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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 17:26:05 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-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
1 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-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 3.200
*******************************************************************
*********** 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 -0.40193274 Isotope 1
1 : 0.00000000 0.00000000 2.79806726 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 -0.4019327428
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.7980672572
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 1.693367 0.000000
Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.693367
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.526943 0.000000 1.000000 0.000000
IC 2.526943 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 199996.17 MHz ( 6.671154 cm-1)
@ Nuclear repulsion energy : 0.937500000000 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 1.59226903 4.04714392 13.49981901
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
-2.481805 -0.578702 -0.170973 -0.072521
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 17:26:05 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
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.10 seconds
WALL time used in FORMSUP is 0.01 seconds
@ 1 -7.93320032504 7.32D-01 -7.93D+00 2 0 0 0
Virial theorem: -V/T = 1.964888
@ MULPOP Li 0.66; H -0.66;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.98202421786 1.58D-01 -4.88D-02 2 0 0 0
Virial theorem: -V/T = 1.997673
@ MULPOP Li 0.47; H -0.47;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.98582663234 2.40D-02 -3.80D-03 2 0 0 0
Virial theorem: -V/T = 2.003751
@ MULPOP Li 0.37; H -0.37;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.98596368359 3.69D-03 -1.37D-04 2 0 0 0
Virial theorem: -V/T = 2.004241
@ MULPOP Li 0.34; H -0.34;
-----------------------------------------------------------------------------
@ 5 -7.98596972418 8.45D-04 -6.04D-06 2 0 0 0
Virial theorem: -V/T = 2.004173
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 6 -7.98597017153 2.24D-04 -4.47D-07 2 0 0 0
Virial theorem: -V/T = 2.004157
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 7 -7.98597020239 3.07D-05 -3.09D-08 2 0 0 0
Virial theorem: -V/T = 2.004153
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 8 -7.98597020288 1.80D-06 -4.89D-10 2 0 0 0
Virial theorem: -V/T = 2.004152
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 9 -7.98597020288 2.83D-07 -9.88D-13 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.985970202877 2.83D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 4
Orbital occupations : 2 0 0 0
Sym Hartree-Fock orbital energies
1 A1 -2.45434471 -0.29596828 -0.00286616 0.07326154 0.10230677
0.18575109 0.22697628 0.30620926 0.38062658 0.41031309
0.56249237 0.71807511 0.77501329 0.81677100 0.91600649
1.04658782 1.35955750 1.58739975 2.51811110 3.67605075
3.82165671 4.61626293
2 B1 0.03357296 0.12002075 0.23232025 0.36704283 0.71824444
0.75066266 0.75313842 0.93920898 1.29746642 3.75600534
4.33933866
3 B2 0.03357296 0.12002075 0.23232025 0.36704283 0.71824444
0.75066266 0.75313842 0.93920898 1.29746642 3.75600534
4.33933866
4 A2 0.22697628 0.71807511 0.77501329 3.67605075
E(LUMO) : -0.00286616 au (symmetry 1)
- E(HOMO) : -0.29596828 au (symmetry 1)
------------------------------------------
gap : 0.29310212 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.193 0.024
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.985970202877
@ Nuclear repulsion: 0.937500000000
@ Electronic energy: -8.923470202877
@ Final gradient norm: 0.000000282685
Date and time (Linux) : Wed Oct 9 17:26:05 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 0.9977 -0.0062 0.0244 -0.0010 -0.0728 -0.0431 0.0000
2 Li :s -0.0082 0.6183 -0.2523 0.2065 -1.0217 -0.6105 0.0000
3 Li :s -0.0019 -0.0791 0.3859 -0.0987 -1.2395 -0.6096 -0.0000
4 Li :s 0.0054 -0.2054 -0.9666 0.2814 3.0996 0.9228 -0.0000
5 Li :pz -0.0817 0.5739 0.3710 -0.1003 0.3598 0.2100 -0.0000
6 Li :pz 0.0391 -0.2137 -0.0634 -1.0975 0.3774 -1.3506 0.0000
7 Li :pz 0.0321 -0.2001 0.3414 1.4552 -0.2787 0.4422 0.0000
8 Li :dxx 0.0015 -0.0103 -0.0212 -0.0114 0.0748 0.0711 0.1179
9 Li :dyy 0.0015 -0.0103 -0.0212 -0.0114 0.0748 0.0711 -0.1179
10 Li :dzz -0.0042 0.0110 -0.0167 0.0344 0.0972 -0.0394 -0.0000
11 Li :dxx -0.0001 -0.0126 0.0642 0.0417 -0.2582 -0.3280 -0.5797
12 Li :dyy -0.0001 -0.0126 0.0642 0.0417 -0.2582 -0.3280 0.5797
13 Li :dzz -0.0002 -0.0021 0.0207 -0.0856 -0.3501 0.3268 -0.0000
14 Li :fxxz 0.0027 -0.0045 0.0026 0.0368 -0.0042 0.0524 0.0238
15 Li :fyyz 0.0027 -0.0045 0.0026 0.0368 -0.0042 0.0524 -0.0238
16 Li :fzzz 0.0005 0.0005 0.0016 0.0382 -0.0000 0.0447 -0.0000
17 H :s -0.0036 0.6992 0.1188 -0.2113 -0.1019 0.3272 -0.0000
18 H :s 0.0170 -0.0664 -0.0057 0.0370 0.0980 -0.2720 0.0000
19 H :s 0.0052 0.0583 0.0365 0.0225 -0.2014 0.4481 0.0000
21 H :pz -0.0069 -0.0100 -0.0008 0.0312 0.0385 -0.0252 -0.0000
24 H :dzz -0.0002 0.0012 0.0001 -0.0028 -0.0064 0.0156 -0.0000
Orbital 8 9 10 11 12
1 Li :s -0.0125 0.1280 -0.1169 0.0554 0.0000
2 Li :s 0.2584 0.0209 0.4273 -0.2200 0.0000
3 Li :s 1.6920 1.9081 0.6735 1.0045 0.0000
4 Li :s 0.1942 -1.2548 1.5255 0.0379 -0.0000
5 Li :pz -1.5755 2.7065 2.0107 -0.5929 -0.0000
6 Li :pz 4.8143 -0.3920 -0.8328 1.6851 -0.0000
7 Li :pz -0.2312 -0.8757 -0.4791 0.1260 0.0000
8 Li :dxx 0.0824 -0.1176 0.1980 -0.3011 0.6225
9 Li :dyy 0.0824 -0.1176 0.1980 -0.3011 -0.6225
10 Li :dzz -0.1049 -0.3368 0.2420 0.3999 -0.0000
11 Li :dxx -0.3979 0.2158 -0.6692 0.2412 -0.4024
12 Li :dyy -0.3979 0.2158 -0.6692 0.2412 0.4024
13 Li :dzz 1.2011 1.4697 -0.0853 0.1575 0.0000
14 Li :fxxz -0.1056 0.1303 0.0956 -0.0430 -0.2631
15 Li :fyyz -0.1056 0.1303 0.0956 -0.0430 0.2631
16 Li :fzzz -0.0894 0.1273 0.1315 -0.0047 -0.0000
17 H :s -0.3825 -0.3400 -0.1686 -0.0215 -0.0000
18 H :s 0.4975 0.5143 0.5101 1.4178 0.0000
19 H :s -3.8950 -3.5489 -2.5055 -2.8897 0.0000
20 H :pz -0.0020 -0.0081 -0.0271 -0.0258 0.0000
21 H :pz 0.0044 -0.0204 0.1176 0.2243 -0.0000
22 H :dxx -0.0158 -0.0234 -0.0276 -0.0579 0.0020
23 H :dyy -0.0158 -0.0234 -0.0276 -0.0579 -0.0020
24 H :dzz -0.0164 -0.0126 -0.0244 -0.0679 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.3653 0.3548 0.3509 -3.6633 -0.2676 0.0000 0.1399
2 Li :px -0.4275 1.5598 -0.0015 4.1007 0.2724 -0.0000 -0.1536
3 Li :px 0.9622 -1.3009 -0.2046 0.6339 0.0650 0.0000 -0.0319
4 Li :dxz 0.0183 0.0056 -0.2245 0.1160 -1.1222 -0.0000 0.8296
5 Li :dxz -0.1012 -0.1813 1.1344 -0.0196 0.7745 0.0000 -0.5306
6 Li :fxxx 0.0149 -0.0545 0.0046 -0.1939 -0.1130 -0.2041 -0.1131
7 Li :fxyy 0.0149 -0.0545 0.0046 -0.1939 -0.1130 0.6124 -0.1131
8 Li :fxzz 0.0154 -0.0521 -0.0263 -0.2037 0.4063 0.0000 0.4727
9 H :px 0.0000 0.0013 0.0105 -0.0003 0.0107 0.0000 -0.0009
10 H :px 0.0083 0.0129 -0.0090 -0.0024 -0.1104 -0.0000 0.1148
11 H :dxz 0.0005 -0.0009 -0.0061 -0.0003 0.0103 0.0000 0.0302
Orbital 8 9 10
1 Li :px -5.8799 -0.2543 -0.4288
2 Li :px 1.5923 0.1950 0.3213
3 Li :px 2.6804 0.0842 0.1359
4 Li :dxz -0.0005 -0.6766 -0.2927
5 Li :dxz 0.0122 -0.0855 0.1537
6 Li :fxxx 0.4330 0.0566 0.0149
7 Li :fxyy 0.4330 0.0566 0.0149
8 Li :fxzz 0.4338 -0.5770 -0.1070
9 H :px 0.0017 -0.1258 0.3603
10 H :px -0.0066 1.5596 -0.0156
11 H :dxz 0.0080 -0.0013 -0.9822
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.3653 0.3548 0.3509 -3.6633 -0.2676 -0.0000 0.1399
2 Li :py -0.4275 1.5598 -0.0015 4.1007 0.2724 -0.0000 -0.1536
3 Li :py 0.9622 -1.3009 -0.2046 0.6339 0.0650 0.0000 -0.0319
4 Li :dyz 0.0183 0.0056 -0.2245 0.1160 -1.1222 -0.0000 0.8296
5 Li :dyz -0.1012 -0.1813 1.1344 -0.0196 0.7745 0.0000 -0.5306
6 Li :fxxy 0.0149 -0.0545 0.0046 -0.1939 -0.1130 0.6124 -0.1131
7 Li :fyyy 0.0149 -0.0545 0.0046 -0.1939 -0.1130 -0.2041 -0.1131
8 Li :fyzz 0.0154 -0.0521 -0.0263 -0.2037 0.4063 0.0000 0.4727
9 H :py 0.0000 0.0013 0.0105 -0.0003 0.0107 0.0000 -0.0009
10 H :py 0.0083 0.0129 -0.0090 -0.0024 -0.1104 -0.0000 0.1148
11 H :dyz 0.0005 -0.0009 -0.0061 -0.0003 0.0103 0.0000 0.0302
Orbital 8 9 10
1 Li :py -5.8799 -0.2543 -0.4288
2 Li :py 1.5923 0.1950 0.3213
3 Li :py 2.6804 0.0842 0.1359
4 Li :dyz -0.0005 -0.6766 -0.2927
5 Li :dyz 0.0122 -0.0855 0.1537
6 Li :fxxy 0.4330 0.0566 0.0149
7 Li :fyyy 0.4330 0.0566 0.0149
8 Li :fyzz 0.4338 -0.5770 -0.1070
9 H :py 0.0017 -0.1258 0.3603
10 H :py -0.0066 1.5596 -0.0156
11 H :dyz 0.0080 -0.0013 -0.9822
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2357 -1.2450 -0.7574 -0.0640
2 Li :dxy 1.1594 0.8048 0.4332 0.0011
3 Li :fxyz -0.0475 0.5261 -0.8498 -0.1392
4 H :dxy 0.0006 -0.0041 0.0029 1.0121
Total CPU time used in SIRIUS : 0.26 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 17:26:05 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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4543
In total frozen-core per symmetry-class: 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster MP2 energy : -8.0134222321427799
Iter. 1: Coupled cluster CC2 energy : -8.0134183805722863
Iter. 2: Coupled cluster CC2 energy : -8.0135358777100993
Iter. 3: Coupled cluster CC2 energy : -8.0135435417943750
Iter. 4: Coupled cluster CC2 energy : -8.0135415047113998
Iter. 5: Coupled cluster CC2 energy : -8.0135423022043764
Iter. 6: Coupled cluster CC2 energy : -8.0135424035853422
Iter. 7: Coupled cluster CC2 energy : -8.0135423779520121
Iter. 8: Coupled cluster CC2 energy : -8.0135423785160373
CC2 energy converged to within 0.10D-07 is -8.013542378516
Final 2-norm of the CC vector function: 1.96964538D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9859702029
Total MP2 energy: -8.0134222321
Total CC2 energy: -8.0135423785
+--------------------------------------------+
! 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: 417
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1372286994 3.7341828649
2 0.2363052372 6.4301925996
3 0.2524946078 6.8707277848
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.876313679082969
@@ 1 2 -7.777237141342309
@@ 1 3 -7.761047770680737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6446 %
Double Excitation Contribution : 4.3554 %
||T1||/||T2|| : 4.6862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.917292 |
| 1 1 | 2 1 | 2 | | -0.206543 |
| 1 1 | 3 1 | 3 | | 0.246303 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.097410 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.115518 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.079187 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.043286 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.074597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.195596
Printed all double excitations greater than 0.041739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4043 %
Double Excitation Contribution : 3.5957 %
||T1||/||T2|| : 5.1779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.841084 |
| 1 1 | 3 1 | 3 | | 0.495996 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.056968 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.088840 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.081455 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.050828 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.043203 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.059783 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.039091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.196371
Printed all double excitations greater than 0.037925
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6532 %
Double Excitation Contribution : 4.3468 %
||T1||/||T2|| : 4.6910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.327937 |
| 1 1 | 2 1 | 2 | | -0.439735 |
| 1 1 | 3 1 | 3 | | 0.793650 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.103137 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.051346 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.078772 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.047032 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.068918 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.044233 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.070091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.195605
Printed all double excitations greater than 0.041698
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 812
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1172397976 3.1902571765
2 0.2103140857 5.7229373908
3 0.2480869575 6.7507895174
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.896302580940615
@@ 1 2 -7.803228292813460
@@ 1 3 -7.765455421040034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4823 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5177 %
||T1||/||T2|| : 13.8619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.867536 |
| 1 1 | 2 1 | 2 | | -0.362132 |
| 1 1 | 4 1 | 4 | | 0.245853 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.029744 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.014910 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.031728 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.018400 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.199482
Printed all double excitations greater than 0.014391
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3043 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6957 %
||T1||/||T2|| : 11.9470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.289997 |
| 1 1 | 2 1 | 2 | | 0.754724 |
| 1 1 | 3 1 | 3 | | 0.501865 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048975 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.022632 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.021521 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.016809 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.016869 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.029631 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.019290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.199303
Printed all double excitations greater than 0.016682
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0246 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9754 %
||T1||/||T2|| : 10.0760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.381963 |
| 1 1 | 2 1 | 2 | | -0.265799 |
| 1 1 | 3 1 | 3 | | 0.744787 |
| 1 1 | 4 1 | 4 | | 0.415576 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045036 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.026750 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.032931 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.041149 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032811 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.030739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199022
Printed all double excitations greater than 0.019752
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1731394233 4.7113633695
2 0.2578690433 7.0169736122
3 0.3369959595 9.1701265298
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.840402955209917
@@ 2 2 -7.755673335248493
@@ 2 3 -7.676546419064803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0534 %
Double Excitation Contribution : 4.9466 %
||T1||/||T2|| : 4.3836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.845334 |
| 2 1 | 2 1 | 2 | | 0.459933 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.093836 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.096720 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080777 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.073986 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.054417 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.045970 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.054800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.194991
Printed all double excitations greater than 0.044482
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3746 %
Double Excitation Contribution : 4.6254 %
||T1||/||T2|| : 4.5409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.480086 |
| 2 1 | 2 1 | 2 | | 0.828011 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050358 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.065204 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.084428 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.088018 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.079671 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.076862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195320
Printed all double excitations greater than 0.043013
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0036 %
Double Excitation Contribution : 3.9964 %
||T1||/||T2|| : 4.9013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.966096 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.040349 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.070313 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.086226 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.073049 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.060717 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.078914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195963
Printed all double excitations greater than 0.039982
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1582255643 4.3055366222
2 0.2518491549 6.8531641173
3 0.3124017434 8.5008838685
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.855316814210140
@@ 2 2 -7.761693223601517
@@ 2 3 -7.701140635081021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3663 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6337 %
||T1||/||T2|| : 12.5224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.788599 |
| 2 1 | 2 1 | 2 | | 0.526307 |
| 2 1 | 3 1 | 3 | | 0.276908 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.030341 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035817 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.027149 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.018441 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.031502 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016307 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.018675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199365
Printed all double excitations greater than 0.015921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9784 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0216 %
||T1||/||T2|| : 9.8432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.594042 |
| 2 1 | 2 1 | 2 | | 0.741885 |
| 2 1 | 3 1 | 3 | | 0.223593 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033580 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039638 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.027384 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028354 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.032638 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.036364 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.026077 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.028686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198976
Printed all double excitations greater than 0.020214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2284 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7716 %
||T1||/||T2|| : 11.3399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.339570 |
| 2 1 | 3 1 | 3 | | 0.919270 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.017994 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.022237 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.020137 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.018268 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.037240 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.037695 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029340 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.032361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199227
Printed all double excitations greater than 0.017569
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1731394233 4.7113633695
2 0.2578690433 7.0169736122
3 0.3369959595 9.1701265298
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.840402955209916
@@ 3 2 -7.755673335248492
@@ 3 3 -7.676546419064803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0534 %
Double Excitation Contribution : 4.9466 %
||T1||/||T2|| : 4.3836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.845334 |
| 3 1 | 2 1 | 2 | | 0.459933 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.093836 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.096720 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080777 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.073986 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.054417 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.045970 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.054800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.194991
Printed all double excitations greater than 0.044482
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3746 %
Double Excitation Contribution : 4.6254 %
||T1||/||T2|| : 4.5409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.480086 |
| 3 1 | 2 1 | 2 | | 0.828011 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050358 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.065204 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.084428 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.088018 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.079671 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.076862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195320
Printed all double excitations greater than 0.043013
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0036 %
Double Excitation Contribution : 3.9964 %
||T1||/||T2|| : 4.9013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.966096 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.040349 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.070313 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.086226 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.073049 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.060717 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.078914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195963
Printed all double excitations greater than 0.039982
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1582255643 4.3055366222
2 0.2518491549 6.8531641173
3 0.3124017434 8.5008838685
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.855316814210140
@@ 3 2 -7.761693223601516
@@ 3 3 -7.701140635081023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3663 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6337 %
||T1||/||T2|| : 12.5224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.788599 |
| 3 1 | 2 1 | 2 | | 0.526307 |
| 3 1 | 3 1 | 3 | | 0.276908 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.030341 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035817 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.027149 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.018441 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.031502 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016307 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.018675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199365
Printed all double excitations greater than 0.015921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9784 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0216 %
||T1||/||T2|| : 9.8432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.594042 |
| 3 1 | 2 1 | 2 | | 0.741885 |
| 3 1 | 3 1 | 3 | | 0.223593 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033580 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039638 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.027384 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028354 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.032638 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.036364 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.026077 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.028686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198976
Printed all double excitations greater than 0.020214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2284 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7716 %
||T1||/||T2|| : 11.3399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.339570 |
| 3 1 | 3 1 | 3 | | 0.919270 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.017994 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.022237 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.020137 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.018268 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.037240 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.037695 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029340 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.032361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199227
Printed all double excitations greater than 0.017569
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3317579261 9.0275923908
2 0.6593778670 17.9425844788
3 0.7448004224 20.2670504548
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.681784452453498
@@ 4 2 -7.354164511503263
@@ 4 3 -7.268741956075877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2102 %
Double Excitation Contribution : 4.7898 %
||T1||/||T2|| : 4.4585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.972958 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.096702 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.100608 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.093373 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.046551 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.081203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.195151
Printed all double excitations greater than 0.043771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0838 %
Double Excitation Contribution : 99.9162 %
||T1||/||T2|| : 0.0290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.028745 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.005790
Printed all double excitations greater than 0.199916
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9303 %
Double Excitation Contribution : 96.0697 %
||T1||/||T2|| : 0.2023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.049865 |
| 4 1 | 2 1 | 2 | | 0.146031 |
| 4 1 | 3 1 | 3 | | 0.124462 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.691525 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.691534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.039650
Printed all double excitations greater than 0.196030
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no.214
Start vector guessed from diagonal
... selected element no.215
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3326882041 9.0529065441
2 0.6590824937 17.9345469621
3 0.7452982641 20.2805974155
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.680854174408482
@@ 4 2 -7.354459884818411
@@ 4 3 -7.268244114412199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1608 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8392 %
||T1||/||T2|| : 10.8700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.992281 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.041211 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.045690 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.037950 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.023769 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.040958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9345 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 1 1 | 1 1 | (-) 1 | 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 : 20.2806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3511 %
Double Excitation Contribution (+/-): 0.0000 % / 97.6489 %
||T1||/||T2|| : 0.1552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.125376 |
| 4 1 | 3 1 | 3 | | 0.088175 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.698691 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.698669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.030666
Printed all double excitations greater than 0.197635
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster RSTAR energy : -8.0135423785160373
Iter. 1: Coupled cluster CCSD energy : -8.0189859264800241
Iter. 2: Coupled cluster CCSD energy : -8.0217648829148693
Iter. 3: Coupled cluster CCSD energy : -8.0218645766903727
Iter. 4: Coupled cluster CCSD energy : -8.0219254857877136
Iter. 5: Coupled cluster CCSD energy : -8.0219289553346425
Iter. 6: Coupled cluster CCSD energy : -8.0219286277209392
Iter. 7: Coupled cluster CCSD energy : -8.0219298747233854
Iter. 8: Coupled cluster CCSD energy : -8.0219307036871275
Iter. 9: Coupled cluster CCSD energy : -8.0219305807721053
Iter. 10: Coupled cluster CCSD energy : -8.0219305343919451
Iter. 11: Coupled cluster CCSD energy : -8.0219305281622439
CCSD energy converged to within 0.10D-07 is -8.021930528162
Final 2-norm of the CC vector function: 7.44720410D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9859702029
Total RSTAR energy: -8.0135423785
Total CCSD energy: -8.0219305282
+--------------------------------------------+
! 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: 417
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 0.1282427058 3.4896615392
2 0.2282473833 6.2109272416
3 0.2463699179 6.7040664939
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.893687822378935
@@ 1 2 -7.793683144872286
@@ 1 3 -7.775560610258614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0886 %
Double Excitation Contribution : 9.9114 %
||T1||/||T2|| : 3.0149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.885249 |
| 1 1 | 2 1 | 2 | | -0.213508 |
| 1 1 | 3 1 | 3 | | 0.242078 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.114738 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.158062 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.134428 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.079840 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.138144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.189830
Printed all double excitations greater than 0.062965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4616 %
Double Excitation Contribution : 8.5384 %
||T1||/||T2|| : 3.2729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.807874 |
| 1 1 | 3 1 | 3 | | 0.498922 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.085084 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118916 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.099556 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090945 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.079739 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.058573 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.114690 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.074948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.191271
Printed all double excitations greater than 0.058441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3325 %
Double Excitation Contribution : 8.6675 %
||T1||/||T2|| : 3.2461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.338141 |
| 1 1 | 2 1 | 2 | | -0.439580 |
| 1 1 | 3 1 | 3 | | 0.760744 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.111144 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.064732 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.102530 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.076116 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.071879 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.102235 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.068273 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.121479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.191136
Printed all double excitations greater than 0.058881
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 812
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 0.1142612092 3.1092056626
2 0.2071741544 5.6374955134
3 0.2427343248 6.6051369742
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.907669319007795
@@ 1 2 -7.814756373775203
@@ 1 3 -7.779196203321775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6516 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3484 %
||T1||/||T2|| : 8.5535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.875318 |
| 1 1 | 2 1 | 2 | | -0.340916 |
| 1 1 | 4 1 | 4 | | 0.225868 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042070 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.047302 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.032437 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.063797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198647
Printed all double excitations greater than 0.023224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3553 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6447 %
||T1||/||T2|| : 7.7331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.230275 |
| 1 1 | 2 1 | 2 | | 0.766906 |
| 1 1 | 3 1 | 3 | | 0.508430 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063856 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.033957 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026764 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.031856 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.049367 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.028488 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.036194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.198348
Printed all double excitations greater than 0.025649
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7980 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2020 %
||T1||/||T2|| : 6.6643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.381963 |
| 1 1 | 2 1 | 2 | | -0.306901 |
| 1 1 | 3 1 | 3 | | 0.748042 |
| 1 1 | 4 1 | 4 | | 0.375150 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050982 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.040075 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.046085 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.035505 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.057326 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.052319 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.032752 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.057130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.197786
Printed all double excitations greater than 0.029679
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
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 0.1643821214 4.4730650630
2 0.2509088126 6.8275761019
3 0.3278626198 8.9215957162
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.857548406750459
@@ 2 2 -7.771021715540816
@@ 2 3 -7.694067908335207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7521 %
Double Excitation Contribution : 10.2479 %
||T1||/||T2|| : 2.9594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.810007 |
| 2 1 | 2 1 | 2 | | 0.462509 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.109902 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.124008 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114833 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074516 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.129426 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069823 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071811 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.078636 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.189475
Printed all double excitations greater than 0.064025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6124 %
Double Excitation Contribution : 9.3876 %
||T1||/||T2|| : 3.1068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.492554 |
| 2 1 | 2 1 | 2 | | 0.790736 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073774 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.105534 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.115334 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.116171 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.069271 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.127488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.190381
Printed all double excitations greater than 0.061278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5584 %
Double Excitation Contribution : 9.4416 %
||T1||/||T2|| : 3.0970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.934398 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.109319 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.137814 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.123884 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.099059 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.145933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.190324
Printed all double excitations greater than 0.061454
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
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 0.1521233341 4.1394864922
2 0.2460768261 6.6960910608
3 0.3062410626 8.3332432151
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.869807194035535
@@ 2 2 -7.775853702038710
@@ 2 3 -7.715689465568187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0745 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9255 %
||T1||/||T2|| : 7.1368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.785571 |
| 2 1 | 2 1 | 2 | | 0.526459 |
| 2 1 | 3 1 | 3 | | 0.262868 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.046284 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054109 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048011 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.032874 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.058139 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028882 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032401 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031959 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198065
Printed all double excitations greater than 0.027753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7375 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2625 %
||T1||/||T2|| : 6.5725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.587397 |
| 2 1 | 2 1 | 2 | | 0.743803 |
| 2 1 | 3 1 | 3 | | 0.203643 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038066 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046268 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038237 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048421 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.045559 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.052575 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.045877 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030895 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.054006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197725
Printed all double excitations greater than 0.030084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9566 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0434 %
||T1||/||T2|| : 6.9237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.304546 |
| 2 1 | 3 1 | 3 | | 0.925259 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031289 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.057824 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.060623 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.051511 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.030359 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.060860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197946
Printed all double excitations greater than 0.028590
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
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 0.1643821214 4.4730650630
2 0.2509088126 6.8275761019
3 0.3278626198 8.9215957162
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.857548406750457
@@ 3 2 -7.771021715540816
@@ 3 3 -7.694067908335207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7521 %
Double Excitation Contribution : 10.2479 %
||T1||/||T2|| : 2.9594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.810007 |
| 3 1 | 2 1 | 2 | | 0.462509 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.109902 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.124008 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114833 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074516 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.129426 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069823 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071811 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.078636 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.189475
Printed all double excitations greater than 0.064025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6124 %
Double Excitation Contribution : 9.3876 %
||T1||/||T2|| : 3.1068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.492554 |
| 3 1 | 2 1 | 2 | | 0.790736 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073774 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.105534 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.115334 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.116171 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.069271 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.127488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.190381
Printed all double excitations greater than 0.061278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5584 %
Double Excitation Contribution : 9.4416 %
||T1||/||T2|| : 3.0970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.934398 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.109319 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.137814 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.123884 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.099059 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.145933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.190324
Printed all double excitations greater than 0.061454
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
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 0.1521233341 4.1394864922
2 0.2460768261 6.6960910608
3 0.3062410626 8.3332432151
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.869807194035535
@@ 3 2 -7.775853702038710
@@ 3 3 -7.715689465568188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0745 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9255 %
||T1||/||T2|| : 7.1368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.785571 |
| 3 1 | 2 1 | 2 | | 0.526459 |
| 3 1 | 3 1 | 3 | | 0.262868 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.046284 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054109 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048011 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.032874 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.058139 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028882 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032401 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031959 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198065
Printed all double excitations greater than 0.027753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7375 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2625 %
||T1||/||T2|| : 6.5725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.587397 |
| 3 1 | 2 1 | 2 | | 0.743803 |
| 3 1 | 3 1 | 3 | | 0.203643 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038066 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046268 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038237 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048421 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.045559 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.052575 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.045877 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030895 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.054006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197725
Printed all double excitations greater than 0.030084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9566 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0434 %
||T1||/||T2|| : 6.9237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.304546 |
| 3 1 | 3 1 | 3 | | 0.925259 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031289 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.057824 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.060623 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.051511 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.030359 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.060860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197946
Printed all double excitations greater than 0.028590
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
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 0.3237623593 8.8100219513
2 0.5601855673 15.2434247018
3 0.6780143295 18.4497084201
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.698168168873294
@@ 4 2 -7.461744960821610
@@ 4 3 -7.343916198653377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2493 %
Double Excitation Contribution : 9.7507 %
||T1||/||T2|| : 3.0423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.946974 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.121829 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.138931 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.129401 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.084209 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.147394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.189999
Printed all double excitations greater than 0.062452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0163 %
Double Excitation Contribution : 98.9837 %
||T1||/||T2|| : 0.1013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.022416 |
| 4 1 | 3 1 | 3 | | -0.097851 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.424443 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.371693 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.303868 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.371693 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.268209 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.236149 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.303869 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.236149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9136
Printed all single excitations greater than 0.020163
Printed all double excitations greater than 0.198981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6677 %
Double Excitation Contribution : 97.3323 %
||T1||/||T2|| : 0.1656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.048114 |
| 4 1 | 3 1 | 3 | | -0.155181 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.527338 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.524236 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.315663 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.315660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8824
Printed all single excitations greater than 0.032666
Printed all double excitations greater than 0.197314
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
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 0.3236474678 8.8068955959
2 0.5534667782 15.0605971499
3 0.6591038800 17.9351289132
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.698283060324368
@@ 4 2 -7.468463749931982
@@ 4 3 -7.362826648151848
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6314 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3686 %
||T1||/||T2|| : 6.4202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.984612 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.062370 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.071361 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.065617 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.043423 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.076454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.197617
Printed all double excitations greater than 0.030781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0606 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 1 1 | 1 1 | (-) 1 | -0.428761 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.376312 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.318328 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.376312 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.279486 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.253376 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.318328 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.253376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
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 : 17.9351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4871 %
Double Excitation Contribution (+/-): 0.0000 % / 99.5129 %
||T1||/||T2|| : 0.0700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.014099 |
| 4 1 | 2 1 | 2 | | 0.048580 |
| 4 1 | 3 1 | 3 | | 0.048078 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.521059 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.372673 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.206522 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.521059 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.372673 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.206522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.013959
Printed all double excitations greater than 0.199512
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster RSTAR energy : -8.0219305281622439
Iter. 1: Coupled cluster CC3 energy : -8.0219305365386990
CC3 energy converged to within 0.10D-07 is -8.021930536539
Final 2-norm of the CC vector function: 2.73202334D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9859702029
Total RSTAR energy: -8.0219305282
Total CC3 energy: -8.0219305365
+--------------------------------------------+
! 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: 417
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= 0.246370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1282427254 3.4896620735
2 0.2282473835 6.2109272481
3 0.2463699231 6.7040666345
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.893687811120648
@@ 1 2 -7.793683153009419
@@ 1 3 -7.775560613467319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0886 %
Double Excitation Contribution : 9.9114 %
||T1||/||T2|| : 3.0149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.885249 |
| 1 1 | 2 1 | 2 | | -0.213508 |
| 1 1 | 3 1 | 3 | | 0.242078 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.114738 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.158062 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.134428 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.079840 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.138144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.189830
Printed all double excitations greater than 0.062965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4616 %
Double Excitation Contribution : 8.5384 %
||T1||/||T2|| : 3.2729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.807874 |
| 1 1 | 3 1 | 3 | | 0.498923 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.085084 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118916 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.099556 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090945 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.079739 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.058573 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.114690 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.074948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.191271
Printed all double excitations greater than 0.058441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3325 %
Double Excitation Contribution : 8.6675 %
||T1||/||T2|| : 3.2461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.338141 |
| 1 1 | 2 1 | 2 | | -0.439580 |
| 1 1 | 3 1 | 3 | | 0.760744 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.111144 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.064732 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.102530 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.076116 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.071879 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.102235 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.068273 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.121479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.191136
Printed all double excitations greater than 0.058881
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= 0.246370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128243 3.489662
2 0.228247 6.210927
3 0.246370 6.704067
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 -7.775560613467318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0886 %
Double Excitation Contribution : 9.9114 %
||T1||/||T2|| : 3.0149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.885249 |
| 1 1 | 2 1 | 2 | | -0.213508 |
| 1 1 | 3 1 | 3 | | 0.242078 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.114738 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.158062 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.134428 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.079840 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.138144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.189830
Printed all double excitations greater than 0.062965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4616 %
Double Excitation Contribution : 8.5384 %
||T1||/||T2|| : 3.2729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.807874 |
| 1 1 | 3 1 | 3 | | 0.498923 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.085084 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118916 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.099556 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090945 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.079739 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.058573 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.114690 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.074948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.191271
Printed all double excitations greater than 0.058441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3325 %
Double Excitation Contribution : 8.6675 %
||T1||/||T2|| : 3.2461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.338141 |
| 1 1 | 2 1 | 2 | | -0.439580 |
| 1 1 | 3 1 | 3 | | 0.760744 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.111144 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.064732 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.102530 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.076116 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.071879 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.102235 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.068273 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.121479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.191136
Printed all double excitations greater than 0.058881
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= 0.228247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128243 3.489662
2 0.228247 6.210927
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.793683153009419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0886 %
Double Excitation Contribution : 9.9114 %
||T1||/||T2|| : 3.0149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.885249 |
| 1 1 | 2 1 | 2 | | -0.213508 |
| 1 1 | 3 1 | 3 | | 0.242078 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.114738 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.158062 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.134428 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.079840 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.138144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.189830
Printed all double excitations greater than 0.062965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4616 %
Double Excitation Contribution : 8.5384 %
||T1||/||T2|| : 3.2729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.807874 |
| 1 1 | 3 1 | 3 | | 0.498923 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.085084 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118916 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.099556 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090945 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.079739 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.058573 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.114690 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.074948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.191271
Printed all double excitations greater than 0.058441
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.128243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128243 3.489662
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.893687811120648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0886 %
Double Excitation Contribution : 9.9114 %
||T1||/||T2|| : 3.0149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.885249 |
| 1 1 | 2 1 | 2 | | -0.213508 |
| 1 1 | 3 1 | 3 | | 0.242078 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.114738 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.158062 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.134428 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.079840 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.138144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.189830
Printed all double excitations greater than 0.062965
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 812
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= 0.242734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1142612034 3.1092055060
2 0.2071741706 5.6374959548
3 0.2427343328 6.6051371900
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.907669333138601
@@ 1 2 -7.814756365931972
@@ 1 3 -7.779196203767198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6516 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3484 %
||T1||/||T2|| : 8.5535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.875318 |
| 1 1 | 2 1 | 2 | | -0.340916 |
| 1 1 | 4 1 | 4 | | 0.225868 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042070 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.047302 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.032437 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.063797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198647
Printed all double excitations greater than 0.023224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3553 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6447 %
||T1||/||T2|| : 7.7331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.230275 |
| 1 1 | 2 1 | 2 | | 0.766906 |
| 1 1 | 3 1 | 3 | | 0.508430 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063856 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.033957 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026764 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.031856 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.049367 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.028488 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.036194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.198348
Printed all double excitations greater than 0.025649
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7980 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2020 %
||T1||/||T2|| : 6.6643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.381963 |
| 1 1 | 2 1 | 2 | | -0.306901 |
| 1 1 | 3 1 | 3 | | 0.748042 |
| 1 1 | 4 1 | 4 | | 0.375150 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050982 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.040075 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.046085 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.035505 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.057326 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.052319 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.032752 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.057130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.197786
Printed all double excitations greater than 0.029679
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= 0.242734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114261 3.109206
2 0.207174 5.637496
3 0.242734 6.605137
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 -7.779196203767197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6516 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3484 %
||T1||/||T2|| : 8.5535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.875318 |
| 1 1 | 2 1 | 2 | | -0.340916 |
| 1 1 | 4 1 | 4 | | 0.225868 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042070 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.047302 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.032437 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.063797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198647
Printed all double excitations greater than 0.023224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3553 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6447 %
||T1||/||T2|| : 7.7331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.230275 |
| 1 1 | 2 1 | 2 | | 0.766906 |
| 1 1 | 3 1 | 3 | | 0.508430 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063856 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.033957 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026764 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.031856 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.049367 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.028488 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.036194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.198348
Printed all double excitations greater than 0.025649
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7980 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2020 %
||T1||/||T2|| : 6.6643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.381963 |
| 1 1 | 2 1 | 2 | | -0.306901 |
| 1 1 | 3 1 | 3 | | 0.748042 |
| 1 1 | 4 1 | 4 | | 0.375150 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050982 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.040075 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.046085 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.035505 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.057326 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.052319 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.032752 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.057130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.197786
Printed all double excitations greater than 0.029679
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= 0.207174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114261 3.109206
2 0.207174 5.637496
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 -7.814756365931972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6516 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3484 %
||T1||/||T2|| : 8.5535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.875318 |
| 1 1 | 2 1 | 2 | | -0.340916 |
| 1 1 | 4 1 | 4 | | 0.225868 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042070 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.047302 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.032437 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.063797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198647
Printed all double excitations greater than 0.023224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3553 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6447 %
||T1||/||T2|| : 7.7331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.230275 |
| 1 1 | 2 1 | 2 | | 0.766906 |
| 1 1 | 3 1 | 3 | | 0.508430 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063856 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.033957 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026764 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.031856 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.049367 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.028488 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.036194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.198348
Printed all double excitations greater than 0.025649
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.114261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114261 3.109206
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.907669333138601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6516 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3484 %
||T1||/||T2|| : 8.5535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.875318 |
| 1 1 | 2 1 | 2 | | -0.340916 |
| 1 1 | 4 1 | 4 | | 0.225868 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042070 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.047302 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.032437 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.063797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198647
Printed all double excitations greater than 0.023224
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
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= 0.327863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1643821262 4.4730651932
2 0.2509088172 6.8275762260
3 0.3278626234 8.9215958138
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.857548410339798
@@ 2 2 -7.771021719358018
@@ 2 3 -7.694067913123915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7521 %
Double Excitation Contribution : 10.2479 %
||T1||/||T2|| : 2.9594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.810007 |
| 2 1 | 2 1 | 2 | | 0.462509 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.109902 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.124008 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114833 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074516 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.129426 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069823 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071811 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.078636 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.189475
Printed all double excitations greater than 0.064025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6124 %
Double Excitation Contribution : 9.3876 %
||T1||/||T2|| : 3.1068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.492554 |
| 2 1 | 2 1 | 2 | | 0.790736 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073774 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.105534 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.115334 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.116171 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.069271 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.127488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.190381
Printed all double excitations greater than 0.061278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5584 %
Double Excitation Contribution : 9.4416 %
||T1||/||T2|| : 3.0970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.934398 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.109319 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.137814 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.123884 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.099059 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.145933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.190324
Printed all double excitations greater than 0.061454
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= 0.327863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164382 4.473065
2 0.250909 6.827576
3 0.327863 8.921596
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 -7.694067913123916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7521 %
Double Excitation Contribution : 10.2479 %
||T1||/||T2|| : 2.9594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.810007 |
| 2 1 | 2 1 | 2 | | 0.462509 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.109902 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.124008 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114833 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074516 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.129426 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069823 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071811 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.078636 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.189475
Printed all double excitations greater than 0.064025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6124 %
Double Excitation Contribution : 9.3876 %
||T1||/||T2|| : 3.1068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.492554 |
| 2 1 | 2 1 | 2 | | 0.790736 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073774 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.105534 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.115334 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.116171 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.069271 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.127488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.190381
Printed all double excitations greater than 0.061278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5584 %
Double Excitation Contribution : 9.4416 %
||T1||/||T2|| : 3.0970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.934398 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.109319 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.137814 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.123884 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.099059 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.145933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.190324
Printed all double excitations greater than 0.061454
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= 0.250909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164382 4.473065
2 0.250909 6.827576
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.771021719358018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7521 %
Double Excitation Contribution : 10.2479 %
||T1||/||T2|| : 2.9594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.810007 |
| 2 1 | 2 1 | 2 | | 0.462509 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.109902 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.124008 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114833 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074516 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.129426 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069823 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071811 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.078636 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.189475
Printed all double excitations greater than 0.064025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6124 %
Double Excitation Contribution : 9.3876 %
||T1||/||T2|| : 3.1068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.492554 |
| 2 1 | 2 1 | 2 | | 0.790736 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073774 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.105534 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.115334 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.116171 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.069271 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.127488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.190381
Printed all double excitations greater than 0.061278
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.164382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164382 4.473065
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.857548410339798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7521 %
Double Excitation Contribution : 10.2479 %
||T1||/||T2|| : 2.9594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.810007 |
| 2 1 | 2 1 | 2 | | 0.462509 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.109902 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.124008 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114833 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074516 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.129426 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069823 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071811 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.078636 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.189475
Printed all double excitations greater than 0.064025
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
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= 0.306241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1521233424 4.1394867177
2 0.2460768343 6.6960912820
3 0.3062410733 8.3332435058
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.869807194124959
@@ 2 2 -7.775853702287570
@@ 2 3 -7.715689463262391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0745 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9255 %
||T1||/||T2|| : 7.1368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.785571 |
| 2 1 | 2 1 | 2 | | 0.526459 |
| 2 1 | 3 1 | 3 | | 0.262868 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.046284 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054109 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048011 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.032874 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.058139 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028882 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032401 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031959 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198065
Printed all double excitations greater than 0.027753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7375 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2625 %
||T1||/||T2|| : 6.5725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.587397 |
| 2 1 | 2 1 | 2 | | 0.743803 |
| 2 1 | 3 1 | 3 | | 0.203643 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038066 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046268 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038237 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048421 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.045559 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.052575 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.045877 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030895 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.054006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197725
Printed all double excitations greater than 0.030084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9566 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0434 %
||T1||/||T2|| : 6.9237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.304546 |
| 2 1 | 3 1 | 3 | | 0.925259 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031289 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.057824 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.060623 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.051511 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.030359 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.060860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197946
Printed all double excitations greater than 0.028590
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= 0.306241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152123 4.139487
2 0.246077 6.696091
3 0.306241 8.333244
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 -7.715689463262390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0745 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9255 %
||T1||/||T2|| : 7.1368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.785571 |
| 2 1 | 2 1 | 2 | | 0.526459 |
| 2 1 | 3 1 | 3 | | 0.262868 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.046284 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054109 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048011 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.032874 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.058139 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028882 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032401 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031959 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198065
Printed all double excitations greater than 0.027753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7375 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2625 %
||T1||/||T2|| : 6.5725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.587397 |
| 2 1 | 2 1 | 2 | | 0.743803 |
| 2 1 | 3 1 | 3 | | 0.203643 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038066 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046268 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038237 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048421 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.045559 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.052575 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.045877 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030895 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.054006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197725
Printed all double excitations greater than 0.030084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9566 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0434 %
||T1||/||T2|| : 6.9237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.304546 |
| 2 1 | 3 1 | 3 | | 0.925259 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031289 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.057824 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.060623 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.051511 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.030359 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.060860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197946
Printed all double excitations greater than 0.028590
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= 0.246077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152123 4.139487
2 0.246077 6.696091
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.775853702287570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0745 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9255 %
||T1||/||T2|| : 7.1368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.785571 |
| 2 1 | 2 1 | 2 | | 0.526459 |
| 2 1 | 3 1 | 3 | | 0.262868 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.046284 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054109 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048011 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.032874 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.058139 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028882 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032401 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031959 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198065
Printed all double excitations greater than 0.027753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7375 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2625 %
||T1||/||T2|| : 6.5725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.587397 |
| 2 1 | 2 1 | 2 | | 0.743803 |
| 2 1 | 3 1 | 3 | | 0.203643 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038066 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046268 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038237 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048421 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.045559 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.052575 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.045877 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030895 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.054006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197725
Printed all double excitations greater than 0.030084
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152123 4.139487
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.869807194124959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0745 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9255 %
||T1||/||T2|| : 7.1368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.785571 |
| 2 1 | 2 1 | 2 | | 0.526459 |
| 2 1 | 3 1 | 3 | | 0.262868 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.046284 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054109 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048011 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.032874 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.058139 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028882 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032401 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031959 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198065
Printed all double excitations greater than 0.027753
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
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= 0.327863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1643821262 4.4730651932
2 0.2509088172 6.8275762260
3 0.3278626234 8.9215958138
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.857548410339797
@@ 3 2 -7.771021719358020
@@ 3 3 -7.694067913123916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7521 %
Double Excitation Contribution : 10.2479 %
||T1||/||T2|| : 2.9594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.810007 |
| 3 1 | 2 1 | 2 | | 0.462509 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.109902 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.124008 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114833 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074516 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.129426 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069823 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071811 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.078636 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.189475
Printed all double excitations greater than 0.064025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6124 %
Double Excitation Contribution : 9.3876 %
||T1||/||T2|| : 3.1068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.492554 |
| 3 1 | 2 1 | 2 | | 0.790736 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073774 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.105534 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.115334 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.116171 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.069271 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.127488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.190381
Printed all double excitations greater than 0.061278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5584 %
Double Excitation Contribution : 9.4416 %
||T1||/||T2|| : 3.0970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.934398 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.109319 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.137814 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.123884 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.099059 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.145933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.190324
Printed all double excitations greater than 0.061454
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= 0.327863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164382 4.473065
2 0.250909 6.827576
3 0.327863 8.921596
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 -7.694067913123916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7521 %
Double Excitation Contribution : 10.2479 %
||T1||/||T2|| : 2.9594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.810007 |
| 3 1 | 2 1 | 2 | | 0.462509 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.109902 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.124008 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114833 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074516 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.129426 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069823 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071811 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.078636 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.189475
Printed all double excitations greater than 0.064025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6124 %
Double Excitation Contribution : 9.3876 %
||T1||/||T2|| : 3.1068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.492554 |
| 3 1 | 2 1 | 2 | | 0.790736 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073774 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.105534 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.115334 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.116171 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.069271 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.127488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.190381
Printed all double excitations greater than 0.061278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5584 %
Double Excitation Contribution : 9.4416 %
||T1||/||T2|| : 3.0970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.934398 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.109319 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.137814 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.123884 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.099059 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.145933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.190324
Printed all double excitations greater than 0.061454
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= 0.250909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164382 4.473065
2 0.250909 6.827576
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.771021719358020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7521 %
Double Excitation Contribution : 10.2479 %
||T1||/||T2|| : 2.9594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.810007 |
| 3 1 | 2 1 | 2 | | 0.462509 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.109902 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.124008 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114833 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074516 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.129426 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069823 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071811 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.078636 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.189475
Printed all double excitations greater than 0.064025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6124 %
Double Excitation Contribution : 9.3876 %
||T1||/||T2|| : 3.1068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.492554 |
| 3 1 | 2 1 | 2 | | 0.790736 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073774 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.105534 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.115334 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.116171 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.069271 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.127488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.190381
Printed all double excitations greater than 0.061278
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.164382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164382 4.473065
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.857548410339798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7521 %
Double Excitation Contribution : 10.2479 %
||T1||/||T2|| : 2.9594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.810007 |
| 3 1 | 2 1 | 2 | | 0.462509 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.109902 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.124008 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114833 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074516 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.129426 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069823 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071811 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.078636 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.189475
Printed all double excitations greater than 0.064025
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
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= 0.306241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1521233424 4.1394867177
2 0.2460768343 6.6960912820
3 0.3062410733 8.3332435058
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.869807194124959
@@ 3 2 -7.775853702287572
@@ 3 3 -7.715689463262391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0745 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9255 %
||T1||/||T2|| : 7.1368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.785571 |
| 3 1 | 2 1 | 2 | | 0.526459 |
| 3 1 | 3 1 | 3 | | 0.262868 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.046284 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054109 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048011 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.032874 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.058139 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028882 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032401 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031959 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198065
Printed all double excitations greater than 0.027753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7375 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2625 %
||T1||/||T2|| : 6.5725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.587397 |
| 3 1 | 2 1 | 2 | | 0.743803 |
| 3 1 | 3 1 | 3 | | 0.203643 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038066 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046268 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038237 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048421 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.045559 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.052575 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.045877 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030895 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.054006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197725
Printed all double excitations greater than 0.030084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9566 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0434 %
||T1||/||T2|| : 6.9237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.304546 |
| 3 1 | 3 1 | 3 | | 0.925259 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031289 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.057824 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.060623 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.051511 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.030359 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.060860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197946
Printed all double excitations greater than 0.028590
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= 0.306241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152123 4.139487
2 0.246077 6.696091
3 0.306241 8.333244
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 -7.715689463262391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0745 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9255 %
||T1||/||T2|| : 7.1368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.785571 |
| 3 1 | 2 1 | 2 | | 0.526459 |
| 3 1 | 3 1 | 3 | | 0.262868 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.046284 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054109 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048011 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.032874 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.058139 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028882 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032401 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031959 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198065
Printed all double excitations greater than 0.027753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7375 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2625 %
||T1||/||T2|| : 6.5725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.587397 |
| 3 1 | 2 1 | 2 | | 0.743803 |
| 3 1 | 3 1 | 3 | | 0.203643 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038066 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046268 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038237 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048421 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.045559 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.052575 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.045877 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030895 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.054006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197725
Printed all double excitations greater than 0.030084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9566 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0434 %
||T1||/||T2|| : 6.9237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.304546 |
| 3 1 | 3 1 | 3 | | 0.925259 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031289 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.057824 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.060623 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.051511 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.030359 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.060860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197946
Printed all double excitations greater than 0.028590
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= 0.246077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152123 4.139487
2 0.246077 6.696091
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.775853702287572
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0745 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9255 %
||T1||/||T2|| : 7.1368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.785571 |
| 3 1 | 2 1 | 2 | | 0.526459 |
| 3 1 | 3 1 | 3 | | 0.262868 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.046284 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054109 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048011 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.032874 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.058139 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028882 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032401 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031959 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198065
Printed all double excitations greater than 0.027753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7375 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2625 %
||T1||/||T2|| : 6.5725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.587397 |
| 3 1 | 2 1 | 2 | | 0.743803 |
| 3 1 | 3 1 | 3 | | 0.203643 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038066 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046268 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038237 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048421 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.045559 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.052575 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.045877 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030895 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.054006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197725
Printed all double excitations greater than 0.030084
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152123 4.139487
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.869807194124959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0745 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9255 %
||T1||/||T2|| : 7.1368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.785571 |
| 3 1 | 2 1 | 2 | | 0.526459 |
| 3 1 | 3 1 | 3 | | 0.262868 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.046284 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054109 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048011 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.032874 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.058139 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028882 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032401 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031959 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198065
Printed all double excitations greater than 0.027753
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
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= 0.678014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3237623638 8.8100220733
2 0.5601855757 15.2434249283
3 0.6780143377 18.4497086427
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.698168172767755
@@ 4 2 -7.461744960872378
@@ 4 3 -7.343916198850597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2493 %
Double Excitation Contribution : 9.7507 %
||T1||/||T2|| : 3.0423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.946974 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.121829 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.138931 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.129401 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.084209 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.147394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.189999
Printed all double excitations greater than 0.062452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0163 %
Double Excitation Contribution : 98.9837 %
||T1||/||T2|| : 0.1013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.022416 |
| 4 1 | 3 1 | 3 | | -0.097851 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.424443 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.371693 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.303868 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.371693 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.268209 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.236149 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.303869 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.236149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9136
Printed all single excitations greater than 0.020163
Printed all double excitations greater than 0.198981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6677 %
Double Excitation Contribution : 97.3323 %
||T1||/||T2|| : 0.1656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.048114 |
| 4 1 | 3 1 | 3 | | -0.155181 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.527338 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.524236 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.315663 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.315660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8824
Printed all single excitations greater than 0.032666
Printed all double excitations greater than 0.197314
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= 0.678014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323762 8.810022
2 0.560186 15.243425
3 0.678014 18.449709
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.343916198850597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2493 %
Double Excitation Contribution : 9.7507 %
||T1||/||T2|| : 3.0423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.946974 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.121829 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.138931 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.129401 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.084209 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.147394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.189999
Printed all double excitations greater than 0.062452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0163 %
Double Excitation Contribution : 98.9837 %
||T1||/||T2|| : 0.1013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.022416 |
| 4 1 | 3 1 | 3 | | -0.097851 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.424443 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.371693 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.303868 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.371693 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.268209 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.236149 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.303869 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.236149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9136
Printed all single excitations greater than 0.020163
Printed all double excitations greater than 0.198981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6677 %
Double Excitation Contribution : 97.3323 %
||T1||/||T2|| : 0.1656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.048114 |
| 4 1 | 3 1 | 3 | | -0.155181 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.527338 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.524236 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.315663 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.315660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8824
Printed all single excitations greater than 0.032666
Printed all double excitations greater than 0.197314
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= 0.560186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323762 8.810022
2 0.560186 15.243425
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.461744960872379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2493 %
Double Excitation Contribution : 9.7507 %
||T1||/||T2|| : 3.0423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.946974 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.121829 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.138931 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.129401 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.084209 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.147394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.189999
Printed all double excitations greater than 0.062452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0163 %
Double Excitation Contribution : 98.9837 %
||T1||/||T2|| : 0.1013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.022416 |
| 4 1 | 3 1 | 3 | | -0.097851 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.424443 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.371693 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.303868 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.371693 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.268209 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.236149 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.303869 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.236149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9136
Printed all single excitations greater than 0.020163
Printed all double excitations greater than 0.198981
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.323762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323762 8.810022
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.698168172767754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2493 %
Double Excitation Contribution : 9.7507 %
||T1||/||T2|| : 3.0423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.946974 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.121829 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.138931 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.129401 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.084209 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.147394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.189999
Printed all double excitations greater than 0.062452
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
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= 0.659104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3236474772 8.8068958512
2 0.5534667866 15.0605973778
3 0.6591038884 17.9351291419
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.698283059319931
@@ 4 2 -7.468463749932008
@@ 4 3 -7.362826648124188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6314 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3686 %
||T1||/||T2|| : 6.4202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.984612 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.062370 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.071361 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.065617 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.043423 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.076454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.197617
Printed all double excitations greater than 0.030781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0606 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 1 1 | 1 1 | (-) 1 | -0.428761 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.376312 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.318328 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.376312 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.279486 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.253376 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.318328 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.253376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
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 : 17.9351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4871 %
Double Excitation Contribution (+/-): 0.0000 % / 99.5129 %
||T1||/||T2|| : 0.0700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.014099 |
| 4 1 | 2 1 | 2 | | 0.048580 |
| 4 1 | 3 1 | 3 | | 0.048078 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.521059 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.372673 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.206522 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.521059 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.372673 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.206522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.013959
Printed all double excitations greater than 0.199512
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= 0.659104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323647 8.806896
2 0.553467 15.060597
3 0.659104 17.935129
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.362826648124189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6314 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3686 %
||T1||/||T2|| : 6.4202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.984612 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.062370 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.071361 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.065617 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.043423 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.076454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.197617
Printed all double excitations greater than 0.030781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0606 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 1 1 | 1 1 | (-) 1 | -0.428761 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.376312 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.318328 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.376312 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.279486 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.253376 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.318328 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.253376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
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 : 17.9351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4871 %
Double Excitation Contribution (+/-): 0.0000 % / 99.5129 %
||T1||/||T2|| : 0.0700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.014099 |
| 4 1 | 2 1 | 2 | | 0.048580 |
| 4 1 | 3 1 | 3 | | 0.048078 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.521059 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.372673 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.206522 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.521059 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.372673 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.206522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.013959
Printed all double excitations greater than 0.199512
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= 0.553467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323647 8.806896
2 0.553467 15.060597
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.468463749932008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6314 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3686 %
||T1||/||T2|| : 6.4202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.984612 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.062370 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.071361 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.065617 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.043423 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.076454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.197617
Printed all double excitations greater than 0.030781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0606 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 1 1 | 1 1 | (-) 1 | -0.428761 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.376312 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.318328 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.376312 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.279486 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.253376 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.318328 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.253376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
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= 0.323647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323647 8.806896
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.698283059319931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6314 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3686 %
||T1||/||T2|| : 6.4202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.984612 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.062370 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.071361 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.065617 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.043423 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.076454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.197617
Printed all double excitations greater than 0.030781
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9859702029
Total MP2 energy: -8.0134222321
Total CC2 energy: -8.0135423785
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1372287 | 3.73418 | 30118.218 | 95.64 |
| ^1A1 | 2 | 0.2363052 | 6.43019 | 51863.004 | 96.40 |
| ^1A1 | 3 | 0.2524946 | 6.87073 | 55416.160 | 95.65 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1172398 | 3.19026 | 25731.161 | 99.48 |
| ^3A1 | 2 | 0.2103141 | 5.72294 | 46158.606 | 99.30 |
| ^3A1 | 3 | 0.2480870 | 6.75079 | 54448.793 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1731394 | 4.71136 | 37999.711 | 95.05 |
| ^1B1 | 2 | 0.2578690 | 7.01697 | 56595.713 | 95.37 |
| ^1B1 | 3 | 0.3369960 | 9.17013 | 73962.063 | 96.00 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1582256 | 4.30554 | 34726.497 | 99.37 |
| ^3B1 | 2 | 0.2518492 | 6.85316 | 55274.500 | 98.98 |
| ^3B1 | 3 | 0.3124017 | 8.50088 | 68564.257 | 99.23 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1731394 | 4.71136 | 37999.711 | 95.05 |
| ^1B2 | 2 | 0.2578690 | 7.01697 | 56595.713 | 95.37 |
| ^1B2 | 3 | 0.3369960 | 9.17013 | 73962.063 | 96.00 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1582256 | 4.30554 | 34726.497 | 99.37 |
| ^3B2 | 2 | 0.2518492 | 6.85316 | 55274.500 | 98.98 |
| ^3B2 | 3 | 0.3124017 | 8.50088 | 68564.257 | 99.23 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3317579 | 9.02759 | 72812.448 | 95.21 |
| ^1A2 | 2 | 0.6593779 | 17.94258 | 144716.713 | 0.08 |
| ^1A2 | 3 | 0.7448004 | 20.26705 | 163464.797 | 3.93 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3326882 | 9.05291 | 73016.620 | 99.16 |
| ^3A2 | 2 | 0.6590825 | 17.93455 | 144651.886 | 0.00 |
| ^3A2 | 3 | 0.7452983 | 20.28060 | 163574.060 | 2.35 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8763136791
2 ^1A1 -7.7772371413
3 ^1A1 -7.7610477707
1 ^3A1 -7.8963025809
2 ^3A1 -7.8032282928
3 ^3A1 -7.7654554210
1 ^1B1 -7.8404029552
2 ^1B1 -7.7556733352
3 ^1B1 -7.6765464191
1 ^3B1 -7.8553168142
2 ^3B1 -7.7616932236
3 ^3B1 -7.7011406351
1 ^1B2 -7.8404029552
2 ^1B2 -7.7556733352
3 ^1B2 -7.6765464191
1 ^3B2 -7.8553168142
2 ^3B2 -7.7616932236
3 ^3B2 -7.7011406351
1 ^1A2 -7.6817844525
2 ^1A2 -7.3541645115
3 ^1A2 -7.2687419561
1 ^3A2 -7.6808541744
2 ^3A2 -7.3544598848
3 ^3A2 -7.2682441144
Total SCF energy: -7.9859702029
Total RSTAR energy: -8.0135423785
Total CCSD energy: -8.0219305282
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1282427 | 3.48966 | 28146.020 | 90.09 |
| ^1A1 | 2 | 0.2282474 | 6.21093 | 50094.510 | 91.46 |
| ^1A1 | 3 | 0.2463699 | 6.70407 | 54071.946 | 91.33 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1142612 | 3.10921 | 25077.437 | 98.65 |
| ^3A1 | 2 | 0.2071742 | 5.63750 | 45469.471 | 98.36 |
| ^3A1 | 3 | 0.2427343 | 6.60514 | 53274.026 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1643821 | 4.47307 | 36077.705 | 89.75 |
| ^1B1 | 2 | 0.2509088 | 6.82758 | 55068.119 | 90.61 |
| ^1B1 | 3 | 0.3278626 | 8.92160 | 71957.527 | 90.56 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1521233 | 4.13949 | 33387.212 | 98.07 |
| ^3B1 | 2 | 0.2460768 | 6.69609 | 54007.620 | 97.74 |
| ^3B1 | 3 | 0.3062411 | 8.33324 | 67212.144 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1643821 | 4.47307 | 36077.705 | 89.75 |
| ^1B2 | 2 | 0.2509088 | 6.82758 | 55068.119 | 90.61 |
| ^1B2 | 3 | 0.3278626 | 8.92160 | 71957.527 | 90.56 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1521233 | 4.13949 | 33387.212 | 98.07 |
| ^3B2 | 2 | 0.2460768 | 6.69609 | 54007.620 | 97.74 |
| ^3B2 | 3 | 0.3062411 | 8.33324 | 67212.144 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3237624 | 8.81002 | 71057.624 | 90.25 |
| ^1A2 | 2 | 0.5601856 | 15.24342 | 122946.520 | 1.02 |
| ^1A2 | 3 | 0.6780143 | 18.44971 | 148806.944 | 2.67 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3236475 | 8.80690 | 71032.408 | 97.63 |
| ^3A2 | 2 | 0.5534668 | 15.06060 | 121471.916 | 0.00 |
| ^3A2 | 3 | 0.6591039 | 17.93513 | 144656.580 | 0.49 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8936878224
2 ^1A1 -7.7936831449
3 ^1A1 -7.7755606103
1 ^3A1 -7.9076693190
2 ^3A1 -7.8147563738
3 ^3A1 -7.7791962033
1 ^1B1 -7.8575484068
2 ^1B1 -7.7710217155
3 ^1B1 -7.6940679083
1 ^3B1 -7.8698071940
2 ^3B1 -7.7758537020
3 ^3B1 -7.7156894656
1 ^1B2 -7.8575484068
2 ^1B2 -7.7710217155
3 ^1B2 -7.6940679083
1 ^3B2 -7.8698071940
2 ^3B2 -7.7758537020
3 ^3B2 -7.7156894656
1 ^1A2 -7.6981681689
2 ^1A2 -7.4617449608
3 ^1A2 -7.3439161987
1 ^3A2 -7.6982830603
2 ^3A2 -7.4684637499
3 ^3A2 -7.3628266482
Total SCF energy: -7.9859702029
Total RSTAR energy: -8.0219305282
Total CC3 energy: -8.0219305365
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1282427 | 3.48966 | 28146.025 | 90.09 |
| ^1A1 | 2 | 0.2282474 | 6.21093 | 50094.510 | 91.46 |
| ^1A1 | 3 | 0.2463699 | 6.70407 | 54071.948 | 91.33 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1142612 | 3.10921 | 25077.435 | 98.65 |
| ^3A1 | 2 | 0.2071742 | 5.63750 | 45469.474 | 98.36 |
| ^3A1 | 3 | 0.2427343 | 6.60514 | 53274.028 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1643821 | 4.47307 | 36077.706 | 89.75 |
| ^1B1 | 2 | 0.2509088 | 6.82758 | 55068.120 | 90.61 |
| ^1B1 | 3 | 0.3278626 | 8.92160 | 71957.528 | 90.56 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1521233 | 4.13949 | 33387.214 | 98.07 |
| ^3B1 | 2 | 0.2460768 | 6.69609 | 54007.622 | 97.74 |
| ^3B1 | 3 | 0.3062411 | 8.33324 | 67212.146 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1643821 | 4.47307 | 36077.706 | 89.75 |
| ^1B2 | 2 | 0.2509088 | 6.82758 | 55068.120 | 90.61 |
| ^1B2 | 3 | 0.3278626 | 8.92160 | 71957.528 | 90.56 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1521233 | 4.13949 | 33387.214 | 98.07 |
| ^3B2 | 2 | 0.2460768 | 6.69609 | 54007.622 | 97.74 |
| ^3B2 | 3 | 0.3062411 | 8.33324 | 67212.146 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3237624 | 8.81002 | 71057.625 | 90.25 |
| ^1A2 | 2 | 0.5601856 | 15.24342 | 122946.522 | 1.02 |
| ^1A2 | 3 | 0.6780143 | 18.44971 | 148806.945 | 2.67 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3236475 | 8.80690 | 71032.410 | 97.63 |
| ^3A2 | 2 | 0.5534668 | 15.06060 | 121471.918 | 0.00 |
| ^3A2 | 3 | 0.6591039 | 17.93513 | 144656.582 | 0.49 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8936878111
2 ^1A1 -7.7936831530
3 ^1A1 -7.7755606135
1 ^3A1 -7.9076693331
2 ^3A1 -7.8147563659
3 ^3A1 -7.7791962038
1 ^1B1 -7.8575484103
2 ^1B1 -7.7710217194
3 ^1B1 -7.6940679131
1 ^3B1 -7.8698071941
2 ^3B1 -7.7758537023
3 ^3B1 -7.7156894633
1 ^1B2 -7.8575484103
2 ^1B2 -7.7710217194
3 ^1B2 -7.6940679131
1 ^3B2 -7.8698071941
2 ^3B2 -7.7758537023
3 ^3B2 -7.7156894633
1 ^1A2 -7.6981681728
2 ^1A2 -7.4617449609
3 ^1A2 -7.3439161989
1 ^3A2 -7.6982830593
2 ^3A2 -7.4684637499
3 ^3A2 -7.3628266481
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 279.613 44.105
Date and time (Linux) : Wed Oct 9 17:26:49 2019
Host name : nazare066.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 minutes 40 seconds
Total wall time used in DALTON: 44.23 seconds
Date and time (Linux) : Wed Oct 9 17:26:49 2019
Host name : nazare066.cluster
Reference in New Issue Copy Permalink