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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 17:24:14 2019
Host name : nazare086.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 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 0.33 seconds
Total CPU time used in HERMIT: 0.35 seconds
Total wall time used in HERMIT: 0.08 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 17:24:14 2019
Host name : nazare086.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 50 | 24 11 11 4
@ Number of basis functions 50 | 24 11 11 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.11 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 : 0.204 0.025
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.985970202877
@ Nuclear repulsion: 0.937500000000
@ Electronic energy: -8.923470202877
@ Final gradient norm: 0.000000282685
Date and time (Linux) : Wed Oct 9 17:24:14 2019
Host name : nazare086.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 : 0.27 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 17:24:14 2019
Host name : nazare086.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster MP2 energy : -8.0280204679517535
Iter. 1: Coupled cluster CC2 energy : -8.0280164996735017
Iter. 2: Coupled cluster CC2 energy : -8.0281776893721979
Iter. 3: Coupled cluster CC2 energy : -8.0281847732559921
Iter. 4: Coupled cluster CC2 energy : -8.0281805325175029
Iter. 5: Coupled cluster CC2 energy : -8.0281819978973861
Iter. 6: Coupled cluster CC2 energy : -8.0281821082709186
Iter. 7: Coupled cluster CC2 energy : -8.0281820554334011
Iter. 8: Coupled cluster CC2 energy : -8.0281820571950924
CC2 energy converged to within 0.10D-07 is -8.028182057195
Final 2-norm of the CC vector function: 4.30306710D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9859702029
Total MP2 energy: -8.0280204680
Total CC2 energy: -8.0281820572
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1576
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1360850195 3.7030617499
2 0.2362030210 6.4274111550
3 0.2519148081 6.8549506315
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.892097037730414
@@ 1 2 -7.791979036230542
@@ 1 3 -7.776267249089474
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6353 %
Double Excitation Contribution : 4.3647 %
||T1||/||T2|| : 4.6810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.915518 |
| 1 1 | 2 2 | 24 | | -0.209326 |
| 1 1 | 3 2 | 25 | | 0.249847 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.096925 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.115188 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.078975 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.043126 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.074380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.195587
Printed all double excitations greater than 0.041784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4032 %
Double Excitation Contribution : 3.5968 %
||T1||/||T2|| : 5.1771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.843081 |
| 1 1 | 3 2 | 25 | | 0.492110 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.056781 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.088977 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.081072 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.051112 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.043267 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.059951 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.038747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.196370
Printed all double excitations greater than 0.037930
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6391 %
Double Excitation Contribution : 4.3609 %
||T1||/||T2|| : 4.6830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.332183 |
| 1 1 | 2 2 | 24 | | -0.434524 |
| 1 1 | 3 2 | 25 | | 0.794684 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.041986 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.103091 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.050674 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.078829 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.046489 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.068975 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.044112 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.070100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.195590
Printed all double excitations greater than 0.041766
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3108
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1163419493 3.1658254809
2 0.2102589302 5.7214365320
3 0.2477318862 6.7411275369
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.911840107941063
@@ 1 2 -7.817923127039769
@@ 1 3 -7.780450170980273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4703 %
Double Excitation Contribution (+/-): 0.0043 % / 0.5253 %
||T1||/||T2|| : 13.7039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.867316 |
| 1 1 | 2 2 | 24 | | -0.361879 |
| 1 1 | 4 2 | 26 | | 0.243974 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.029648 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.015059 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.031777 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.018278 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.036846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199470
Printed all double excitations greater than 0.014556
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3022 %
Double Excitation Contribution (+/-): 0.0016 % / 0.6962 %
||T1||/||T2|| : 11.9291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.287662 |
| 1 1 | 2 2 | 24 | | 0.754625 |
| 1 1 | 3 2 | 25 | | 0.502281 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.048798 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.022628 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.021550 |
| 1 1 1 1 | 8 2 2 2 | 30 24 | (-) 459 | 0.016863 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.029615 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.019314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.199301
Printed all double excitations greater than 0.016707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0143 %
Double Excitation Contribution (+/-): 0.0024 % / 0.9833 %
||T1||/||T2|| : 10.0225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.384063 |
| 1 1 | 2 2 | 24 | | -0.267302 |
| 1 1 | 3 2 | 25 | | 0.747315 |
| 1 1 | 4 2 | 26 | | 0.409148 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.045178 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.026787 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.032772 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.041279 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.032901 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.030867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199012
Printed all double excitations greater than 0.019857
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1723883500 4.6909256251
2 0.2572354452 6.9997325314
3 0.3366877827 9.1617406149
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.855793707198529
@@ 2 2 -7.770946612008533
@@ 2 3 -7.691494274458327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0477 %
Double Excitation Contribution : 4.9523 %
||T1||/||T2|| : 4.3809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.842080 |
| 2 1 | 2 2 | 13 | | 0.465156 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.093373 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.096142 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.080568 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.073715 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.054773 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.046347 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.055237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.194985
Printed all double excitations greater than 0.044508
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3706 %
Double Excitation Contribution : 4.6294 %
||T1||/||T2|| : 4.5388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | -0.485808 |
| 2 1 | 2 2 | 13 | | 0.824066 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.051040 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.065857 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.083748 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.087369 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.079190 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.076483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.195316
Printed all double excitations greater than 0.043032
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9978 %
Double Excitation Contribution : 4.0022 %
||T1||/||T2|| : 4.8976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.966272 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.040131 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.070238 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.086121 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.073118 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.060605 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.078923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195957
Printed all double excitations greater than 0.040011
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1576747939 4.2905493977
2 0.2514934415 6.8434846636
3 0.3120211044 8.4905261543
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.870507263269670
@@ 2 2 -7.776688615672594
@@ 2 3 -7.716160952763126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3605 %
Double Excitation Contribution (+/-): 0.0035 % / 0.6361 %
||T1||/||T2|| : 12.4647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.786742 |
| 2 1 | 2 2 | 13 | | 0.529279 |
| 2 1 | 3 2 | 14 | | 0.275382 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.030208 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.035653 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.027090 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.018333 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.031403 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016393 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.018786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199359
Printed all double excitations greater than 0.015994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9718 %
Double Excitation Contribution (+/-): 0.0027 % / 1.0255 %
||T1||/||T2|| : 9.8110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | -0.596553 |
| 2 1 | 2 2 | 13 | | 0.740517 |
| 2 1 | 3 2 | 14 | | 0.219786 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033641 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.039714 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.027482 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.028447 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.032568 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.036262 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.026055 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.028642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2254 %
Double Excitation Contribution (+/-): 0.0027 % / 0.7718 %
||T1||/||T2|| : 11.3182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | -0.335581 |
| 2 1 | 3 2 | 14 | | 0.920645 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.017785 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.021988 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.019984 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.018109 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.037217 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.037669 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029350 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.032390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.199224
Printed all double excitations greater than 0.017602
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1723883500 4.6909256251
2 0.2572354452 6.9997325314
3 0.3366877827 9.1617406149
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.855793707198529
@@ 3 2 -7.770946612008534
@@ 3 3 -7.691494274458327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0477 %
Double Excitation Contribution : 4.9523 %
||T1||/||T2|| : 4.3809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.842080 |
| 3 1 | 2 2 | 13 | | 0.465156 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.093373 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.096142 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.080568 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.073715 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.054773 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.046347 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.055237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.194985
Printed all double excitations greater than 0.044508
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3706 %
Double Excitation Contribution : 4.6294 %
||T1||/||T2|| : 4.5388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | -0.485808 |
| 3 1 | 2 2 | 13 | | 0.824066 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.051040 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.065857 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.083748 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.087369 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.079190 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.076483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.195316
Printed all double excitations greater than 0.043032
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9978 %
Double Excitation Contribution : 4.0022 %
||T1||/||T2|| : 4.8976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.966272 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.040131 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.070238 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.086121 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.073118 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.060605 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.078923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195957
Printed all double excitations greater than 0.040011
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1576747939 4.2905493977
2 0.2514934415 6.8434846636
3 0.3120211044 8.4905261543
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.870507263269670
@@ 3 2 -7.776688615672594
@@ 3 3 -7.716160952763127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3605 %
Double Excitation Contribution (+/-): 0.0035 % / 0.6361 %
||T1||/||T2|| : 12.4647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.786742 |
| 3 1 | 2 2 | 13 | | 0.529279 |
| 3 1 | 3 2 | 14 | | 0.275382 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.030208 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.035653 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.027090 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.018333 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.031403 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016393 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.018786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199359
Printed all double excitations greater than 0.015994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9718 %
Double Excitation Contribution (+/-): 0.0027 % / 1.0255 %
||T1||/||T2|| : 9.8110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | -0.596553 |
| 3 1 | 2 2 | 13 | | 0.740517 |
| 3 1 | 3 2 | 14 | | 0.219786 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033641 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.039714 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.027482 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.028447 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.032568 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.036262 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.026055 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.028642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2254 %
Double Excitation Contribution (+/-): 0.0027 % / 0.7718 %
||T1||/||T2|| : 11.3182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | -0.335581 |
| 3 1 | 3 2 | 14 | | 0.920645 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.017785 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.021988 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.019984 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.018109 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.037217 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.037669 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029350 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.032390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.199224
Printed all double excitations greater than 0.017602
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.262
Start vector guessed from diagonal
... selected element no.263
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3314661724 9.0196533711
2 0.6593776607 17.9425788646
3 0.7447725804 20.2662928355
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.696715884746063
@@ 4 2 -7.368804396501845
@@ 4 3 -7.283409476750035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2012 %
Double Excitation Contribution : 4.7988 %
||T1||/||T2|| : 4.4540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.972892 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.096606 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.100488 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.093412 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.046425 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.081192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.195142
Printed all double excitations greater than 0.043812
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 : 0.0837 %
Double Excitation Contribution : 99.9163 %
||T1||/||T2|| : 0.0289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.028708 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.005785
Printed all double excitations greater than 0.199916
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0856 %
Double Excitation Contribution : 95.9144 %
||T1||/||T2|| : 0.2064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.050172 |
| 4 1 | 2 2 | 6 | | 0.149831 |
| 4 1 | 3 2 | 7 | | 0.126050 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.690925 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.690915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.040426
Printed all double excitations greater than 0.195872
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3323970168 9.0449829335
2 0.6590824937 17.9345469621
3 0.7452926214 20.2804438707
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.695785040426571
@@ 4 2 -7.369099563497466
@@ 4 3 -7.282889435759115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1559 %
Double Excitation Contribution (+/-): 0.0024 % / 0.8417 %
||T1||/||T2|| : 10.8384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.992241 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.041159 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.045627 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.037971 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.023709 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.040952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199154
Printed all double excitations greater than 0.018375
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 2 2 | 12 12 | (-) 254 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4557 %
Double Excitation Contribution (+/-): 0.0001 % / 97.5443 %
||T1||/||T2|| : 0.1587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.128609 |
| 4 1 | 3 2 | 7 | | 0.089427 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.698310 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.698293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.031341
Printed all double excitations greater than 0.197529
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster RSTAR energy : -8.0281820571950924
Iter. 1: Coupled cluster CCSD energy : -8.0355930000608424
Iter. 2: Coupled cluster CCSD energy : -8.0387632802835061
Iter. 3: Coupled cluster CCSD energy : -8.0388284167463802
Iter. 4: Coupled cluster CCSD energy : -8.0388455116969020
Iter. 5: Coupled cluster CCSD energy : -8.0388642564536923
Iter. 6: Coupled cluster CCSD energy : -8.0388703407474829
Iter. 7: Coupled cluster CCSD energy : -8.0388704873297243
Iter. 8: Coupled cluster CCSD energy : -8.0388707481591588
Iter. 9: Coupled cluster CCSD energy : -8.0388706465596584
Iter. 10: Coupled cluster CCSD energy : -8.0388705991971392
Iter. 11: Coupled cluster CCSD energy : -8.0388705896489547
CCSD energy converged to within 0.10D-07 is -8.038870589649
Final 2-norm of the CC vector function: 8.22893856D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9859702029
Total RSTAR energy: -8.0281820572
Total CCSD energy: -8.0388705896
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1576
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1272397190 3.4623688796
2 0.2283474322 6.2136497115
3 0.2459212689 6.6918581338
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.911630870682738
@@ 1 2 -7.810523157428891
@@ 1 3 -7.792949320733887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2316 %
Double Excitation Contribution : 9.7684 %
||T1||/||T2|| : 3.0393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.884095 |
| 1 1 | 2 2 | 24 | | -0.216125 |
| 1 1 | 3 2 | 25 | | 0.246339 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.113210 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.156151 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.133269 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.078722 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.136979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.189981
Printed all double excitations greater than 0.062509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5479 %
Double Excitation Contribution : 8.4521 %
||T1||/||T2|| : 3.2911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.809415 |
| 1 1 | 3 2 | 25 | | 0.496963 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.084351 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.118216 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.098822 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090824 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.079277 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.114434 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.074337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.191361
Printed all double excitations greater than 0.058145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4346 %
Double Excitation Contribution : 8.5654 %
||T1||/||T2|| : 3.2672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.342536 |
| 1 1 | 2 2 | 24 | | -0.436913 |
| 1 1 | 3 2 | 25 | | 0.761053 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.110326 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.063498 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.101380 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.074661 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.070963 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.101766 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.067463 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.120746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.191243
Printed all double excitations greater than 0.058533
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3108
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1131733788 3.0796042922
2 0.2072536006 5.6396573549
3 0.2424405907 6.5971440606
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.925697210872344
@@ 1 2 -7.831616989047334
@@ 1 3 -7.796429998988529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6506 %
Double Excitation Contribution (+/-): 0.0064 % / 1.3430 %
||T1||/||T2|| : 8.5504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.874328 |
| 1 1 | 2 2 | 24 | | -0.341699 |
| 1 1 | 4 2 | 26 | | 0.224233 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.041433 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.047132 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.031894 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.063361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198646
Printed all double excitations greater than 0.023232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3756 %
Double Excitation Contribution (+/-): 0.0019 % / 1.6225 %
||T1||/||T2|| : 7.7822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.229344 |
| 1 1 | 2 2 | 24 | | 0.766488 |
| 1 1 | 3 2 | 25 | | 0.508749 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.063135 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.033629 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.026709 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.031551 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.049155 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.028337 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.036031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.198369
Printed all double excitations greater than 0.025490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8138 %
Double Excitation Contribution (+/-): 0.0033 % / 2.1829 %
||T1||/||T2|| : 6.6889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.385367 |
| 1 1 | 2 2 | 24 | | -0.307514 |
| 1 1 | 3 2 | 25 | | 0.749794 |
| 1 1 | 4 2 | 26 | | 0.368646 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.050894 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.039539 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.045628 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.035573 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.056842 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.052091 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.032412 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.056931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.197802
Printed all double excitations greater than 0.029572
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1637754555 4.4565568437
2 0.2504457426 6.8149753245
3 0.3277028711 8.9172487328
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.875095134150930
@@ 2 2 -7.788424847091046
@@ 2 3 -7.711167718526015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8682 %
Double Excitation Contribution : 10.1318 %
||T1||/||T2|| : 2.9782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.807179 |
| 2 1 | 2 2 | 13 | | 0.467964 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.108443 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.122396 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.113978 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.073470 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.128340 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.069623 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.071689 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.078901 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.077515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.189598
Printed all double excitations greater than 0.063661
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7338 %
Double Excitation Contribution : 9.2662 %
||T1||/||T2|| : 3.1292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | -0.498251 |
| 2 1 | 2 2 | 13 | | 0.787299 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076888 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074474 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.103727 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.113512 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.114890 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.068100 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.126154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.190509
Printed all double excitations greater than 0.060881
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6520 %
Double Excitation Contribution : 9.3480 %
||T1||/||T2|| : 3.1141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.935166 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.108470 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.136763 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.123468 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.098301 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.145390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.190423
Printed all double excitations greater than 0.061149
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1514886220 4.1222150957
2 0.2457649226 6.6876037348
3 0.3059870922 8.3263323285
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.887381967684702
@@ 2 2 -7.793105667026733
@@ 2 3 -7.732883497471488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0874 %
Double Excitation Contribution (+/-): 0.0054 % / 1.9073 %
||T1||/||T2|| : 7.1613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.782726 |
| 2 1 | 2 2 | 13 | | 0.530604 |
| 2 1 | 3 2 | 14 | | 0.261653 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.045672 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.053406 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.047679 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.032411 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.057658 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028860 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032338 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.032141 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.036842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198078
Printed all double excitations greater than 0.027660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7533 %
Double Excitation Contribution (+/-): 0.0039 % / 2.2428 %
||T1||/||T2|| : 6.5961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | -0.591567 |
| 2 1 | 2 2 | 13 | | 0.741144 |
| 2 1 | 3 2 | 14 | | 0.199267 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037944 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046189 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038286 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.048498 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.045008 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.051928 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.045590 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.030495 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.053600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197741
Printed all double excitations greater than 0.029978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9835 %
Double Excitation Contribution (+/-): 0.0035 % / 2.0130 %
||T1||/||T2|| : 6.9707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | -0.300691 |
| 2 1 | 3 2 | 14 | | 0.926550 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.030765 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.057239 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.060108 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.051331 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.030058 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.060649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197973
Printed all double excitations greater than 0.028401
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1637754555 4.4565568437
2 0.2504457426 6.8149753245
3 0.3277028711 8.9172487328
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.875095134150931
@@ 3 2 -7.788424847091046
@@ 3 3 -7.711167718526014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8682 %
Double Excitation Contribution : 10.1318 %
||T1||/||T2|| : 2.9782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.807179 |
| 3 1 | 2 2 | 13 | | 0.467964 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.108443 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.122396 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.113978 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.073470 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.128340 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.069623 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.071689 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.078901 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.077515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.189598
Printed all double excitations greater than 0.063661
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7338 %
Double Excitation Contribution : 9.2662 %
||T1||/||T2|| : 3.1292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | -0.498251 |
| 3 1 | 2 2 | 13 | | 0.787299 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076888 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074474 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.103727 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.113512 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.114890 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.068100 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.126154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.190509
Printed all double excitations greater than 0.060881
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6520 %
Double Excitation Contribution : 9.3480 %
||T1||/||T2|| : 3.1141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.935166 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.108470 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.136763 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.123468 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.098301 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.145390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.190423
Printed all double excitations greater than 0.061149
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1514886220 4.1222150957
2 0.2457649226 6.6876037348
3 0.3059870922 8.3263323285
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.887381967684704
@@ 3 2 -7.793105667026733
@@ 3 3 -7.732883497471489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0874 %
Double Excitation Contribution (+/-): 0.0054 % / 1.9073 %
||T1||/||T2|| : 7.1613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.782726 |
| 3 1 | 2 2 | 13 | | 0.530604 |
| 3 1 | 3 2 | 14 | | 0.261653 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.045672 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.053406 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.047679 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.032411 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.057658 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028860 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032338 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.032141 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.036842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198078
Printed all double excitations greater than 0.027660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7533 %
Double Excitation Contribution (+/-): 0.0039 % / 2.2428 %
||T1||/||T2|| : 6.5961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | -0.591567 |
| 3 1 | 2 2 | 13 | | 0.741144 |
| 3 1 | 3 2 | 14 | | 0.199267 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037944 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046189 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038286 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.048498 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.045008 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.051928 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.045590 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.030495 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.053600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197741
Printed all double excitations greater than 0.029978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9835 %
Double Excitation Contribution (+/-): 0.0035 % / 2.0130 %
||T1||/||T2|| : 6.9707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | -0.300691 |
| 3 1 | 3 2 | 14 | | 0.926550 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.030765 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.057239 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.060108 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.051331 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.030058 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.060649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197973
Printed all double excitations greater than 0.028401
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3236462952 8.8068636878
2 0.5612677541 15.2728725026
3 0.6791368265 18.4802531167
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.715224294414012
@@ 4 2 -7.477602835509096
@@ 4 3 -7.359733763159701
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 : 90.3456 %
Double Excitation Contribution : 9.6544 %
||T1||/||T2|| : 3.0591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.947466 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.120844 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.137844 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.129072 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.083443 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.146833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.190101
Printed all double excitations greater than 0.062143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0155 %
Double Excitation Contribution : 98.9845 %
||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 2 | 5 | | -0.022192 |
| 4 1 | 3 2 | 7 | | -0.097897 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.424214 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.371755 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.303808 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.371754 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.268427 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.236247 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.303807 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.236247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9136
Printed all single excitations greater than 0.020155
Printed all double excitations greater than 0.198982
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7002 %
Double Excitation Contribution : 97.2998 %
||T1||/||T2|| : 0.1666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | -0.048346 |
| 4 1 | 3 2 | 7 | | -0.156127 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.527032 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.524086 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.315699 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.315703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8823
Printed all single excitations greater than 0.032864
Printed all double excitations greater than 0.197281
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3234879275 8.8025542837
2 0.5544564744 15.0875281534
3 0.6601976806 17.9648927402
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.715382662105157
@@ 4 2 -7.484414115218915
@@ 4 3 -7.378672909091027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6557 %
Double Excitation Contribution (+/-): 0.0032 % / 2.3412 %
||T1||/||T2|| : 6.4541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.984708 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.061750 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.070705 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.065327 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.042993 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.076099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.197642
Printed all double excitations greater than 0.030623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0064 % / 99.9936 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.428189 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.376262 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.318050 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.376262 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.279933 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.253513 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.318050 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.253513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
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 : 17.9649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5004 %
Double Excitation Contribution (+/-): 0.0039 % / 99.4957 %
||T1||/||T2|| : 0.0709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.049628 |
| 4 1 | 3 2 | 7 | | 0.048426 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.521023 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.372360 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.206887 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.521023 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.372360 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.206887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.014148
Printed all double excitations greater than 0.199499
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster RSTAR energy : -8.0388705896489547
Iter. 1: Coupled cluster CC3 energy : -8.0389343816755350
Iter. 2: Coupled cluster CC3 energy : -8.0389467014040132
Iter. 3: Coupled cluster CC3 energy : -8.0389528249991500
Iter. 4: Coupled cluster CC3 energy : -8.0389544520996328
Iter. 5: Coupled cluster CC3 energy : -8.0389543419028602
Iter. 6: Coupled cluster CC3 energy : -8.0389542080001739
Iter. 7: Coupled cluster CC3 energy : -8.0389542333396857
Iter. 8: Coupled cluster CC3 energy : -8.0389542528174651
Iter. 9: Coupled cluster CC3 energy : -8.0389542545611121
CC3 energy converged to within 0.10D-07 is -8.038954254561
Final 2-norm of the CC vector function: 1.63250306D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9859702029
Total RSTAR energy: -8.0388705896
Total CC3 energy: -8.0389542546
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1576
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.245921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1269770896 3.4552223705
2 0.2283431637 6.2135335583
3 0.2458156240 6.6889833884
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.911977164978618
@@ 1 2 -7.810611090891360
@@ 1 3 -7.793138630601915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0836 %
Double Excitation Contribution : 9.9164 %
||T1||/||T2|| : 3.0140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.882977 |
| 1 1 | 2 2 | 24 | | -0.216558 |
| 1 1 | 3 2 | 25 | | 0.246799 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.114307 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.157476 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.134287 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.079305 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.137509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.189825
Printed all double excitations greater than 0.062981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4907 %
Double Excitation Contribution : 8.5093 %
||T1||/||T2|| : 3.2790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.809138 |
| 1 1 | 3 2 | 25 | | 0.496795 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.084966 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.118785 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.098900 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091256 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.079547 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.114690 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.074509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.191302
Printed all double excitations greater than 0.058341
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3360 %
Double Excitation Contribution : 8.6640 %
||T1||/||T2|| : 3.2469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.343781 |
| 1 1 | 2 2 | 24 | | -0.435555 |
| 1 1 | 3 2 | 25 | | 0.760600 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.111169 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.063849 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.102321 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.075169 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.071166 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.102548 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.067795 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.121244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.191140
Printed all double excitations greater than 0.058869
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= 0.245816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126977 3.455223
2 0.228343 6.213534
3 0.245816 6.688983
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 -7.793138627489780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0836 %
Double Excitation Contribution : 9.9164 %
||T1||/||T2|| : 3.0140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.882977 |
| 1 1 | 2 2 | 24 | | -0.216558 |
| 1 1 | 3 2 | 25 | | 0.246799 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.114307 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.157476 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.134287 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.079305 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.137509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.189825
Printed all double excitations greater than 0.062981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4907 %
Double Excitation Contribution : 8.5093 %
||T1||/||T2|| : 3.2790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.809138 |
| 1 1 | 3 2 | 25 | | 0.496795 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.084966 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.118785 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.098900 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091256 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.079547 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.114690 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.074509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.191302
Printed all double excitations greater than 0.058341
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3360 %
Double Excitation Contribution : 8.6640 %
||T1||/||T2|| : 3.2469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.343781 |
| 1 1 | 2 2 | 24 | | -0.435555 |
| 1 1 | 3 2 | 25 | | 0.760600 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.111169 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.063849 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.102321 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.075169 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.071166 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.102548 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.067795 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.121244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.191140
Printed all double excitations greater than 0.058869
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= 0.228343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126978 3.455248
2 0.228343 6.213536
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 -7.810610987423482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0836 %
Double Excitation Contribution : 9.9164 %
||T1||/||T2|| : 3.0140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.882977 |
| 1 1 | 2 2 | 24 | | -0.216557 |
| 1 1 | 3 2 | 25 | | 0.246799 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.114307 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.157476 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.134287 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.079305 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.137509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.189825
Printed all double excitations greater than 0.062981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4907 %
Double Excitation Contribution : 8.5093 %
||T1||/||T2|| : 3.2790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.809138 |
| 1 1 | 3 2 | 25 | | 0.496794 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.084966 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.118785 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.098900 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091256 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.079547 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.114690 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.074509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.191302
Printed all double excitations greater than 0.058341
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.126978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126983 3.455392
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.911970914932867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0836 %
Double Excitation Contribution : 9.9164 %
||T1||/||T2|| : 3.0140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.882977 |
| 1 1 | 2 2 | 24 | | -0.216557 |
| 1 1 | 3 2 | 25 | | 0.246799 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.114307 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.157476 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.134287 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.079305 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.137509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.189825
Printed all double excitations greater than 0.062981
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3108
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.242441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1131298062 3.0784186225
2 0.2072728643 5.6401815466
3 0.2423981390 6.5959888930
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.925824448345319
@@ 1 2 -7.831681390267993
@@ 1 3 -7.796556115528525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6337 %
Double Excitation Contribution (+/-): 0.0068 % / 1.3596 %
||T1||/||T2|| : 8.4964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.874264 |
| 1 1 | 2 2 | 24 | | -0.341511 |
| 1 1 | 4 2 | 26 | | 0.223838 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.041702 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.047500 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.032010 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.063665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198629
Printed all double excitations greater than 0.023378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3592 %
Double Excitation Contribution (+/-): 0.0020 % / 1.6388 %
||T1||/||T2|| : 7.7424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.228229 |
| 1 1 | 2 2 | 24 | | 0.766428 |
| 1 1 | 3 2 | 25 | | 0.509035 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.063568 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.033908 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.026884 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.031665 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.049245 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.028559 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.036199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.198352
Printed all double excitations greater than 0.025619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7888 %
Double Excitation Contribution (+/-): 0.0035 % / 2.2077 %
||T1||/||T2|| : 6.6502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.385854 |
| 1 1 | 2 2 | 24 | | -0.308306 |
| 1 1 | 3 2 | 25 | | 0.749835 |
| 1 1 | 4 2 | 26 | | 0.367237 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.051271 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.040084 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.045835 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.035677 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.057217 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.052390 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.032602 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.057172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197776
Printed all double excitations greater than 0.029740
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= 0.242398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113130 3.078419
2 0.207273 5.640182
3 0.242398 6.595989
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 -7.796556116164311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6337 %
Double Excitation Contribution (+/-): 0.0068 % / 1.3596 %
||T1||/||T2|| : 8.4964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.874264 |
| 1 1 | 2 2 | 24 | | -0.341511 |
| 1 1 | 4 2 | 26 | | 0.223838 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.041702 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.047500 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.032010 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.063665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198629
Printed all double excitations greater than 0.023378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3592 %
Double Excitation Contribution (+/-): 0.0020 % / 1.6388 %
||T1||/||T2|| : 7.7424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.228229 |
| 1 1 | 2 2 | 24 | | 0.766428 |
| 1 1 | 3 2 | 25 | | 0.509035 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.063568 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.033908 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.026884 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.031665 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.049245 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.028559 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.036199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.198352
Printed all double excitations greater than 0.025619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7888 %
Double Excitation Contribution (+/-): 0.0035 % / 2.2077 %
||T1||/||T2|| : 6.6502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.385854 |
| 1 1 | 2 2 | 24 | | -0.308306 |
| 1 1 | 3 2 | 25 | | 0.749835 |
| 1 1 | 4 2 | 26 | | 0.367237 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.051271 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.040084 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.045835 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.035677 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.057217 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.052390 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.032602 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.057172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197776
Printed all double excitations greater than 0.029740
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= 0.207273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113129 3.078407
2 0.207272 5.640168
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.831681903069776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6337 %
Double Excitation Contribution (+/-): 0.0068 % / 1.3596 %
||T1||/||T2|| : 8.4964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.874264 |
| 1 1 | 2 2 | 24 | | -0.341511 |
| 1 1 | 4 2 | 26 | | 0.223838 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.041702 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.047500 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.032010 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.063665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198629
Printed all double excitations greater than 0.023378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3592 %
Double Excitation Contribution (+/-): 0.0020 % / 1.6388 %
||T1||/||T2|| : 7.7424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.228228 |
| 1 1 | 2 2 | 24 | | 0.766429 |
| 1 1 | 3 2 | 25 | | 0.509035 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.063568 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.033908 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.026884 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.031665 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.049245 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.028559 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.036199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.198352
Printed all double excitations greater than 0.025619
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.113129
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113128 3.078375
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.925826042875446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6337 %
Double Excitation Contribution (+/-): 0.0068 % / 1.3596 %
||T1||/||T2|| : 8.4964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.874264 |
| 1 1 | 2 2 | 24 | | -0.341511 |
| 1 1 | 4 2 | 26 | | 0.223838 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.041702 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.047500 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.032010 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.063665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198629
Printed all double excitations greater than 0.023378
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.327703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1636473364 4.4530705466
2 0.2503566664 6.8125514386
3 0.3276773491 8.9165542436
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.875306918127650
@@ 2 2 -7.788597588175088
@@ 2 3 -7.711276905447704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7614 %
Double Excitation Contribution : 10.2386 %
||T1||/||T2|| : 2.9609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.806136 |
| 2 1 | 2 2 | 13 | | 0.468536 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.109312 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.123003 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.114545 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.073724 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.128639 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.070424 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.072328 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.079549 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.077983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.189485
Printed all double excitations greater than 0.063996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6415 %
Double Excitation Contribution : 9.3585 %
||T1||/||T2|| : 3.1121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | -0.499147 |
| 2 1 | 2 2 | 13 | | 0.786111 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.077333 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074768 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.104636 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.114108 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.115515 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.068369 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.126497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.190412
Printed all double excitations greater than 0.061183
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5728 %
Double Excitation Contribution : 9.4272 %
||T1||/||T2|| : 3.0996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.934810 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.109383 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.137476 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.124086 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.098664 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.145787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.190340
Printed all double excitations greater than 0.061407
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= 0.327677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163647 4.453071
2 0.250357 6.812551
3 0.327677 8.916554
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 -7.711276904989453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7614 %
Double Excitation Contribution : 10.2386 %
||T1||/||T2|| : 2.9609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.806136 |
| 2 1 | 2 2 | 13 | | 0.468536 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.109312 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.123003 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.114545 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.073724 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.128639 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.070424 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.072328 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.079549 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.077983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.189485
Printed all double excitations greater than 0.063996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6415 %
Double Excitation Contribution : 9.3585 %
||T1||/||T2|| : 3.1121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | -0.499147 |
| 2 1 | 2 2 | 13 | | 0.786111 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.077333 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074768 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.104636 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.114108 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.115515 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.068369 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.126497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.190412
Printed all double excitations greater than 0.061183
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5728 %
Double Excitation Contribution : 9.4272 %
||T1||/||T2|| : 3.0996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.934810 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.109383 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.137476 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.124086 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.098664 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.145787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.190340
Printed all double excitations greater than 0.061407
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= 0.250357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163650 4.453152
2 0.250359 6.812614
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.788595274969403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7614 %
Double Excitation Contribution : 10.2386 %
||T1||/||T2|| : 2.9609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.806146 |
| 2 1 | 2 2 | 13 | | 0.468521 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.109314 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.123004 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.114546 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.073725 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.128641 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.070422 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.072326 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.079546 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.077981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.189485
Printed all double excitations greater than 0.063996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6415 %
Double Excitation Contribution : 9.3585 %
||T1||/||T2|| : 3.1121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | -0.499132 |
| 2 1 | 2 2 | 13 | | 0.786120 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.077331 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074765 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.104637 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.114109 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.115517 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.068369 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.126499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.190412
Printed all double excitations greater than 0.061183
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.163650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163654 4.453241
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.875300667311273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7614 %
Double Excitation Contribution : 10.2386 %
||T1||/||T2|| : 2.9609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.806146 |
| 2 1 | 2 2 | 13 | | 0.468521 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.109314 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.123004 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.114546 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.073725 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.128641 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.070422 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.072326 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.079546 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.077981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.189485
Printed all double excitations greater than 0.063996
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.305987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1514257065 4.1205030789
2 0.2457210786 6.6864106773
3 0.3059609902 8.3256220576
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.887528548059053
@@ 2 2 -7.793233175996262
@@ 2 3 -7.732993264362114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0651 %
Double Excitation Contribution (+/-): 0.0056 % / 1.9292 %
||T1||/||T2|| : 7.1192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.782311 |
| 2 1 | 2 2 | 13 | | 0.531006 |
| 2 1 | 3 2 | 14 | | 0.261466 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.046082 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.053719 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.047957 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.032546 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.057829 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029208 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032632 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.032417 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198056
Printed all double excitations greater than 0.027820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7299 %
Double Excitation Contribution (+/-): 0.0042 % / 2.2659 %
||T1||/||T2|| : 6.5614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | -0.592012 |
| 2 1 | 2 2 | 13 | | 0.740741 |
| 2 1 | 3 2 | 14 | | 0.198626 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038264 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046440 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038487 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.048650 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.045428 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.052260 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.045880 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.030644 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.053792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197717
Printed all double excitations greater than 0.030134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9606 %
Double Excitation Contribution (+/-): 0.0037 % / 2.0357 %
||T1||/||T2|| : 6.9307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | -0.299799 |
| 2 1 | 3 2 | 14 | | 0.926717 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.030893 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.057729 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.060455 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.051613 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.030204 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.060846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197950
Printed all double excitations greater than 0.028561
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= 0.305961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151426 4.120503
2 0.245721 6.686411
3 0.305961 8.325622
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 -7.732993264780792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0651 %
Double Excitation Contribution (+/-): 0.0056 % / 1.9292 %
||T1||/||T2|| : 7.1192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.782311 |
| 2 1 | 2 2 | 13 | | 0.531006 |
| 2 1 | 3 2 | 14 | | 0.261466 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.046082 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.053719 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.047957 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.032546 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.057829 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029208 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032632 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.032417 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198056
Printed all double excitations greater than 0.027820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7299 %
Double Excitation Contribution (+/-): 0.0042 % / 2.2659 %
||T1||/||T2|| : 6.5614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | -0.592012 |
| 2 1 | 2 2 | 13 | | 0.740741 |
| 2 1 | 3 2 | 14 | | 0.198626 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038264 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046440 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038487 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.048650 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.045428 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.052260 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.045880 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.030644 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.053792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197717
Printed all double excitations greater than 0.030134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9606 %
Double Excitation Contribution (+/-): 0.0037 % / 2.0357 %
||T1||/||T2|| : 6.9307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | -0.299799 |
| 2 1 | 3 2 | 14 | | 0.926717 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.030893 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.057729 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.060455 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.051613 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.030204 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.060846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197950
Printed all double excitations greater than 0.028561
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= 0.245721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151425 4.120489
2 0.245720 6.686389
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.793233957615272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0651 %
Double Excitation Contribution (+/-): 0.0056 % / 1.9293 %
||T1||/||T2|| : 7.1192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.782314 |
| 2 1 | 2 2 | 13 | | 0.531002 |
| 2 1 | 3 2 | 14 | | 0.261465 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.046082 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.053719 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.047957 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.032546 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.057829 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029208 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032632 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.032417 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198056
Printed all double excitations greater than 0.027820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7299 %
Double Excitation Contribution (+/-): 0.0042 % / 2.2659 %
||T1||/||T2|| : 6.5614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | -0.592007 |
| 2 1 | 2 2 | 13 | | 0.740744 |
| 2 1 | 3 2 | 14 | | 0.198628 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038264 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046439 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038486 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.048650 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.045429 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.052260 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.045880 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.030645 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.053792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197717
Printed all double excitations greater than 0.030134
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.151425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151424 4.120469
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.887529804016717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0651 %
Double Excitation Contribution (+/-): 0.0056 % / 1.9293 %
||T1||/||T2|| : 7.1192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.782314 |
| 2 1 | 2 2 | 13 | | 0.531002 |
| 2 1 | 3 2 | 14 | | 0.261465 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.046082 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.053719 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.047957 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.032546 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.057829 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029208 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032632 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.032417 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198056
Printed all double excitations greater than 0.027820
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.327703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1636473364 4.4530705466
2 0.2503566664 6.8125514386
3 0.3276773491 8.9165542436
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.875306918127650
@@ 3 2 -7.788597588175088
@@ 3 3 -7.711276905447705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7614 %
Double Excitation Contribution : 10.2386 %
||T1||/||T2|| : 2.9609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.806136 |
| 3 1 | 2 2 | 13 | | 0.468536 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.109312 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.123003 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.114545 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.073724 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.128639 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.070424 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.072328 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.079549 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.077983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.189485
Printed all double excitations greater than 0.063996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6415 %
Double Excitation Contribution : 9.3585 %
||T1||/||T2|| : 3.1121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | -0.499147 |
| 3 1 | 2 2 | 13 | | 0.786111 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.077333 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074768 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.104636 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.114108 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.115515 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.068369 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.126497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.190412
Printed all double excitations greater than 0.061183
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5728 %
Double Excitation Contribution : 9.4272 %
||T1||/||T2|| : 3.0996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.934810 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.109383 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.137476 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.124086 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.098664 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.145787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.190340
Printed all double excitations greater than 0.061407
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= 0.327677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163647 4.453071
2 0.250357 6.812551
3 0.327677 8.916554
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 -7.711276904989453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7614 %
Double Excitation Contribution : 10.2386 %
||T1||/||T2|| : 2.9609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.806136 |
| 3 1 | 2 2 | 13 | | 0.468536 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.109312 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.123003 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.114545 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.073724 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.128639 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.070424 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.072328 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.079549 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.077983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.189485
Printed all double excitations greater than 0.063996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6415 %
Double Excitation Contribution : 9.3585 %
||T1||/||T2|| : 3.1121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | -0.499147 |
| 3 1 | 2 2 | 13 | | 0.786111 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.077333 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074768 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.104636 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.114108 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.115515 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.068369 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.126497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.190412
Printed all double excitations greater than 0.061183
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5728 %
Double Excitation Contribution : 9.4272 %
||T1||/||T2|| : 3.0996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.934810 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.109383 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.137476 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.124086 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.098664 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.145787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.190340
Printed all double excitations greater than 0.061407
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= 0.250357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163650 4.453152
2 0.250359 6.812614
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.788595274969404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7614 %
Double Excitation Contribution : 10.2386 %
||T1||/||T2|| : 2.9609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.806146 |
| 3 1 | 2 2 | 13 | | 0.468521 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.109314 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.123004 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.114546 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.073725 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.128641 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.070422 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.072326 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.079546 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.077981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.189485
Printed all double excitations greater than 0.063996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6415 %
Double Excitation Contribution : 9.3585 %
||T1||/||T2|| : 3.1121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | -0.499132 |
| 3 1 | 2 2 | 13 | | 0.786120 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.077331 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074765 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.104637 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.114109 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.115517 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.068369 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.126499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.190412
Printed all double excitations greater than 0.061183
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.163650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163654 4.453241
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.875300667311274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7614 %
Double Excitation Contribution : 10.2386 %
||T1||/||T2|| : 2.9609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.806146 |
| 3 1 | 2 2 | 13 | | 0.468521 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.109314 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.123004 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.114546 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.073725 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.128641 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.070422 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.072326 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.079546 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.077981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.189485
Printed all double excitations greater than 0.063996
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.305987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1514257065 4.1205030789
2 0.2457210786 6.6864106773
3 0.3059609902 8.3256220576
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.887528548059053
@@ 3 2 -7.793233175996263
@@ 3 3 -7.732993264362115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0651 %
Double Excitation Contribution (+/-): 0.0056 % / 1.9292 %
||T1||/||T2|| : 7.1192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.782311 |
| 3 1 | 2 2 | 13 | | 0.531006 |
| 3 1 | 3 2 | 14 | | 0.261466 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.046082 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.053719 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.047957 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.032546 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.057829 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029208 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032632 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.032417 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198056
Printed all double excitations greater than 0.027820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7299 %
Double Excitation Contribution (+/-): 0.0042 % / 2.2659 %
||T1||/||T2|| : 6.5614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | -0.592012 |
| 3 1 | 2 2 | 13 | | 0.740741 |
| 3 1 | 3 2 | 14 | | 0.198626 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038264 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046440 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038487 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.048650 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.045428 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.052260 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.045880 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.030644 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.053792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197717
Printed all double excitations greater than 0.030134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9606 %
Double Excitation Contribution (+/-): 0.0037 % / 2.0357 %
||T1||/||T2|| : 6.9307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | -0.299799 |
| 3 1 | 3 2 | 14 | | 0.926717 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.030893 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.057729 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.060455 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.051613 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.030204 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.060846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197950
Printed all double excitations greater than 0.028561
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= 0.305961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151426 4.120503
2 0.245721 6.686411
3 0.305961 8.325622
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 -7.732993264780792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0651 %
Double Excitation Contribution (+/-): 0.0056 % / 1.9292 %
||T1||/||T2|| : 7.1192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.782311 |
| 3 1 | 2 2 | 13 | | 0.531006 |
| 3 1 | 3 2 | 14 | | 0.261466 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.046082 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.053719 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.047957 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.032546 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.057829 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029208 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032632 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.032417 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198056
Printed all double excitations greater than 0.027820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7299 %
Double Excitation Contribution (+/-): 0.0042 % / 2.2659 %
||T1||/||T2|| : 6.5614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | -0.592012 |
| 3 1 | 2 2 | 13 | | 0.740741 |
| 3 1 | 3 2 | 14 | | 0.198626 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038264 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046440 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038487 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.048650 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.045428 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.052260 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.045880 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.030644 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.053792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197717
Printed all double excitations greater than 0.030134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9606 %
Double Excitation Contribution (+/-): 0.0037 % / 2.0357 %
||T1||/||T2|| : 6.9307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | -0.299799 |
| 3 1 | 3 2 | 14 | | 0.926717 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.030893 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.057729 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.060455 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.051613 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.030204 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.060846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197950
Printed all double excitations greater than 0.028561
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= 0.245721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151425 4.120489
2 0.245720 6.686389
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.793233957615272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0651 %
Double Excitation Contribution (+/-): 0.0056 % / 1.9293 %
||T1||/||T2|| : 7.1192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.782314 |
| 3 1 | 2 2 | 13 | | 0.531002 |
| 3 1 | 3 2 | 14 | | 0.261465 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.046082 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.053719 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.047957 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.032546 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.057829 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029208 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032632 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.032417 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198056
Printed all double excitations greater than 0.027820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7299 %
Double Excitation Contribution (+/-): 0.0042 % / 2.2659 %
||T1||/||T2|| : 6.5614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | -0.592007 |
| 3 1 | 2 2 | 13 | | 0.740744 |
| 3 1 | 3 2 | 14 | | 0.198628 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038264 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046439 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038486 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.048650 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.045429 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.052260 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.045880 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.030645 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.053792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197717
Printed all double excitations greater than 0.030134
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.151425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151424 4.120469
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.887529804016718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0651 %
Double Excitation Contribution (+/-): 0.0056 % / 1.9293 %
||T1||/||T2|| : 7.1192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.782314 |
| 3 1 | 2 2 | 13 | | 0.531002 |
| 3 1 | 3 2 | 14 | | 0.261465 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.046082 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.053719 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.047957 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.032546 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.057829 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029208 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032632 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.032417 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198056
Printed all double excitations greater than 0.027820
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.679137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3235957676 8.8054887597
2 0.5585208258 15.1981247809
3 0.6764933431 18.4083202736
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.715358487003328
@@ 4 2 -7.480433428731030
@@ 4 3 -7.362460911495913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2536 %
Double Excitation Contribution : 9.7464 %
||T1||/||T2|| : 3.0431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.946975 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.121853 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.138604 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.129709 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.083794 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.147263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.190004
Printed all double excitations greater than 0.062438
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9863 %
Double Excitation Contribution : 99.0137 %
||T1||/||T2|| : 0.0998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.022441 |
| 4 1 | 3 2 | 7 | | -0.096336 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.424829 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.373164 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.302037 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.373164 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.269958 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.235722 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.302037 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.235722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9139
Printed all single excitations greater than 0.019862
Printed all double excitations greater than 0.199011
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5526 %
Double Excitation Contribution : 97.4474 %
||T1||/||T2|| : 0.1618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | -0.047134 |
| 4 1 | 3 2 | 7 | | -0.151764 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.527575 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.527431 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.314401 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.314406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8829
Printed all single excitations greater than 0.031954
Printed all double excitations greater than 0.197431
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= 0.676493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323596 8.805491
2 0.558523 15.198176
3 0.676495 18.408370
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.362459091564587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2536 %
Double Excitation Contribution : 9.7464 %
||T1||/||T2|| : 3.0431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.946975 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.121853 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.138604 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.129709 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.083794 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.147263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.190004
Printed all double excitations greater than 0.062438
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9863 %
Double Excitation Contribution : 99.0137 %
||T1||/||T2|| : 0.0998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.022441 |
| 4 1 | 3 2 | 7 | | -0.096336 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.424828 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.373164 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.302037 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.373164 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.269958 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.235722 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.302037 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.235722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9139
Printed all single excitations greater than 0.019862
Printed all double excitations greater than 0.199011
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5526 %
Double Excitation Contribution : 97.4474 %
||T1||/||T2|| : 0.1618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | -0.047134 |
| 4 1 | 3 2 | 7 | | -0.151764 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.527576 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.527431 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.314401 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.314406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8829
Printed all single excitations greater than 0.031954
Printed all double excitations greater than 0.197431
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= 0.558523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323599 8.805572
2 0.558604 15.200392
Converged root to diff. -0.000081 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.480350103131387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2536 %
Double Excitation Contribution : 9.7464 %
||T1||/||T2|| : 3.0431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.946976 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.121855 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.138605 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.129710 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.083794 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.147263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.190004
Printed all double excitations greater than 0.062438
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9866 %
Double Excitation Contribution : 99.0134 %
||T1||/||T2|| : 0.0998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.022429 |
| 4 1 | 3 2 | 7 | | -0.096354 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.424815 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.373145 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.302063 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.373144 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.269948 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.235728 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.302062 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.235728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9139
Printed all single excitations greater than 0.019865
Printed all double excitations greater than 0.199011
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.323599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323605 8.805729
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.715349654560852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2597 %
Double Excitation Contribution : 9.7403 %
||T1||/||T2|| : 3.0441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.947008 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.121783 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.138546 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.129671 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.083768 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.147242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.190010
Printed all double excitations greater than 0.062419
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.660198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3234665994 8.8019739166
2 0.5516218657 15.0103945251
3 0.6575089724 17.8917292708
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.715487655115736
@@ 4 2 -7.487332388901280
@@ 4 3 -7.381445282113115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6303 %
Double Excitation Contribution (+/-): 0.0034 % / 2.3663 %
||T1||/||T2|| : 6.4187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.984577 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.062349 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.071158 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.065730 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.043189 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.076359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.197616
Printed all double excitations greater than 0.030787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0063 % / 99.9937 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.428516 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.377654 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.316090 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.377654 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.281881 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.253036 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.316090 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.253036 |
+=============================================================================+
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 : 17.8917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4825 %
Double Excitation Contribution (+/-): 0.0039 % / 99.5136 %
||T1||/||T2|| : 0.0696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.049066 |
| 4 1 | 3 2 | 7 | | 0.047234 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.523440 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.368260 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.209525 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.523440 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.368260 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.209525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.013893
Printed all double excitations greater than 0.199517
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= 0.657509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323467 8.801972
2 0.551624 15.010448
3 0.657511 17.891780
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.381443404978053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6303 %
Double Excitation Contribution (+/-): 0.0034 % / 2.3663 %
||T1||/||T2|| : 6.4187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.984577 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.062349 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.071158 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.065730 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.043189 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.076359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.197616
Printed all double excitations greater than 0.030787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0063 % / 99.9937 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.428516 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.377654 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.316090 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.377654 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.281881 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.253036 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.316090 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.253036 |
+=============================================================================+
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 : 17.8918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4825 %
Double Excitation Contribution (+/-): 0.0039 % / 99.5136 %
||T1||/||T2|| : 0.0696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.049066 |
| 4 1 | 3 2 | 7 | | 0.047234 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.523440 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.368260 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.209525 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.523440 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.368260 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.209525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.013893
Printed all double excitations greater than 0.199517
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= 0.551624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323464 8.801912
2 0.551700 15.012507
Converged root to diff. -0.000076 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.487254748046393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6303 %
Double Excitation Contribution (+/-): 0.0034 % / 2.3663 %
||T1||/||T2|| : 6.4187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.984577 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.062349 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.071158 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.065730 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.043189 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.076359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.197616
Printed all double excitations greater than 0.030787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0063 % / 99.9937 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.428500 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.377635 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.316114 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.377635 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.281875 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.253049 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.316114 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.253049 |
+=============================================================================+
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= 0.323464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323460 8.801794
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.715494249925394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6303 %
Double Excitation Contribution (+/-): 0.0034 % / 2.3663 %
||T1||/||T2|| : 6.4187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.984577 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.062349 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.071158 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.065730 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.043189 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.076359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.197616
Printed all double excitations greater than 0.030787
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9859702029
Total MP2 energy: -8.0280204680
Total CC2 energy: -8.0281820572
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1360850 | 3.70306 | 29867.209 | 95.64 |
| ^1A1 | 2 | 0.2362030 | 6.42741 | 51840.570 | 96.40 |
| ^1A1 | 3 | 0.2519148 | 6.85495 | 55288.909 | 95.64 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1163419 | 3.16583 | 25534.106 | 99.47 |
| ^3A1 | 2 | 0.2102589 | 5.72144 | 46146.501 | 99.30 |
| ^3A1 | 3 | 0.2477319 | 6.74113 | 54370.864 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1723883 | 4.69093 | 37834.869 | 95.05 |
| ^1B1 | 2 | 0.2572354 | 6.99973 | 56456.654 | 95.37 |
| ^1B1 | 3 | 0.3366878 | 9.16174 | 73894.426 | 96.00 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1576748 | 4.29055 | 34605.617 | 99.36 |
| ^3B1 | 2 | 0.2514934 | 6.84348 | 55196.430 | 98.97 |
| ^3B1 | 3 | 0.3120211 | 8.49053 | 68480.716 | 99.23 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1723883 | 4.69093 | 37834.869 | 95.05 |
| ^1B2 | 2 | 0.2572354 | 6.99973 | 56456.654 | 95.37 |
| ^1B2 | 3 | 0.3366878 | 9.16174 | 73894.426 | 96.00 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1576748 | 4.29055 | 34605.617 | 99.36 |
| ^3B2 | 2 | 0.2514934 | 6.84348 | 55196.430 | 98.97 |
| ^3B2 | 3 | 0.3120211 | 8.49053 | 68480.716 | 99.23 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3314662 | 9.01965 | 72748.415 | 95.20 |
| ^1A2 | 2 | 0.6593777 | 17.94258 | 144716.668 | 0.08 |
| ^1A2 | 3 | 0.7447726 | 20.26629 | 163458.686 | 4.09 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3323970 | 9.04498 | 72952.712 | 99.16 |
| ^3A2 | 2 | 0.6590825 | 17.93455 | 144651.886 | 0.00 |
| ^3A2 | 3 | 0.7452926 | 20.28044 | 163572.822 | 2.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8920970377
2 ^1A1 -7.7919790362
3 ^1A1 -7.7762672491
1 ^3A1 -7.9118401079
2 ^3A1 -7.8179231270
3 ^3A1 -7.7804501710
1 ^1B1 -7.8557937072
2 ^1B1 -7.7709466120
3 ^1B1 -7.6914942745
1 ^3B1 -7.8705072633
2 ^3B1 -7.7766886157
3 ^3B1 -7.7161609528
1 ^1B2 -7.8557937072
2 ^1B2 -7.7709466120
3 ^1B2 -7.6914942745
1 ^3B2 -7.8705072633
2 ^3B2 -7.7766886157
3 ^3B2 -7.7161609528
1 ^1A2 -7.6967158847
2 ^1A2 -7.3688043965
3 ^1A2 -7.2834094768
1 ^3A2 -7.6957850404
2 ^3A2 -7.3690995635
3 ^3A2 -7.2828894358
Total SCF energy: -7.9859702029
Total RSTAR energy: -8.0281820572
Total CCSD energy: -8.0388705896
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1272397 | 3.46237 | 27925.890 | 90.23 |
| ^1A1 | 2 | 0.2283474 | 6.21365 | 50116.468 | 91.55 |
| ^1A1 | 3 | 0.2459213 | 6.69186 | 53973.479 | 91.43 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1131734 | 3.07960 | 24838.685 | 98.65 |
| ^3A1 | 2 | 0.2072536 | 5.63966 | 45486.907 | 98.38 |
| ^3A1 | 3 | 0.2424406 | 6.59714 | 53209.559 | 97.81 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1637755 | 4.45656 | 35944.557 | 89.87 |
| ^1B1 | 2 | 0.2504457 | 6.81498 | 54966.487 | 90.73 |
| ^1B1 | 3 | 0.3277029 | 8.91725 | 71922.466 | 90.65 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1514886 | 4.12222 | 33247.909 | 98.09 |
| ^3B1 | 2 | 0.2457649 | 6.68760 | 53939.165 | 97.75 |
| ^3B1 | 3 | 0.3059871 | 8.32633 | 67156.404 | 97.98 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1637755 | 4.45656 | 35944.557 | 89.87 |
| ^1B2 | 2 | 0.2504457 | 6.81498 | 54966.487 | 90.73 |
| ^1B2 | 3 | 0.3277029 | 8.91725 | 71922.466 | 90.65 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1514886 | 4.12222 | 33247.909 | 98.09 |
| ^3B2 | 2 | 0.2457649 | 6.68760 | 53939.165 | 97.75 |
| ^3B2 | 3 | 0.3059871 | 8.32633 | 67156.404 | 97.98 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3236463 | 8.80686 | 71032.151 | 90.35 |
| ^1A2 | 2 | 0.5612678 | 15.27287 | 123184.032 | 1.02 |
| ^1A2 | 3 | 0.6791368 | 18.48025 | 149053.303 | 2.70 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3234879 | 8.80255 | 70997.393 | 97.66 |
| ^3A2 | 2 | 0.5544565 | 15.08753 | 121689.129 | 0.00 |
| ^3A2 | 3 | 0.6601977 | 17.96489 | 144896.641 | 0.50 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.9116308707
2 ^1A1 -7.8105231574
3 ^1A1 -7.7929493207
1 ^3A1 -7.9256972109
2 ^3A1 -7.8316169890
3 ^3A1 -7.7964299990
1 ^1B1 -7.8750951342
2 ^1B1 -7.7884248471
3 ^1B1 -7.7111677185
1 ^3B1 -7.8873819677
2 ^3B1 -7.7931056670
3 ^3B1 -7.7328834975
1 ^1B2 -7.8750951342
2 ^1B2 -7.7884248471
3 ^1B2 -7.7111677185
1 ^3B2 -7.8873819677
2 ^3B2 -7.7931056670
3 ^3B2 -7.7328834975
1 ^1A2 -7.7152242944
2 ^1A2 -7.4776028355
3 ^1A2 -7.3597337632
1 ^3A2 -7.7153826621
2 ^3A2 -7.4844141152
3 ^3A2 -7.3786729091
Total SCF energy: -7.9859702029
Total RSTAR energy: -8.0388705896
Total CC3 energy: -8.0389542546
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1269833 | 3.45539 | 27869.621 | 90.08 |
| ^1A1 | 2 | 0.2283433 | 6.21354 | 50115.554 | 91.49 |
| ^1A1 | 3 | 0.2458156 | 6.68898 | 53950.294 | 91.34 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1131282 | 3.07838 | 24828.772 | 98.63 |
| ^3A1 | 2 | 0.2072724 | 5.64017 | 45491.023 | 98.36 |
| ^3A1 | 3 | 0.2423981 | 6.59599 | 53200.242 | 97.79 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1636536 | 4.45324 | 35917.810 | 89.76 |
| ^1B1 | 2 | 0.2503590 | 6.81261 | 54947.444 | 90.64 |
| ^1B1 | 3 | 0.3276773 | 8.91655 | 71916.865 | 90.57 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1514245 | 4.12047 | 33233.825 | 98.07 |
| ^3B1 | 2 | 0.2457203 | 6.68639 | 53929.371 | 97.73 |
| ^3B1 | 3 | 0.3059610 | 8.32562 | 67150.675 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1636536 | 4.45324 | 35917.810 | 89.76 |
| ^1B2 | 2 | 0.2503590 | 6.81261 | 54947.444 | 90.64 |
| ^1B2 | 3 | 0.3276773 | 8.91655 | 71916.865 | 90.57 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1514245 | 4.12047 | 33233.825 | 98.07 |
| ^3B2 | 2 | 0.2457203 | 6.68639 | 53929.371 | 97.73 |
| ^3B2 | 3 | 0.3059610 | 8.32562 | 67150.675 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3236046 | 8.80573 | 71023.000 | 90.26 |
| ^1A2 | 2 | 0.5586042 | 15.20039 | 122599.439 | 0.99 |
| ^1A2 | 3 | 0.6764952 | 18.40837 | 148473.525 | 2.55 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3234600 | 8.80179 | 70991.265 | 97.63 |
| ^3A2 | 2 | 0.5516995 | 15.01251 | 121084.045 | 0.00 |
| ^3A2 | 3 | 0.6575108 | 17.89178 | 144306.950 | 0.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.9119709149
2 ^1A1 -7.8106109874
3 ^1A1 -7.7931386275
1 ^3A1 -7.9258260429
2 ^3A1 -7.8316819031
3 ^3A1 -7.7965561162
1 ^1B1 -7.8753006673
2 ^1B1 -7.7885952750
3 ^1B1 -7.7112769050
1 ^3B1 -7.8875298040
2 ^3B1 -7.7932339576
3 ^3B1 -7.7329932648
1 ^1B2 -7.8753006673
2 ^1B2 -7.7885952750
3 ^1B2 -7.7112769050
1 ^3B2 -7.8875298040
2 ^3B2 -7.7932339576
3 ^3B2 -7.7329932648
1 ^1A2 -7.7153496546
2 ^1A2 -7.4803501031
3 ^1A2 -7.3624590916
1 ^3A2 -7.7154942499
2 ^3A2 -7.4872547480
3 ^3A2 -7.3814434050
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 617.765 109.412
Date and time (Linux) : Wed Oct 9 17:26:04 2019
Host name : nazare086.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 10 minutes 18 seconds
Total wall time used in DALTON: 1 minute 50 seconds
Date and time (Linux) : Wed Oct 9 17:26:04 2019
Host name : nazare086.cluster
Reference in New Issue Copy Permalink