||T1||/||T2|| : 9.2276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.824658 |
| 1 1 | 2 2 | 24 | | -0.338445 |
| 1 1 | 3 2 | 25 | | -0.329369 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.033262 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036664 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.046376 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.023971 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.044594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.198836
Printed all double excitations greater than 0.021548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1377 %
Double Excitation Contribution (+/-): 0.0064 % / 1.8559 %
||T1||/||T2|| : 7.2593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.256032 |
| 1 1 | 2 2 | 24 | | 0.794117 |
| 1 1 | 3 2 | 25 | | -0.363682 |
| 1 1 | 6 2 | 28 | | 0.337945 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.065592 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.039087 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.027580 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.037018 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.042345 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.045501 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.030359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198129
Printed all double excitations greater than 0.027293
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6345 %
Double Excitation Contribution (+/-): 0.0102 % / 2.3553 %
||T1||/||T2|| : 6.4245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.463669 |
| 1 1 | 3 2 | 25 | | 0.820234 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.045456 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.048877 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.034059 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.046586 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.034919 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.053114 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.046463 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.058558 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.049353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.197620
Printed all double excitations greater than 0.030760
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= 0.205415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.100760 2.741821
2 0.205415 5.589615
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 -7.536312411411592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8392 %
Double Excitation Contribution (+/-): 0.0142 % / 1.1466 %
||T1||/||T2|| : 9.2276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.824658 |
| 1 1 | 2 2 | 24 | | -0.338444 |
| 1 1 | 3 2 | 25 | | -0.329369 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.033262 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036664 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.046376 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.023971 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.044594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.198836
Printed all double excitations greater than 0.021548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1377 %
Double Excitation Contribution (+/-): 0.0064 % / 1.8559 %
||T1||/||T2|| : 7.2593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.256028 |
| 1 1 | 2 2 | 24 | | 0.794119 |
| 1 1 | 3 2 | 25 | | -0.363680 |
| 1 1 | 6 2 | 28 | | 0.337946 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.065592 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.039086 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.027579 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.037018 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.042345 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.045501 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.030359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198129
Printed all double excitations greater than 0.027293
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.100760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.100756 2.741712
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.640970950491560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8392 %
Double Excitation Contribution (+/-): 0.0142 % / 1.1466 %
||T1||/||T2|| : 9.2276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.824658 |
| 1 1 | 2 2 | 24 | | -0.338444 |
| 1 1 | 3 2 | 25 | | -0.329369 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.033262 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036664 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.046376 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.023971 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.044594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.198836
Printed all double excitations greater than 0.021548
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
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= 0.328869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1603153425 4.3624023797
2 0.2507912905 6.8243781620
3 0.3284053813 8.9363650062
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.581411664184179
@@ 2 2 -7.490935716201434
@@ 2 3 -7.413321625427749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0323 %
Double Excitation Contribution : 9.9677 %
||T1||/||T2|| : 3.0054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.744786 |
| 2 1 | 2 2 | 13 | | -0.557507 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.097121 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.104838 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.091613 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.114768 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096386 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.078663 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.078270 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.074609 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.077724 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.189771
Printed all double excitations greater than 0.063143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7679 %
Double Excitation Contribution : 9.2321 %
||T1||/||T2|| : 3.1356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.584866 |
| 2 1 | 2 2 | 13 | | 0.715688 |
| 2 1 | 4 2 | 15 | | 0.221062 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.070274 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.085852 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.064622 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.100761 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.075465 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.089193 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.091391 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.087592 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.101313 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.091365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.190544
Printed all double excitations greater than 0.060769
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9888 %
Double Excitation Contribution : 10.0112 %
||T1||/||T2|| : 2.9981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.932417 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.108786 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.133247 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.105703 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.162023 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.120830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.189725
Printed all double excitations greater than 0.063281
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= 0.328405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160315 4.362404
2 0.250791 6.824379
3 0.328405 8.936366
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 -7.413321586394956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0323 %
Double Excitation Contribution : 9.9677 %
||T1||/||T2|| : 3.0054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.744786 |
| 2 1 | 2 2 | 13 | | -0.557507 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.097121 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.104838 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.091613 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.114768 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096386 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.078663 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.078270 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.074609 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.077724 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.189771
Printed all double excitations greater than 0.063143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7679 %
Double Excitation Contribution : 9.2321 %
||T1||/||T2|| : 3.1356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.584866 |
| 2 1 | 2 2 | 13 | | 0.715688 |
| 2 1 | 4 2 | 15 | | 0.221062 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.070274 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.085852 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.064622 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.100761 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.075465 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.089193 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.091391 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.087592 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.101313 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.091365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.190544
Printed all double excitations greater than 0.060769
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9888 %
Double Excitation Contribution : 10.0112 %
||T1||/||T2|| : 2.9981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.932417 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.108786 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.133247 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.105703 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.162023 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.120830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.189725
Printed all double excitations greater than 0.063281
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= 0.250791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160324 4.362629
2 0.250798 6.824561
Converged root to diff. -0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.490928990850152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0323 %
Double Excitation Contribution : 9.9677 %
||T1||/||T2|| : 3.0054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.744793 |
| 2 1 | 2 2 | 13 | | -0.557498 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.097122 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.104839 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.091614 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.114769 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096387 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.078662 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.078269 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.074608 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.077723 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.189771
Printed all double excitations greater than 0.063143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7679 %
Double Excitation Contribution : 9.2321 %
||T1||/||T2|| : 3.1356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.584856 |
| 2 1 | 2 2 | 13 | | 0.715696 |
| 2 1 | 4 2 | 15 | | 0.221064 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.070272 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.085851 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.064621 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.100760 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.075463 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.089194 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.091392 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.087593 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.101314 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.091366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.190544
Printed all double excitations greater than 0.060769
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160333 4.362891
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.581393707006531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0403 %
Double Excitation Contribution : 9.9597 %
||T1||/||T2|| : 3.0067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.744832 |
| 2 1 | 2 2 | 13 | | -0.557520 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.097052 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.104778 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.091566 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.114729 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096373 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.078609 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.078226 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.074569 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.077700 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.189779
Printed all double excitations greater than 0.063118
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
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= 0.315375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1375524540 3.7429926744
2 0.2416576493 6.5758391413
3 0.3150274838 8.5723338980
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.604174552704925
@@ 2 2 -7.500069357431786
@@ 2 3 -7.426699522903124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4172 %
Double Excitation Contribution (+/-): 0.0100 % / 1.5728 %
||T1||/||T2|| : 7.8855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.668763 |
| 2 1 | 2 2 | 13 | | -0.643622 |
| 2 1 | 3 2 | 14 | | -0.245905 |
| 2 1 | 4 2 | 15 | | -0.229174 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035048 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040691 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033738 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.046031 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.037775 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028495 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033476 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027904 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036198 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198411
Printed all double excitations greater than 0.025162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6800 %
Double Excitation Contribution (+/-): 0.0080 % / 2.3119 %
||T1||/||T2|| : 6.4888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.715967 |
| 2 1 | 2 2 | 13 | | 0.604848 |
| 2 1 | 4 2 | 15 | | 0.253740 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.046288 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.052305 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.044307 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.062471 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.050094 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.032384 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037463 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039093 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197666
Printed all double excitations greater than 0.030463
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7648 %
Double Excitation Contribution (+/-): 0.0086 % / 2.2266 %
||T1||/||T2|| : 6.6136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | -0.306558 |
| 2 1 | 3 2 | 14 | | 0.927602 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.057746 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.058900 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.049148 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.063057 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.053809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197752
Printed all double excitations greater than 0.029901
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= 0.315027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137552 3.742993
2 0.241658 6.575839
3 0.315027 8.572334
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 -7.426699528441806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4172 %
Double Excitation Contribution (+/-): 0.0100 % / 1.5728 %
||T1||/||T2|| : 7.8855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.668763 |
| 2 1 | 2 2 | 13 | | -0.643622 |
| 2 1 | 3 2 | 14 | | -0.245905 |
| 2 1 | 4 2 | 15 | | -0.229173 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035048 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040691 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033738 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.046031 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.037775 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028495 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033476 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027904 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036198 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198411
Printed all double excitations greater than 0.025162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6800 %
Double Excitation Contribution (+/-): 0.0080 % / 2.3119 %
||T1||/||T2|| : 6.4888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.715967 |
| 2 1 | 2 2 | 13 | | 0.604848 |
| 2 1 | 4 2 | 15 | | 0.253740 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.046288 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.052305 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.044307 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.062471 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.050094 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.032384 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037463 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039093 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197666
Printed all double excitations greater than 0.030463
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7648 %
Double Excitation Contribution (+/-): 0.0086 % / 2.2266 %
||T1||/||T2|| : 6.6136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | -0.306558 |
| 2 1 | 3 2 | 14 | | 0.927602 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.057746 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.058900 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.049148 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.063057 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.053809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197752
Printed all double excitations greater than 0.029901
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= 0.241658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137552 3.742976
2 0.241657 6.575817
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.500070154357708
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4172 %
Double Excitation Contribution (+/-): 0.0100 % / 1.5728 %
||T1||/||T2|| : 7.8854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.668766 |
| 2 1 | 2 2 | 13 | | -0.643620 |
| 2 1 | 3 2 | 14 | | -0.245904 |
| 2 1 | 4 2 | 15 | | -0.229172 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035048 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040691 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033739 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.046031 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.037775 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028495 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033476 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027904 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036198 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198411
Printed all double excitations greater than 0.025162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6800 %
Double Excitation Contribution (+/-): 0.0080 % / 2.3119 %
||T1||/||T2|| : 6.4888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.715964 |
| 2 1 | 2 2 | 13 | | 0.604851 |
| 2 1 | 4 2 | 15 | | 0.253741 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.046287 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.052304 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.044307 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.062471 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.050093 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.032384 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037463 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039093 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197666
Printed all double excitations greater than 0.030463
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.137552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137551 3.742956
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.604175907351636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4172 %
Double Excitation Contribution (+/-): 0.0100 % / 1.5728 %
||T1||/||T2|| : 7.8854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.668766 |
| 2 1 | 2 2 | 13 | | -0.643620 |
| 2 1 | 3 2 | 14 | | -0.245904 |
| 2 1 | 4 2 | 15 | | -0.229172 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035048 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040691 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033739 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.046031 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.037775 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028495 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033476 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027904 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036198 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198411
Printed all double excitations greater than 0.025162
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
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= 0.328869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1603153425 4.3624023797
2 0.2507912905 6.8243781620
3 0.3284053813 8.9363650062
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.581411664184179
@@ 3 2 -7.490935716201438
@@ 3 3 -7.413321625427749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0323 %
Double Excitation Contribution : 9.9677 %
||T1||/||T2|| : 3.0054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.744786 |
| 3 1 | 2 2 | 13 | | -0.557507 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.097121 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.104838 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.091613 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.114768 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096386 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.078663 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.078270 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.074609 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.077724 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.189771
Printed all double excitations greater than 0.063143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7679 %
Double Excitation Contribution : 9.2321 %
||T1||/||T2|| : 3.1356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.584866 |
| 3 1 | 2 2 | 13 | | 0.715688 |
| 3 1 | 4 2 | 15 | | 0.221062 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.070274 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.085852 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.064622 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.100761 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.075465 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.089193 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.091391 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.087592 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.101313 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.091365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.190544
Printed all double excitations greater than 0.060769
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9888 %
Double Excitation Contribution : 10.0112 %
||T1||/||T2|| : 2.9981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.932417 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.108786 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.133247 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.105703 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.162023 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.120830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.189725
Printed all double excitations greater than 0.063281
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= 0.328405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160315 4.362404
2 0.250791 6.824379
3 0.328405 8.936366
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 -7.413321586394956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0323 %
Double Excitation Contribution : 9.9677 %
||T1||/||T2|| : 3.0054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.744786 |
| 3 1 | 2 2 | 13 | | -0.557507 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.097121 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.104838 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.091613 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.114768 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096386 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.078663 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.078270 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.074609 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.077724 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.189771
Printed all double excitations greater than 0.063143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7679 %
Double Excitation Contribution : 9.2321 %
||T1||/||T2|| : 3.1356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.584866 |
| 3 1 | 2 2 | 13 | | 0.715688 |
| 3 1 | 4 2 | 15 | | 0.221062 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.070274 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.085852 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.064622 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.100761 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.075465 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.089193 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.091391 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.087592 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.101313 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.091365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.190544
Printed all double excitations greater than 0.060769
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9888 %
Double Excitation Contribution : 10.0112 %
||T1||/||T2|| : 2.9981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.932417 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.108786 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.133247 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.105703 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.162023 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.120830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.189725
Printed all double excitations greater than 0.063281
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= 0.250791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160324 4.362629
2 0.250798 6.824561
Converged root to diff. -0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.490928990850158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0323 %
Double Excitation Contribution : 9.9677 %
||T1||/||T2|| : 3.0054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.744793 |
| 3 1 | 2 2 | 13 | | -0.557498 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.097122 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.104839 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.091614 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.114769 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096387 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.078662 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.078269 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.074608 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.077723 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.189771
Printed all double excitations greater than 0.063143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7679 %
Double Excitation Contribution : 9.2321 %
||T1||/||T2|| : 3.1356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.584856 |
| 3 1 | 2 2 | 13 | | 0.715696 |
| 3 1 | 4 2 | 15 | | 0.221064 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.070272 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.085851 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.064621 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.100760 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.075463 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.089194 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.091392 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.087593 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.101314 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.091366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.190544
Printed all double excitations greater than 0.060769
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160333 4.362891
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.581393707006532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0403 %
Double Excitation Contribution : 9.9597 %
||T1||/||T2|| : 3.0067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.744832 |
| 3 1 | 2 2 | 13 | | -0.557520 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.097052 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.104778 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.091566 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.114729 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096373 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.078609 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.078226 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.074569 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.077700 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.189779
Printed all double excitations greater than 0.063118
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
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= 0.315375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1375524540 3.7429926744
2 0.2416576493 6.5758391413
3 0.3150274838 8.5723338980
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.604174552704927
@@ 3 2 -7.500069357431790
@@ 3 3 -7.426699522903125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4172 %
Double Excitation Contribution (+/-): 0.0100 % / 1.5728 %
||T1||/||T2|| : 7.8855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.668763 |
| 3 1 | 2 2 | 13 | | -0.643622 |
| 3 1 | 3 2 | 14 | | -0.245905 |
| 3 1 | 4 2 | 15 | | -0.229174 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035048 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040691 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033738 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.046031 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.037775 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028495 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033476 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027904 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036198 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198411
Printed all double excitations greater than 0.025162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6800 %
Double Excitation Contribution (+/-): 0.0080 % / 2.3119 %
||T1||/||T2|| : 6.4888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.715967 |
| 3 1 | 2 2 | 13 | | 0.604848 |
| 3 1 | 4 2 | 15 | | 0.253740 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.046288 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.052305 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.044307 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.062471 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.050094 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.032384 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037463 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039093 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197666
Printed all double excitations greater than 0.030463
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7648 %
Double Excitation Contribution (+/-): 0.0086 % / 2.2266 %
||T1||/||T2|| : 6.6136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | -0.306558 |
| 3 1 | 3 2 | 14 | | 0.927602 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.057746 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.058900 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.049148 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.063057 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.053809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197752
Printed all double excitations greater than 0.029901
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= 0.315027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137552 3.742993
2 0.241658 6.575839
3 0.315027 8.572334
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 -7.426699528441806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4172 %
Double Excitation Contribution (+/-): 0.0100 % / 1.5728 %
||T1||/||T2|| : 7.8855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.668763 |
| 3 1 | 2 2 | 13 | | -0.643622 |
| 3 1 | 3 2 | 14 | | -0.245905 |
| 3 1 | 4 2 | 15 | | -0.229173 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035048 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040691 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033738 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.046031 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.037775 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028495 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033476 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027904 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036198 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198411
Printed all double excitations greater than 0.025162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6800 %
Double Excitation Contribution (+/-): 0.0080 % / 2.3119 %
||T1||/||T2|| : 6.4888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.715967 |
| 3 1 | 2 2 | 13 | | 0.604848 |
| 3 1 | 4 2 | 15 | | 0.253740 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.046288 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.052305 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.044307 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.062471 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.050094 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.032384 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037463 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039093 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197666
Printed all double excitations greater than 0.030463
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7648 %
Double Excitation Contribution (+/-): 0.0086 % / 2.2266 %
||T1||/||T2|| : 6.6136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | -0.306558 |
| 3 1 | 3 2 | 14 | | 0.927602 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.057746 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.058900 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.049148 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.063057 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.053809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197752
Printed all double excitations greater than 0.029901
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= 0.241658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137552 3.742976
2 0.241657 6.575817
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.500070154357711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4172 %
Double Excitation Contribution (+/-): 0.0100 % / 1.5728 %
||T1||/||T2|| : 7.8854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.668766 |
| 3 1 | 2 2 | 13 | | -0.643620 |
| 3 1 | 3 2 | 14 | | -0.245904 |
| 3 1 | 4 2 | 15 | | -0.229172 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035048 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040691 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033739 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.046031 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.037775 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028495 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033476 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027904 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036198 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198411
Printed all double excitations greater than 0.025162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6800 %
Double Excitation Contribution (+/-): 0.0080 % / 2.3119 %
||T1||/||T2|| : 6.4888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.715964 |
| 3 1 | 2 2 | 13 | | 0.604851 |
| 3 1 | 4 2 | 15 | | 0.253741 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.046287 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.052304 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.044307 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.062471 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.050093 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.032384 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037463 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039093 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197666
Printed all double excitations greater than 0.030463
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.137552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137551 3.742956
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.604175907351637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4172 %
Double Excitation Contribution (+/-): 0.0100 % / 1.5728 %
||T1||/||T2|| : 7.8854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.668766 |
| 3 1 | 2 2 | 13 | | -0.643620 |
| 3 1 | 3 2 | 14 | | -0.245904 |
| 3 1 | 4 2 | 15 | | -0.229172 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035048 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040691 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033739 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.046031 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.037775 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028495 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033476 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027904 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036198 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198411
Printed all double excitations greater than 0.025162
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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= 0.655123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3233789362 8.7995884783
2 0.5091971121 13.8559582562
3 0.6444927815 17.5375406982
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.418348070493810
@@ 4 2 -7.232529894580753
@@ 4 3 -7.097234225180070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6675 %
Double Excitation Contribution : 10.3325 %
||T1||/||T2|| : 2.9459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.942328 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.112680 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.126847 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.108603 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.142575 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.117369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.189386
Printed all double excitations greater than 0.064288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3640 %
Double Excitation Contribution : 97.6360 %
||T1||/||T2|| : 0.1556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.078258 |
| 4 1 | 2 2 | 6 | | -0.061814 |
| 4 1 | 3 2 | 7 | | -0.116684 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.273765 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.359271 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | 257 | 0.198173 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.359271 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.422648 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.221099 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.221099 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | 320 | 0.198173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8436
Printed all single excitations greater than 0.030751
Printed all double excitations greater than 0.197622
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1282 %
Double Excitation Contribution : 96.8718 %
||T1||/||T2|| : 0.1797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.100697 |
| 4 1 | 3 2 | 7 | | 0.141304 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.461112 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.248662 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.248651 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.447470 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.250559 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.250559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8320
Printed all single excitations greater than 0.035373
Printed all double excitations greater than 0.196847
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= 0.644493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323380 8.799620
2 0.509222 13.856648
3 0.644518 17.538233
Converged root to diff. -0.000025 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.097208799321175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6676 %
Double Excitation Contribution : 10.3324 %
||T1||/||T2|| : 2.9459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.942329 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.112681 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.126848 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.108603 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.142576 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.117369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.189386
Printed all double excitations greater than 0.064288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3640 %
Double Excitation Contribution : 97.6360 %
||T1||/||T2|| : 0.1556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.078251 |
| 4 1 | 2 2 | 6 | | -0.061817 |
| 4 1 | 3 2 | 7 | | -0.116688 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.273757 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.359267 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | 257 | 0.198169 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.359267 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.422657 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.221103 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.221103 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | 320 | 0.198169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8436
Printed all single excitations greater than 0.030751
Printed all double excitations greater than 0.197622
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1286 %
Double Excitation Contribution : 96.8714 %
||T1||/||T2|| : 0.1797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.100695 |
| 4 1 | 3 2 | 7 | | 0.141322 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.461116 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.248665 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.248654 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.447468 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.250554 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.250555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8320
Printed all single excitations greater than 0.035376
Printed all double excitations greater than 0.196847
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= 0.509222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323395 8.800013
2 0.509533 13.865110
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= 0.509533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323395 8.800012
2 0.509533 13.865091
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.232194256884497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6756 %
Double Excitation Contribution : 10.3244 %
||T1||/||T2|| : 2.9472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.942373 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.112624 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.126796 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.108570 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.142543 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.117361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.189394
Printed all double excitations greater than 0.064263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3692 %
Double Excitation Contribution : 97.6308 %
||T1||/||T2|| : 0.1558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.078192 |
| 4 1 | 2 2 | 6 | | -0.061929 |
| 4 1 | 3 2 | 7 | | -0.116886 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.273646 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.359163 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | 257 | 0.198149 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.359163 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.422584 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.221191 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.221191 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | 320 | 0.198149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8435
Printed all single excitations greater than 0.030784
Printed all double excitations greater than 0.197617
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.323395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323413 8.800525
Converged root to diff. -0.000019 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.418313665067970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6862 %
Double Excitation Contribution : 10.3138 %
||T1||/||T2|| : 2.9488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.942428 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.112526 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.126710 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.108510 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.142479 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.117333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.189406
Printed all double excitations greater than 0.064230
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1680
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= 0.638715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3238714317 8.8129899618
2 0.4984594874 13.5637726255
3 0.6276534520 17.0793192325
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.417855575021855
@@ 4 2 -7.243267519262362
@@ 4 3 -7.114073554713174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6214 %
Double Excitation Contribution (+/-): 0.0081 % / 2.3704 %
||T1||/||T2|| : 6.4064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.982942 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.058399 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.065610 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.055502 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.073941 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.061489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.197607
Printed all double excitations greater than 0.030845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0195 % / 99.9805 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.272242 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.362986 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.200967 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.362986 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.442249 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.235337 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | -0.211630 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.235337 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.200967 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | -0.211630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9024
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4674 %
Double Excitation Contribution (+/-): 0.0103 % / 99.5223 %
||T1||/||T2|| : 0.0685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.017508 |
| 4 1 | 2 2 | 6 | | 0.055805 |
| 4 1 | 3 2 | 7 | | 0.035309 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.504426 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.236600 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.372136 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.504426 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.236600 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.372136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.013674
Printed all double excitations greater than 0.199532
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= 0.627653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323871 8.812984
2 0.498486 13.564503
3 0.627681 17.080062
Converged root to diff. -0.000027 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.114046258418723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6214 %
Double Excitation Contribution (+/-): 0.0081 % / 2.3704 %
||T1||/||T2|| : 6.4064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.982942 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.058399 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.065610 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.055502 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.073941 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.061489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.197607
Printed all double excitations greater than 0.030845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0195 % / 99.9805 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.272242 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.362986 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.200967 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.362986 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.442249 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.235337 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | -0.211630 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.235337 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.200967 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | -0.211630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9024
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4674 %
Double Excitation Contribution (+/-): 0.0103 % / 99.5223 %
||T1||/||T2|| : 0.0685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.017507 |
| 4 1 | 2 2 | 6 | | 0.055805 |
| 4 1 | 3 2 | 7 | | 0.035309 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.504426 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.236600 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.372136 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.504426 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.236600 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.372136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.013674
Printed all double excitations greater than 0.199532
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= 0.498486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323879 8.813192
2 0.498789 13.572736
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= 0.498789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323879 8.813192
2 0.498788 13.572717
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.242938811604368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6230 %
Double Excitation Contribution (+/-): 0.0081 % / 2.3689 %
||T1||/||T2|| : 6.4086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.982950 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.058362 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.065573 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.055480 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.073919 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.061489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.197609
Printed all double excitations greater than 0.030835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0196 % / 99.9804 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.272186 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.362924 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.200961 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.362924 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.442165 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.235397 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | -0.211606 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.235397 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.200961 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | -0.211606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9023
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.323879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323876 8.813118
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.417850855253895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6230 %
Double Excitation Contribution (+/-): 0.0081 % / 2.3689 %
||T1||/||T2|| : 6.4086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.982950 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.058362 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.065573 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.055480 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.073919 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.061489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.197609
Printed all double excitations greater than 0.030835
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.6786897599
Total MP2 energy: -7.7293298910
Total CC2 energy: -7.7294787544
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1221194 | 3.32304 | 26802.111 | 96.79 |
| ^1A1 | 2 | 0.2336243 | 6.35724 | 51274.616 | 95.80 |
| ^1A1 | 3 | 0.2481578 | 6.75272 | 54464.348 | 95.70 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1015569 | 2.76350 | 22289.162 | 99.52 |
| ^3A1 | 2 | 0.2088631 | 5.68345 | 45840.150 | 99.23 |
| ^3A1 | 3 | 0.2479828 | 6.74796 | 54425.938 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1688179 | 4.59377 | 37051.249 | 95.65 |
| ^1B1 | 2 | 0.2564508 | 6.97838 | 56284.450 | 95.50 |
| ^1B1 | 3 | 0.3381921 | 9.20268 | 74224.584 | 95.88 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1407533 | 3.83009 | 30891.770 | 99.50 |
| ^3B1 | 2 | 0.2462029 | 6.69952 | 54035.296 | 98.89 |
| ^3B1 | 3 | 0.3218424 | 8.75778 | 70636.244 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1688179 | 4.59377 | 37051.249 | 95.65 |
| ^1B2 | 2 | 0.2564508 | 6.97838 | 56284.450 | 95.50 |
| ^1B2 | 3 | 0.3381921 | 9.20268 | 74224.584 | 95.88 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1407533 | 3.83009 | 30891.770 | 99.50 |
| ^3B2 | 2 | 0.2462029 | 6.69952 | 54035.296 | 98.89 |
| ^3B2 | 3 | 0.3218424 | 8.75778 | 70636.244 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3318901 | 9.03119 | 72841.467 | 95.34 |
| ^1A2 | 2 | 0.6858469 | 18.66284 | 150525.997 | 0.07 |
| ^1A2 | 3 | 0.7558699 | 20.56827 | 165894.276 | 80.79 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3323885 | 9.04475 | 72950.837 | 99.18 |
| ^3A2 | 2 | 0.6856203 | 18.65668 | 150476.263 | 0.00 |
| ^3A2 | 3 | 0.7560675 | 20.57364 | 165937.633 | 98.66 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.6073593508
2 ^1A1 -7.4958544135
3 ^1A1 -7.4813209235
1 ^3A1 -7.6279218586
2 ^3A1 -7.5206156595
3 ^3A1 -7.4814959335
1 ^1B1 -7.5606608397
2 ^1B1 -7.4730279290
3 ^1B1 -7.3912866603
1 ^3B1 -7.5887254922
2 ^3B1 -7.4832758288
3 ^3B1 -7.4076363441
1 ^1B2 -7.5606608397
2 ^1B2 -7.4730279290
3 ^1B2 -7.3912866603
1 ^3B2 -7.5887254922
2 ^3B2 -7.4832758288
3 ^3B2 -7.4076363441
1 ^1A2 -7.3975886073
2 ^1A2 -7.0436318392
3 ^1A2 -6.9736088112
1 ^3A2 -7.3970902809
2 ^3A2 -7.0438584481
3 ^3A2 -6.9734112622
Total SCF energy: -7.6786897599
Total RSTAR energy: -7.7294787544
Total CCSD energy: -7.7414561541
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1153107 | 3.13776 | 25307.778 | 91.75 |
| ^1A1 | 2 | 0.2262808 | 6.15741 | 49662.897 | 90.84 |
| ^1A1 | 3 | 0.2438957 | 6.63674 | 53528.910 | 91.80 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1008137 | 2.74328 | 22126.056 | 98.88 |
| ^3A1 | 2 | 0.2056926 | 5.59718 | 45144.300 | 98.20 |
| ^3A1 | 3 | 0.2430232 | 6.61300 | 53337.424 | 97.72 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1608808 | 4.37779 | 35309.247 | 90.35 |
| ^1B1 | 2 | 0.2512467 | 6.83677 | 55142.278 | 91.05 |
| ^1B1 | 3 | 0.3288689 | 8.94898 | 72178.382 | 90.28 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1377884 | 3.74941 | 30241.065 | 98.47 |
| ^3B1 | 2 | 0.2420375 | 6.58617 | 53121.085 | 97.75 |
| ^3B1 | 3 | 0.3153750 | 8.58179 | 69216.806 | 97.84 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1608808 | 4.37779 | 35309.247 | 90.35 |
| ^1B2 | 2 | 0.2512467 | 6.83677 | 55142.278 | 91.05 |
| ^1B2 | 3 | 0.3288689 | 8.94898 | 72178.382 | 90.28 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1377884 | 3.74941 | 30241.065 | 98.47 |
| ^3B2 | 2 | 0.2420375 | 6.58617 | 53121.085 | 97.75 |
| ^3B2 | 3 | 0.3153750 | 8.58179 | 69216.806 | 97.84 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3239083 | 8.81399 | 71089.645 | 90.01 |
| ^1A2 | 2 | 0.5199647 | 14.14896 | 114119.064 | 2.56 |
| ^1A2 | 3 | 0.6551228 | 17.82680 | 143782.825 | 3.79 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3242550 | 8.82343 | 71165.744 | 97.70 |
| ^3A2 | 2 | 0.5094967 | 13.86411 | 111821.596 | 0.00 |
| ^3A2 | 3 | 0.6387146 | 17.38031 | 140181.641 | 0.55 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.6261454317
2 ^1A1 -7.5151753430
3 ^1A1 -7.4975604927
1 ^3A1 -7.6406424244
2 ^3A1 -7.5357635868
3 ^3A1 -7.4984329671
1 ^1B1 -7.5805753850
2 ^1B1 -7.4902094463
3 ^1B1 -7.4125872430
1 ^3B1 -7.6036677219
2 ^3B1 -7.4994186798
3 ^3B1 -7.4260811800
1 ^1B2 -7.5805753850
2 ^1B2 -7.4902094463
3 ^1B2 -7.4125872430
1 ^3B2 -7.6036677219
2 ^3B2 -7.4994186798
3 ^3B2 -7.4260811800
1 ^1A2 -7.4175478954
2 ^1A2 -7.2214914353
3 ^1A2 -7.0863333939
1 ^3A2 -7.4172011638
2 ^3A2 -7.2319594681
3 ^3A2 -7.1027415957
Total SCF energy: -7.6786897599
Total RSTAR energy: -7.7414561541
Total CC3 energy: -7.7417270067
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1147122 | 3.12148 | 25176.410 | 91.42 |
| ^1A1 | 2 | 0.2257488 | 6.14294 | 49546.135 | 90.58 |
| ^1A1 | 3 | 0.2435131 | 6.62633 | 53444.951 | 91.54 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1007561 | 2.74171 | 22113.398 | 98.84 |
| ^3A1 | 2 | 0.2054146 | 5.58962 | 45083.292 | 98.14 |
| ^3A1 | 3 | 0.2426221 | 6.60208 | 53249.401 | 97.63 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1603333 | 4.36289 | 35189.092 | 90.04 |
| ^1B1 | 2 | 0.2507980 | 6.82456 | 55043.802 | 90.77 |
| ^1B1 | 3 | 0.3284054 | 8.93637 | 72076.658 | 89.99 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1375511 | 3.74296 | 30188.977 | 98.42 |
| ^3B1 | 2 | 0.2416569 | 6.57582 | 53037.548 | 97.68 |
| ^3B1 | 3 | 0.3150275 | 8.57233 | 69140.539 | 97.76 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1603333 | 4.36289 | 35189.092 | 90.04 |
| ^1B2 | 2 | 0.2507980 | 6.82456 | 55043.802 | 90.77 |
| ^1B2 | 3 | 0.3284054 | 8.93637 | 72076.658 | 89.99 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1375511 | 3.74296 | 30188.977 | 98.42 |
| ^3B2 | 2 | 0.2416569 | 6.57582 | 53037.548 | 97.68 |
| ^3B2 | 3 | 0.3150275 | 8.57233 | 69140.539 | 97.76 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3234133 | 8.80052 | 70981.023 | 89.69 |
| ^1A2 | 2 | 0.5095327 | 13.86509 | 111829.511 | 2.37 |
| ^1A2 | 3 | 0.6445182 | 17.53823 | 141455.395 | 3.13 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3238762 | 8.81312 | 71082.598 | 97.62 |
| ^3A2 | 2 | 0.4987882 | 13.57272 | 109471.354 | 0.00 |
| ^3A2 | 3 | 0.6276807 | 17.08006 | 137760.000 | 0.47 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.6270148396
2 ^1A1 -7.5159782012
3 ^1A1 -7.4982138892
1 ^3A1 -7.6409709505
2 ^3A1 -7.5363124114
3 ^3A1 -7.4991048818
1 ^1B1 -7.5813937070
2 ^1B1 -7.4909289909
3 ^1B1 -7.4133215864
1 ^3B1 -7.6041759074
2 ^3B1 -7.5000701544
3 ^3B1 -7.4266995284
1 ^1B2 -7.5813937070
2 ^1B2 -7.4909289909
3 ^1B2 -7.4133215864
1 ^3B2 -7.6041759074
2 ^3B2 -7.5000701544
3 ^3B2 -7.4266995284
1 ^1A2 -7.4183136651
2 ^1A2 -7.2321942569
3 ^1A2 -7.0972087993
1 ^3A2 -7.4178508553
2 ^3A2 -7.2429388116
3 ^3A2 -7.1140462584
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 651.027 112.083
Date and time (Linux) : Wed Oct 9 17:24:02 2019
Host name : nazare066.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 10 minutes 52 seconds
Total wall time used in DALTON: 1 minute 52 seconds
Date and time (Linux) : Wed Oct 9 17:24:02 2019
Host name : nazare066.cluster
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