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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 17:24:39 2019
Host name : nazare062.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 3.500
*******************************************************************
*********** 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 -0.43961394 Isotope 1
1 : 0.00000000 0.00000000 3.06038606 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 -0.4396139375
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 3.0603860625
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 : 1.852120 0.000000
Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.852120
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.022955 0.000000 1.000000 0.000000
IC 3.022955 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 167180.47 MHz ( 5.576540 cm-1)
@ Nuclear repulsion energy : 0.857142857143 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 1.74154425 4.42656367 14.76542705
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 0.26 seconds
Total CPU time used in HERMIT: 0.27 seconds
Total wall time used in HERMIT: 0.07 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 4 1 1 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-2.480036 -0.574155 -0.173084 -0.076724
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 17:24:39 2019
Host name : nazare062.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 )
@ 1 -7.92026809816 7.62D-01 -7.92D+00 2 0 0 0
Virial theorem: -V/T = 1.965397
@ MULPOP Li 0.67; H -0.67;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.97644624894 1.65D-01 -5.62D-02 2 0 0 0
Virial theorem: -V/T = 2.001971
@ MULPOP Li 0.48; H -0.48;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.98097049082 2.58D-02 -4.52D-03 2 0 0 0
Virial theorem: -V/T = 2.009063
@ MULPOP Li 0.38; H -0.38;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.98115518473 4.79D-03 -1.85D-04 2 0 0 0
Virial theorem: -V/T = 2.009686
@ MULPOP Li 0.34; H -0.34;
-----------------------------------------------------------------------------
@ 5 -7.98116765242 1.25D-03 -1.25D-05 2 0 0 0
Virial theorem: -V/T = 2.009602
@ MULPOP Li 0.34; H -0.34;
-----------------------------------------------------------------------------
@ 6 -7.98116876599 2.72D-04 -1.11D-06 2 0 0 0
Virial theorem: -V/T = 2.009580
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 7 -7.98116880932 3.00D-05 -4.33D-08 2 0 0 0
Virial theorem: -V/T = 2.009574
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 8 -7.98116880972 2.01D-06 -3.99D-10 2 0 0 0
Virial theorem: -V/T = 2.009574
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 9 -7.98116880972 2.75D-07 -1.26D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.981168809724 2.75D-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 -2.46903067 -0.28714635 -0.00610566 0.07364480 0.10096665
0.17755236 0.22413633 0.31439110 0.36672354 0.40925836
0.54289514 0.71238746 0.76990515 0.79757427 0.90921557
1.01661800 1.37197730 1.54605305 2.37228703 3.65583227
3.74965035 4.58968253
2 B1 0.03227080 0.11724353 0.22992945 0.36249282 0.71452038
0.74513634 0.74844500 0.93060728 1.24243532 3.74593242
4.28072789
3 B2 0.03227080 0.11724353 0.22992945 0.36249282 0.71452038
0.74513634 0.74844500 0.93060728 1.24243532 3.74593242
4.28072789
4 A2 0.22413633 0.71238746 0.76990515 3.65583227
E(LUMO) : -0.00610566 au (symmetry 1)
- E(HOMO) : -0.28714635 au (symmetry 1)
------------------------------------------
gap : 0.28104069 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.163 0.020
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.981168809724
@ Nuclear repulsion: 0.857142857143
@ Electronic energy: -8.838311666867
@ Final gradient norm: 0.000000274724
Date and time (Linux) : Wed Oct 9 17:24:39 2019
Host name : nazare062.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 0.9991 -0.0058 0.0230 0.0045 -0.0768 -0.0371 0.0000
2 Li :s -0.0026 0.5576 -0.2928 0.3069 -1.0276 -0.6191 0.0000
3 Li :s -0.0011 -0.0614 0.3715 0.0762 -1.2588 -0.5862 -0.0000
4 Li :s 0.0030 -0.1602 -0.9089 -0.0095 3.1486 0.9045 -0.0000
5 Li :pz -0.0653 0.5008 0.3723 -0.1215 0.3204 0.1380 -0.0000
6 Li :pz 0.0305 -0.1733 -0.0452 -1.0199 0.2999 -1.3809 0.0000
7 Li :pz 0.0259 -0.1663 0.3216 1.4630 -0.1347 0.4915 -0.0000
8 Li :dxx 0.0008 -0.0081 -0.0196 -0.0170 0.0767 0.0619 0.1158
9 Li :dyy 0.0008 -0.0081 -0.0196 -0.0170 0.0767 0.0619 -0.1158
10 Li :dzz -0.0022 0.0110 -0.0152 0.0211 0.0898 -0.0238 -0.0000
11 Li :dxx -0.0006 -0.0117 0.0598 0.0618 -0.2522 -0.3059 -0.5784
12 Li :dyy -0.0006 -0.0117 0.0598 0.0618 -0.2522 -0.3059 0.5784
13 Li :dzz -0.0006 0.0014 0.0208 -0.0236 -0.3388 0.2827 0.0000
14 Li :fxxz 0.0023 -0.0036 0.0023 0.0358 0.0004 0.0512 0.0240
15 Li :fyyz 0.0023 -0.0036 0.0023 0.0358 0.0004 0.0512 -0.0240
16 Li :fzzz 0.0011 0.0014 0.0018 0.0390 0.0013 0.0473 -0.0000
17 H :s -0.0021 0.6842 0.1222 -0.2375 -0.1447 0.3436 -0.0000
18 H :s 0.0086 -0.0614 -0.0052 0.0960 0.1592 -0.3043 0.0000
19 H :s 0.0032 0.0768 0.0309 -0.1321 -0.2494 0.4946 -0.0000
21 H :pz -0.0043 -0.0092 0.0003 0.0307 0.0285 0.0006 -0.0000
22 H :dxx -0.0006 -0.0002 -0.0003 -0.0047 -0.0066 0.0104 0.0000
23 H :dyy -0.0006 -0.0002 -0.0003 -0.0047 -0.0066 0.0104 -0.0000
24 H :dzz -0.0000 0.0008 0.0001 -0.0056 -0.0090 0.0146 -0.0000
Orbital 8 9 10 11 12
1 Li :s -0.0223 0.0954 -0.1556 0.0199 0.0000
2 Li :s 0.3120 0.1362 0.3535 -0.3663 0.0000
3 Li :s 1.0648 1.3290 -0.2239 0.7330 0.0000
4 Li :s 0.4760 -0.7704 1.7857 0.2789 -0.0000
5 Li :pz -1.6808 2.9879 1.3094 -0.8287 0.0000
6 Li :pz 4.5510 -0.9858 -1.3521 1.6522 0.0000
7 Li :pz -0.0807 -0.8167 -0.1469 0.2969 -0.0000
8 Li :dxx 0.1003 -0.0656 0.2350 -0.2416 0.6297
9 Li :dyy 0.1003 -0.0656 0.2350 -0.2416 -0.6297
10 Li :dzz -0.0753 -0.2418 0.2882 0.3601 -0.0000
11 Li :dxx -0.4572 0.0565 -0.6654 0.2022 -0.4078
12 Li :dyy -0.4572 0.0565 -0.6654 0.2022 0.4078
13 Li :dzz 1.0744 1.2743 -0.6107 0.1558 0.0000
14 Li :fxxz -0.1169 0.1260 0.0729 -0.0433 -0.2551
15 Li :fyyz -0.1169 0.1260 0.0729 -0.0433 0.2551
16 Li :fzzz -0.1047 0.1457 0.0985 0.0102 -0.0000
17 H :s -0.3338 -0.3170 -0.0949 -0.0727 -0.0000
18 H :s 0.4141 0.4645 0.3859 1.6289 0.0000
19 H :s -3.3442 -3.1377 -0.7102 -2.7962 -0.0000
20 H :pz -0.0061 -0.0156 -0.0181 -0.0252 -0.0000
21 H :pz 0.0122 0.0463 0.0847 0.1884 0.0000
22 H :dxx -0.0141 -0.0233 -0.0187 -0.0646 0.0012
23 H :dyy -0.0141 -0.0233 -0.0187 -0.0646 -0.0012
24 H :dzz -0.0127 -0.0159 -0.0224 -0.0754 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.3797 0.3844 0.3557 -3.6902 -0.2905 -0.0000 0.1688
2 Li :px -0.4091 1.5317 -0.0026 4.1203 0.2857 -0.0000 -0.1883
3 Li :px 0.9381 -1.3250 -0.2067 0.6389 0.0738 0.0000 -0.0379
4 Li :dxz 0.0186 0.0044 -0.2238 0.1200 -1.1313 -0.0000 0.8324
5 Li :dxz -0.1057 -0.1801 1.1356 -0.0220 0.7644 -0.0000 -0.5606
6 Li :fxxx 0.0143 -0.0535 0.0047 -0.1926 -0.1133 -0.2041 -0.1046
7 Li :fxyy 0.0143 -0.0535 0.0047 -0.1926 -0.1133 0.6124 -0.1046
8 Li :fxzz 0.0145 -0.0509 -0.0255 -0.1991 0.3971 0.0000 0.4354
9 H :px -0.0002 0.0010 0.0106 0.0009 0.0074 -0.0000 -0.0107
10 H :px 0.0095 0.0108 -0.0157 -0.0051 -0.0584 0.0000 0.2098
11 H :dxz 0.0004 -0.0013 -0.0038 -0.0016 0.0126 -0.0000 0.0225
Orbital 8 9 10
1 Li :px -5.8599 0.2193 0.1885
2 Li :px 1.5727 -0.0846 -0.2099
3 Li :px 2.6757 -0.0921 -0.0406
4 Li :dxz -0.0182 -0.4941 0.2446
5 Li :dxz 0.0098 -0.1422 -0.1207
6 Li :fxxx 0.4361 0.0506 -0.0068
7 Li :fxyy 0.4361 0.0506 -0.0068
8 Li :fxzz 0.4176 -0.5418 0.1192
9 H :px -0.0015 -0.1182 -0.3191
10 H :px 0.0344 1.4040 0.0239
11 H :dxz 0.0069 0.0030 0.9888
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.3797 0.3844 0.3557 -3.6902 -0.2905 -0.0000 0.1688
2 Li :py -0.4091 1.5317 -0.0026 4.1203 0.2857 -0.0000 -0.1883
3 Li :py 0.9381 -1.3250 -0.2067 0.6389 0.0738 0.0000 -0.0379
4 Li :dyz 0.0186 0.0044 -0.2238 0.1200 -1.1313 -0.0000 0.8324
5 Li :dyz -0.1057 -0.1801 1.1356 -0.0220 0.7644 -0.0000 -0.5606
6 Li :fxxy 0.0143 -0.0535 0.0047 -0.1926 -0.1133 0.6124 -0.1046
7 Li :fyyy 0.0143 -0.0535 0.0047 -0.1926 -0.1133 -0.2041 -0.1046
8 Li :fyzz 0.0145 -0.0509 -0.0255 -0.1991 0.3971 0.0000 0.4354
9 H :py -0.0002 0.0010 0.0106 0.0009 0.0074 -0.0000 -0.0107
10 H :py 0.0095 0.0108 -0.0157 -0.0051 -0.0584 0.0000 0.2098
11 H :dyz 0.0004 -0.0013 -0.0038 -0.0016 0.0126 0.0000 0.0225
Orbital 8 9 10
1 Li :py -5.8599 0.2193 0.1885
2 Li :py 1.5727 -0.0846 -0.2099
3 Li :py 2.6757 -0.0921 -0.0406
4 Li :dyz -0.0182 -0.4941 0.2446
5 Li :dyz 0.0098 -0.1422 -0.1207
6 Li :fxxy 0.4361 0.0506 -0.0068
7 Li :fyyy 0.4361 0.0506 -0.0068
8 Li :fyzz 0.4176 -0.5418 0.1192
9 H :py -0.0015 -0.1182 -0.3191
10 H :py 0.0344 1.4040 0.0239
11 H :dyz 0.0069 0.0030 0.9888
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2316 -1.2593 0.7347 -0.0383
2 Li :dxy 1.1568 0.8157 -0.4196 -0.0110
3 Li :fxyz -0.0480 0.5102 0.8588 -0.1141
4 H :dxy -0.0000 -0.0024 0.0011 1.0075
Total CPU time used in SIRIUS : 0.22 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 17:24:39 2019
Host name : nazare062.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 : -8.0228209312732890
Iter. 1: Coupled cluster CC2 energy : -8.0228163243823793
Iter. 2: Coupled cluster CC2 energy : -8.0230100503646202
Iter. 3: Coupled cluster CC2 energy : -8.0230216212023517
Iter. 4: Coupled cluster CC2 energy : -8.0230162655671933
Iter. 5: Coupled cluster CC2 energy : -8.0230181497572275
Iter. 6: Coupled cluster CC2 energy : -8.0230183588928110
Iter. 7: Coupled cluster CC2 energy : -8.0230182803929377
Iter. 8: Coupled cluster CC2 energy : -8.0230182796737584
CC2 energy converged to within 0.10D-07 is -8.023018279674
Final 2-norm of the CC vector function: 5.27173398D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9811688097
Total MP2 energy: -8.0228209313
Total CC2 energy: -8.0230182797
+--------------------------------------------+
! 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 0.1274358431 3.4677056898
2 0.2305633435 6.2739477246
3 0.2433613077 6.6221980468
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.895582436532942
@@ 1 2 -7.792454936178903
@@ 1 3 -7.779656971931796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2936 %
Double Excitation Contribution : 4.7064 %
||T1||/||T2|| : 4.4997
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 | | 0.921410 |
| 1 1 | 2 2 | 24 | | -0.213017 |
| 1 1 | 3 2 | 25 | | 0.219923 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.106641 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.122211 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.080439 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.078624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.195237
Printed all double excitations greater than 0.043389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2895 %
Double Excitation Contribution : 3.7105 %
||T1||/||T2|| : 5.0941
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 | | 0.810464 |
| 1 1 | 3 2 | 25 | | 0.544370 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.058195 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.085402 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.092107 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.048767 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.060348 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.044805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.196254
Printed all double excitations greater than 0.038526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4266 %
Double Excitation Contribution : 4.5734 %
||T1||/||T2|| : 4.5679
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 | | -0.311581 |
| 1 1 | 2 2 | 24 | | -0.486724 |
| 1 1 | 3 2 | 25 | | 0.771768 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.111159 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.058557 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.072859 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.052998 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.046034 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.067550 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.071950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.195373
Printed all double excitations greater than 0.042771
--------------------------
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 0.1061611311 2.8887913262
2 0.2030505507 5.5252865481
3 0.2353977594 6.4054988725
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.916857148586859
@@ 1 2 -7.819967729012179
@@ 1 3 -7.787620520300670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4663 %
Double Excitation Contribution (+/-): 0.0036 % / 0.5300 %
||T1||/||T2|| : 13.6520
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 | | 0.868087 |
| 1 1 | 2 2 | 24 | | -0.365568 |
| 1 1 | 4 2 | 26 | | 0.260051 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.029810 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.017930 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.032271 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.015339 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.038627 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.014801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199466
Printed all double excitations greater than 0.014611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2554 %
Double Excitation Contribution (+/-): 0.0014 % / 0.7432 %
||T1||/||T2|| : 11.5452
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 | | 0.314250 |
| 1 1 | 2 2 | 24 | | 0.713785 |
| 1 1 | 3 2 | 25 | | 0.529350 |
| 1 1 | 4 2 | 26 | | -0.227559 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.051713 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.027156 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.026290 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.029972 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.021946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199254
Printed all double excitations greater than 0.017259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1416 %
Double Excitation Contribution (+/-): 0.0017 % / 0.8568 %
||T1||/||T2|| : 10.7467
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 | | -0.348746 |
| 1 1 | 3 2 | 25 | | 0.653108 |
| 1 1 | 4 2 | 26 | | 0.578676 |
| 1 1 | 8 2 | 30 | | -0.213120 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.038210 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.021793 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.039344 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.020234 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.034728 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.031403 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.027461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.199140
Printed all double excitations greater than 0.018530
*******************************************************************************
--------------------------
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 0.1640165159 4.4631164323
2 0.2487068749 6.7676583284
3 0.3289402320 8.9509190359
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.859001763724964
@@ 2 2 -7.774311404780852
@@ 2 3 -7.694078047641928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6902 %
Double Excitation Contribution : 5.3098 %
||T1||/||T2|| : 4.2229
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 | | 0.848462 |
| 2 1 | 2 2 | 13 | | 0.450334 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.101818 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.099298 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.083727 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.078628 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.058300 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.047783 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.056945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.194618
Printed all double excitations greater than 0.046086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1013 %
Double Excitation Contribution : 4.8987 %
||T1||/||T2|| : 4.4061
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 | | -0.471802 |
| 2 1 | 2 2 | 13 | | 0.831848 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.051857 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.062532 |
| 2 1 1 1 | 3 2 1 2 | 3 24 | 509 | 0.045108 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.092076 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.092530 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.082452 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.080943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195040
Printed all double excitations greater than 0.044266
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7656 %
Double Excitation Contribution : 4.2344 %
||T1||/||T2|| : 4.7556
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 | | 0.965204 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.043637 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.043018 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.076513 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.087260 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.077229 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.052269 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.084687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.195720
Printed all double excitations greater than 0.041155
*******************************************************************************
--------------------------
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 0.1514034712 4.1198980261
2 0.2443902990 6.6501983243
3 0.3035605472 8.2603026812
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.871614808455043
@@ 2 2 -7.778627980637049
@@ 2 3 -7.719457732459010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3014 %
Double Excitation Contribution (+/-): 0.0031 % / 0.6955 %
||T1||/||T2|| : 11.9223
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 | | 0.806778 |
| 2 1 | 2 2 | 13 | | 0.505019 |
| 2 1 | 3 2 | 14 | | 0.269527 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.033735 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.037619 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.028695 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.034402 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.019080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199300
Printed all double excitations greater than 0.016717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9224 %
Double Excitation Contribution (+/-): 0.0025 % / 1.0751 %
||T1||/||T2|| : 9.5812
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 | | -0.567075 |
| 2 1 | 2 2 | 13 | | 0.768019 |
| 2 1 | 3 2 | 14 | | 0.212021 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034481 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.038723 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.026162 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.029057 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.036602 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.038305 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028115 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.032105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198919
Printed all double excitations greater than 0.020761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1856 %
Double Excitation Contribution (+/-): 0.0023 % / 0.8121 %
||T1||/||T2|| : 11.0357
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 | | -0.318960 |
| 2 1 | 3 2 | 14 | | 0.924573 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.018931 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.021820 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.020035 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.018352 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.039976 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.038667 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029832 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.034095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.199184
Printed all double excitations greater than 0.018049
*******************************************************************************
--------------------------
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 0.1640165159 4.4631164323
2 0.2487068749 6.7676583284
3 0.3289402320 8.9509190359
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.859001763724964
@@ 3 2 -7.774311404780852
@@ 3 3 -7.694078047641929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6902 %
Double Excitation Contribution : 5.3098 %
||T1||/||T2|| : 4.2229
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 | | 0.848462 |
| 3 1 | 2 2 | 13 | | 0.450334 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.101818 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.099298 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.083727 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.078628 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.058300 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.047783 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.056945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.194618
Printed all double excitations greater than 0.046086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1013 %
Double Excitation Contribution : 4.8987 %
||T1||/||T2|| : 4.4061
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 | | -0.471802 |
| 3 1 | 2 2 | 13 | | 0.831848 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.051857 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.062532 |
| 3 1 1 1 | 3 2 1 2 | 3 24 | 509 | 0.045108 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.092076 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.092530 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.082452 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.080943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195040
Printed all double excitations greater than 0.044266
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7656 %
Double Excitation Contribution : 4.2344 %
||T1||/||T2|| : 4.7556
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 | | 0.965204 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.043637 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.043018 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.076513 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.087260 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.077229 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.052269 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.084687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.195720
Printed all double excitations greater than 0.041155
*******************************************************************************
--------------------------
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 0.1514034712 4.1198980261
2 0.2443902990 6.6501983243
3 0.3035605472 8.2603026812
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.871614808455044
@@ 3 2 -7.778627980637049
@@ 3 3 -7.719457732459009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3014 %
Double Excitation Contribution (+/-): 0.0031 % / 0.6955 %
||T1||/||T2|| : 11.9223
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 | | 0.806778 |
| 3 1 | 2 2 | 13 | | 0.505019 |
| 3 1 | 3 2 | 14 | | 0.269527 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.033735 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.037619 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.028695 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.034402 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.019080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199300
Printed all double excitations greater than 0.016717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9224 %
Double Excitation Contribution (+/-): 0.0025 % / 1.0751 %
||T1||/||T2|| : 9.5812
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 | | -0.567075 |
| 3 1 | 2 2 | 13 | | 0.768019 |
| 3 1 | 3 2 | 14 | | 0.212021 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034481 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.038723 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.026162 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.029057 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.036602 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.038305 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028115 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.032105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198919
Printed all double excitations greater than 0.020761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1856 %
Double Excitation Contribution (+/-): 0.0023 % / 0.8121 %
||T1||/||T2|| : 11.0357
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 | | -0.318960 |
| 3 1 | 3 2 | 14 | | 0.924573 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.018931 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.021820 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.020035 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.018352 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.039976 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.038667 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029832 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.034095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.199184
Printed all double excitations greater than 0.018049
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.262
Start vector guessed from diagonal
... selected element no.284
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3234018728 8.8002126139
2 0.6391736180 17.3927988964
3 0.7234432665 19.6858926781
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.699616406914951
@@ 4 2 -7.383844661669354
@@ 4 3 -7.299575013201824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8986 %
Double Excitation Contribution : 5.1014 %
||T1||/||T2|| : 4.3130
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 | | 0.971542 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.104636 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.103558 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.096547 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.085792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.194832
Printed all double excitations greater than 0.045173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0976 %
Double Excitation Contribution : 99.9024 %
||T1||/||T2|| : 0.0313
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 | | 0.031115 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.006250
Printed all double excitations greater than 0.199902
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2033 %
Double Excitation Contribution : 97.7967 %
||T1||/||T2|| : 0.1501
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 | | 0.046925 |
| 4 1 | 2 2 | 6 | | 0.111574 |
| 4 1 | 3 2 | 7 | | -0.085922 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.698230 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.698237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9985
Printed all single excitations greater than 0.029687
Printed all double excitations greater than 0.197784
*******************************************************************************
--------------------------
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 0.3246288278 8.8335997588
2 0.6388343040 17.3835656933
3 0.7236340219 19.6910833968
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.698389451878968
@@ 4 2 -7.384183975651275
@@ 4 3 -7.299384257791755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0995 %
Double Excitation Contribution (+/-): 0.0021 % / 0.8985 %
||T1||/||T2|| : 10.4903
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 | | 0.992288 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.044832 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.047100 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.039469 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.020124 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.043366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199097
Printed all double excitations greater than 0.018979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3836 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 : 19.6911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2644 %
Double Excitation Contribution (+/-): 0.0000 % / 98.7356 %
||T1||/||T2|| : 0.1132
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 | | -0.095652 |
| 4 1 | 3 2 | 7 | | 0.059077 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.702576 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.702594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.022489
Printed all double excitations greater than 0.198732
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 : -8.0230182796737584
Iter. 1: Coupled cluster CCSD energy : -8.0304925105683580
Iter. 2: Coupled cluster CCSD energy : -8.0338251203129545
Iter. 3: Coupled cluster CCSD energy : -8.0339318041546139
Iter. 4: Coupled cluster CCSD energy : -8.0339696710328390
Iter. 5: Coupled cluster CCSD energy : -8.0339937598189053
Iter. 6: Coupled cluster CCSD energy : -8.0340016904123459
Iter. 7: Coupled cluster CCSD energy : -8.0340013759028164
Iter. 8: Coupled cluster CCSD energy : -8.0340019077730975
Iter. 9: Coupled cluster CCSD energy : -8.0340017868156401
Iter. 10: Coupled cluster CCSD energy : -8.0340017292429291
Iter. 11: Coupled cluster CCSD energy : -8.0340017187200345
Iter. 12: Coupled cluster CCSD energy : -8.0340017364819936
Iter. 13: Coupled cluster CCSD energy : -8.0340017445746241
CCSD energy converged to within 0.10D-07 is -8.034001744575
Final 2-norm of the CC vector function: 1.57795454D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9811688097
Total RSTAR energy: -8.0230182797
Total CCSD energy: -8.0340017446
+--------------------------------------------+
! 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 0.1182562612 3.2179165574
2 0.2224267645 6.0525401461
3 0.2370382779 6.4501396537
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.915745483423393
@@ 1 2 -7.811574980120993
@@ 1 3 -7.796963466625774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3566 %
Double Excitation Contribution : 10.6434 %
||T1||/||T2|| : 2.8975
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 | | 0.887201 |
| 1 1 | 2 2 | 24 | | -0.219749 |
| 1 1 | 3 2 | 25 | | 0.215844 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.124839 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.166640 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.142474 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.070413 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.146528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.189057
Printed all double excitations greater than 0.065249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9314 %
Double Excitation Contribution : 9.0686 %
||T1||/||T2|| : 3.1666
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 | | 0.772160 |
| 1 1 | 3 2 | 25 | | 0.548835 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.087802 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.067628 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.116603 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.118476 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090799 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.061976 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.117613 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.063944 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.088221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.190716
Printed all double excitations greater than 0.060228
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8241 %
Double Excitation Contribution : 9.1759 %
||T1||/||T2|| : 3.1461
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 | | -0.322976 |
| 1 1 | 2 2 | 24 | | -0.491303 |
| 1 1 | 3 2 | 25 | | 0.732257 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.119996 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.075035 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.094355 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.088611 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.084896 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.102988 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.124911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.190603
Printed all double excitations greater than 0.060584
--------------------------
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 0.1031609645 2.8071526416
2 0.2000729935 5.4442630952
3 0.2306344462 6.2758825273
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.930840780034884
@@ 1 2 -7.833928751108648
@@ 1 3 -7.803367298384514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5925 %
Double Excitation Contribution (+/-): 0.0056 % / 1.4019 %
||T1||/||T2|| : 8.3694
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 | | 0.876930 |
| 1 1 | 2 2 | 24 | | -0.346473 |
| 1 1 | 4 2 | 26 | | 0.235998 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.042214 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.026319 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.049741 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.028024 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.067538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198587
Printed all double excitations greater than 0.023728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2459 %
Double Excitation Contribution (+/-): 0.0017 % / 1.7524 %
||T1||/||T2|| : 7.4840
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 | | 0.249151 |
| 1 1 | 2 2 | 24 | | 0.726844 |
| 1 1 | 3 2 | 25 | | 0.538698 |
| 1 1 | 4 2 | 26 | | -0.227590 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.067333 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.040588 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.034429 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.030533 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.026818 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.049148 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.029876 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.040844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198238
Printed all double excitations greater than 0.026488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8407 %
Double Excitation Contribution (+/-): 0.0023 % / 2.1570 %
||T1||/||T2|| : 6.7313
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 | | -0.349608 |
| 1 1 | 2 2 | 24 | | -0.204656 |
| 1 1 | 3 2 | 25 | | 0.671737 |
| 1 1 | 4 2 | 26 | | 0.540477 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.044623 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.035962 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.058669 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.037306 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.052567 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.053087 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.053714 |
| 1 1 1 1 | 9 4 2 2 | 31 26 | (-) 491 | 0.031115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.197829
Printed all double excitations greater than 0.029389
*******************************************************************************
--------------------------
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 0.1550094491 4.2180216749
2 0.2415596066 6.5731712645
3 0.3195968274 8.6966720615
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.878992295500122
@@ 2 2 -7.792442137986577
@@ 2 3 -7.714404917216696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9942 %
Double Excitation Contribution : 11.0058 %
||T1||/||T2|| : 2.8436
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 | | 0.810738 |
| 2 1 | 2 2 | 13 | | 0.452973 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.118996 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.128378 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.122631 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.138594 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.073285 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.072821 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.082483 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.079408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.188673
Printed all double excitations greater than 0.066350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9743 %
Double Excitation Contribution : 10.0257 %
||T1||/||T2|| : 2.9957
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 | | -0.484753 |
| 2 1 | 2 2 | 13 | | 0.792138 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076828 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.079261 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.114047 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.120525 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.123304 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.135456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.189710
Printed all double excitations greater than 0.063327
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8621 %
Double Excitation Contribution : 10.1379 %
||T1||/||T2|| : 2.9772
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 | | 0.930732 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.120079 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.141193 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.135027 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.086901 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.157214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.189591
Printed all double excitations greater than 0.063680
*******************************************************************************
--------------------------
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 0.1444893326 3.9317547446
2 0.2380673007 6.4781407881
3 0.2974105574 8.0929529461
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.889512411937298
@@ 2 2 -7.795934443842280
@@ 2 3 -7.736591187151218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8402 %
Double Excitation Contribution (+/-): 0.0050 % / 2.1547 %
||T1||/||T2|| : 6.7306
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 | | 0.800142 |
| 2 1 | 2 2 | 13 | | 0.508513 |
| 2 1 | 3 2 | 14 | | 0.255380 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.051634 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.057351 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.052703 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.063762 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.031224 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033190 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.034459 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.038225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.197828
Printed all double excitations greater than 0.029392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5333 %
Double Excitation Contribution (+/-): 0.0037 % / 2.4630 %
||T1||/||T2|| : 6.2880
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 | | -0.565478 |
| 2 1 | 2 2 | 13 | | 0.765072 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039382 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045865 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038032 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.050148 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.051355 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.056311 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.051301 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.060442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.197518
Printed all double excitations greater than 0.031412
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8208 %
Double Excitation Contribution (+/-): 0.0030 % / 2.1762 %
||T1||/||T2|| : 6.6999
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 | | -0.281830 |
| 2 1 | 3 2 | 14 | | 0.930227 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031279 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.062471 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.062819 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.054818 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.064889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.197809
Printed all double excitations greater than 0.029524
*******************************************************************************
--------------------------
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 0.1550094491 4.2180216749
2 0.2415596066 6.5731712645
3 0.3195968274 8.6966720615
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.878992295500124
@@ 3 2 -7.792442137986576
@@ 3 3 -7.714404917216696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9942 %
Double Excitation Contribution : 11.0058 %
||T1||/||T2|| : 2.8436
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 | | 0.810738 |
| 3 1 | 2 2 | 13 | | 0.452973 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.118996 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.128378 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.122631 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.138594 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.073285 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.072821 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.082483 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.079408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.188673
Printed all double excitations greater than 0.066350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9743 %
Double Excitation Contribution : 10.0257 %
||T1||/||T2|| : 2.9957
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 | | -0.484753 |
| 3 1 | 2 2 | 13 | | 0.792138 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076828 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.079261 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.114047 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.120525 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.123304 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.135456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.189710
Printed all double excitations greater than 0.063327
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8621 %
Double Excitation Contribution : 10.1379 %
||T1||/||T2|| : 2.9772
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 | | 0.930732 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.120079 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.141193 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.135027 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.086901 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.157214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.189591
Printed all double excitations greater than 0.063680
*******************************************************************************
--------------------------
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 0.1444893326 3.9317547446
2 0.2380673007 6.4781407881
3 0.2974105574 8.0929529461
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.889512411937298
@@ 3 2 -7.795934443842280
@@ 3 3 -7.736591187151218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8402 %
Double Excitation Contribution (+/-): 0.0050 % / 2.1547 %
||T1||/||T2|| : 6.7306
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 | | 0.800142 |
| 3 1 | 2 2 | 13 | | 0.508513 |
| 3 1 | 3 2 | 14 | | 0.255380 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.051634 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.057351 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.052703 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.063762 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.031224 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033190 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.034459 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.038225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.197828
Printed all double excitations greater than 0.029392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5333 %
Double Excitation Contribution (+/-): 0.0037 % / 2.4630 %
||T1||/||T2|| : 6.2880
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 | | -0.565478 |
| 3 1 | 2 2 | 13 | | 0.765072 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039382 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045865 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038032 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.050148 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.051355 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.056311 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.051301 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.060442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.197518
Printed all double excitations greater than 0.031412
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8208 %
Double Excitation Contribution (+/-): 0.0030 % / 2.1762 %
||T1||/||T2|| : 6.6999
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 | | -0.281830 |
| 3 1 | 3 2 | 14 | | 0.930227 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031279 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.062471 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.062819 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.054818 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.064889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.197809
Printed all double excitations greater than 0.029524
*******************************************************************************
--------------------------
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 0.3153020230 8.5798044892
2 0.5476467795 14.9022269282
3 0.6636510788 18.0588644862
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.718699721605498
@@ 4 2 -7.486354965078434
@@ 4 3 -7.370350665788200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5993 %
Double Excitation Contribution : 10.4007 %
||T1||/||T2|| : 2.9351
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 | | 0.943776 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.132121 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.143677 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.138302 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.073461 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.157403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.189314
Printed all double excitations greater than 0.064500
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7184 %
Double Excitation Contribution : 99.2816 %
||T1||/||T2|| : 0.0851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 2 | 7 | | 0.084094 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.460100 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.367149 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.318000 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.367149 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.234522 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.223348 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.318000 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.223348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9194
Printed all single excitations greater than 0.016951
Printed all double excitations greater than 0.199280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7729 %
Double Excitation Contribution : 98.2271 %
||T1||/||T2|| : 0.1343
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 | | -0.037144 |
| 4 1 | 3 2 | 7 | | 0.127802 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.532303 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.538375 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.328991 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.328988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8985
Printed all single excitations greater than 0.026630
Printed all double excitations greater than 0.198219
*******************************************************************************
--------------------------
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 0.3151514895 8.5757082649
2 0.5416999702 14.7404060152
3 0.6438960548 17.5213029397
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.718850255082893
@@ 4 2 -7.492301774390906
@@ 4 3 -7.390105689729069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4194 %
Double Excitation Contribution (+/-): 0.0028 % / 2.5778 %
||T1||/||T2|| : 6.1442
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 | | 0.983813 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.067873 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.074025 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.070448 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.038051 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.081794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.197403
Printed all double excitations greater than 0.032128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0052 % / 99.9948 %
||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 | -0.466937 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.371938 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.334376 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.371938 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.243934 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.240003 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.334376 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.240003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
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 : 17.5213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4241 %
Double Excitation Contribution (+/-): 0.0033 % / 99.5726 %
||T1||/||T2|| : 0.0653
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 | | -0.046715 |
| 4 1 | 3 2 | 7 | | 0.044727 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.525418 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.379045 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.525418 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.379045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9185
Printed all single excitations greater than 0.013025
Printed all double excitations greater than 0.199575
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 : -8.0340017445746241
Iter. 1: Coupled cluster CC3 energy : -8.0340624657822985
Iter. 2: Coupled cluster CC3 energy : -8.0340743996060926
Iter. 3: Coupled cluster CC3 energy : -8.0340815692597687
Iter. 4: Coupled cluster CC3 energy : -8.0340837055606347
Iter. 5: Coupled cluster CC3 energy : -8.0340836311917538
Iter. 6: Coupled cluster CC3 energy : -8.0340834682487223
Iter. 7: Coupled cluster CC3 energy : -8.0340834981563845
Iter. 8: Coupled cluster CC3 energy : -8.0340835213959263
Iter. 9: Coupled cluster CC3 energy : -8.0340835233060215
CC3 energy converged to within 0.10D-07 is -8.034083523306
Final 2-norm of the CC vector function: 2.09245786D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9811688097
Total RSTAR energy: -8.0340017446
Total CC3 energy: -8.0340835233
+--------------------------------------------+
! 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= 0.237038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1179878344 3.2106122948
2 0.2224298995 6.0526254545
3 0.2369290066 6.4471662295
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.916095688875203
@@ 1 2 -7.811653623828548
@@ 1 3 -7.797154516689688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2060 %
Double Excitation Contribution : 10.7940 %
||T1||/||T2|| : 2.8748
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 | | 0.886069 |
| 1 1 | 2 2 | 24 | | -0.220218 |
| 1 1 | 3 2 | 25 | | 0.216355 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.125955 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.167982 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.143474 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.070976 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.147015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.188898
Printed all double excitations greater than 0.065708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8755 %
Double Excitation Contribution : 9.1245 %
||T1||/||T2|| : 3.1559
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 | | 0.772031 |
| 1 1 | 3 2 | 25 | | 0.548454 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.088404 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.068153 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.117154 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.118562 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091218 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.062203 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.117862 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.064222 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.088358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.190657
Printed all double excitations greater than 0.060414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7249 %
Double Excitation Contribution : 9.2751 %
||T1||/||T2|| : 3.1276
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 | | -0.324291 |
| 1 1 | 2 2 | 24 | | -0.489788 |
| 1 1 | 3 2 | 25 | | 0.731993 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.120825 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.075411 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.095269 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.089152 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.085090 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.103734 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.125370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.190499
Printed all double excitations greater than 0.060910
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= 0.236929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117988 3.210612
2 0.222430 6.052625
3 0.236929 6.447166
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 -7.797154513319203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2060 %
Double Excitation Contribution : 10.7940 %
||T1||/||T2|| : 2.8748
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 | | 0.886069 |
| 1 1 | 2 2 | 24 | | -0.220218 |
| 1 1 | 3 2 | 25 | | 0.216355 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.125955 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.167982 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.143474 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.070976 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.147015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.188898
Printed all double excitations greater than 0.065708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8755 %
Double Excitation Contribution : 9.1245 %
||T1||/||T2|| : 3.1559
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 | | 0.772031 |
| 1 1 | 3 2 | 25 | | 0.548454 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.088404 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.068153 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.117154 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.118562 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091218 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.062203 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.117862 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.064222 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.088358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.190657
Printed all double excitations greater than 0.060414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7249 %
Double Excitation Contribution : 9.2751 %
||T1||/||T2|| : 3.1276
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 | | -0.324291 |
| 1 1 | 2 2 | 24 | | -0.489788 |
| 1 1 | 3 2 | 25 | | 0.731993 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.120825 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.075411 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.095269 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.089152 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.085090 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.103734 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.125370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.190499
Printed all double excitations greater than 0.060910
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= 0.222430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117989 3.210635
2 0.222430 6.052628
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 -7.811653529593655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2060 %
Double Excitation Contribution : 10.7940 %
||T1||/||T2|| : 2.8748
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 | | 0.886069 |
| 1 1 | 2 2 | 24 | | -0.220218 |
| 1 1 | 3 2 | 25 | | 0.216356 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.125955 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.167982 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.143474 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.070976 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.147015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.188898
Printed all double excitations greater than 0.065708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8755 %
Double Excitation Contribution : 9.1245 %
||T1||/||T2|| : 3.1559
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 | | 0.772031 |
| 1 1 | 3 2 | 25 | | 0.548454 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.088404 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.068153 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.117154 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.118562 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091218 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.062203 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.117862 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.064222 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.088358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.190657
Printed all double excitations greater than 0.060414
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117994 3.210790
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.916089155878333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2060 %
Double Excitation Contribution : 10.7940 %
||T1||/||T2|| : 2.8748
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 | | 0.886069 |
| 1 1 | 2 2 | 24 | | -0.220218 |
| 1 1 | 3 2 | 25 | | 0.216356 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.125955 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.167982 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.143474 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.070976 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.147015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.188898
Printed all double excitations greater than 0.065708
--------------------------
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= 0.230634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1031120220 2.8058208468
2 0.2000881993 5.4446768668
3 0.2306020909 6.2750020962
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.930971501324254
@@ 1 2 -7.833995324015977
@@ 1 3 -7.803481432367194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5761 %
Double Excitation Contribution (+/-): 0.0059 % / 1.4180 %
||T1||/||T2|| : 8.3204
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 | | 0.876891 |
| 1 1 | 2 2 | 24 | | -0.346368 |
| 1 1 | 4 2 | 26 | | 0.235549 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.042448 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.026504 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.050105 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.028107 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.067830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198571
Printed all double excitations greater than 0.023866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2290 %
Double Excitation Contribution (+/-): 0.0018 % / 1.7692 %
||T1||/||T2|| : 7.4474
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 | | 0.248023 |
| 1 1 | 2 2 | 24 | | 0.726642 |
| 1 1 | 3 2 | 25 | | 0.539031 |
| 1 1 | 4 2 | 26 | | -0.228233 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.067741 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.040888 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.034666 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.030636 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.026858 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.049188 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.030109 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.041022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198221
Printed all double excitations greater than 0.026616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8181 %
Double Excitation Contribution (+/-): 0.0024 % / 2.1794 %
||T1||/||T2|| : 6.6957
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 | | -0.349943 |
| 1 1 | 2 2 | 24 | | -0.205095 |
| 1 1 | 3 2 | 25 | | 0.672111 |
| 1 1 | 4 2 | 26 | | 0.539565 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.044924 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.036460 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.059007 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.037435 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.052904 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.053322 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.053938 |
| 1 1 1 1 | 9 4 2 2 | 31 26 | (-) 491 | 0.031143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.197806
Printed all double excitations greater than 0.029542
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= 0.230602
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103112 2.805821
2 0.200088 5.444677
3 0.230602 6.275002
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 -7.803481432700019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5761 %
Double Excitation Contribution (+/-): 0.0059 % / 1.4180 %
||T1||/||T2|| : 8.3204
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 | | 0.876891 |
| 1 1 | 2 2 | 24 | | -0.346368 |
| 1 1 | 4 2 | 26 | | 0.235549 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.042448 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.026504 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.050105 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.028107 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.067830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198571
Printed all double excitations greater than 0.023866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2290 %
Double Excitation Contribution (+/-): 0.0018 % / 1.7692 %
||T1||/||T2|| : 7.4474
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 | | 0.248023 |
| 1 1 | 2 2 | 24 | | 0.726642 |
| 1 1 | 3 2 | 25 | | 0.539031 |
| 1 1 | 4 2 | 26 | | -0.228233 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.067741 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.040888 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.034666 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.030636 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.026858 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.049188 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.030109 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.041022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198221
Printed all double excitations greater than 0.026616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8181 %
Double Excitation Contribution (+/-): 0.0024 % / 2.1794 %
||T1||/||T2|| : 6.6957
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 | | -0.349943 |
| 1 1 | 2 2 | 24 | | -0.205095 |
| 1 1 | 3 2 | 25 | | 0.672111 |
| 1 1 | 4 2 | 26 | | 0.539565 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.044924 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.036460 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.059007 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.037435 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.052904 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.053322 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.053938 |
| 1 1 1 1 | 9 4 2 2 | 31 26 | (-) 491 | 0.031143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.197806
Printed all double excitations greater than 0.029542
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= 0.200088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103112 2.805814
2 0.200088 5.444666
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.833995707643548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5761 %
Double Excitation Contribution (+/-): 0.0059 % / 1.4180 %
||T1||/||T2|| : 8.3204
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 | | 0.876891 |
| 1 1 | 2 2 | 24 | | -0.346368 |
| 1 1 | 4 2 | 26 | | 0.235549 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.042448 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.026504 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.050105 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.028107 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.067830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198571
Printed all double excitations greater than 0.023866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2290 %
Double Excitation Contribution (+/-): 0.0018 % / 1.7692 %
||T1||/||T2|| : 7.4474
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 | | 0.248023 |
| 1 1 | 2 2 | 24 | | 0.726642 |
| 1 1 | 3 2 | 25 | | 0.539031 |
| 1 1 | 4 2 | 26 | | -0.228234 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.067741 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.040888 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.034666 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.030635 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.026858 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.049188 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.030109 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.041022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198221
Printed all double excitations greater than 0.026616
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.103112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103111 2.805792
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 -7.930972573792383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5761 %
Double Excitation Contribution (+/-): 0.0059 % / 1.4180 %
||T1||/||T2|| : 8.3204
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 | | 0.876891 |
| 1 1 | 2 2 | 24 | | -0.346368 |
| 1 1 | 4 2 | 26 | | 0.235549 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.042448 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.026504 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.050105 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.028107 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.067830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198571
Printed all double excitations greater than 0.023866
*******************************************************************************
--------------------------
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= 0.319597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1548767330 4.2144102882
2 0.2414671032 6.5706541196
3 0.3195732160 8.6960295629
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.879206790257810
@@ 2 2 -7.792616420092923
@@ 2 3 -7.714510307338446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8844 %
Double Excitation Contribution : 11.1156 %
||T1||/||T2|| : 2.8278
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 | | 0.809656 |
| 2 1 | 2 2 | 13 | | 0.453612 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.119872 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.128961 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.123192 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.138854 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.074095 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.073458 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.083149 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.079877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.188557
Printed all double excitations greater than 0.066680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8808 %
Double Excitation Contribution : 10.1192 %
||T1||/||T2|| : 2.9803
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 | | -0.485745 |
| 2 1 | 2 2 | 13 | | 0.790905 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.077249 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.079554 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.114956 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.121118 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.123914 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.135767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.189611
Printed all double excitations greater than 0.063621
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7819 %
Double Excitation Contribution : 10.2181 %
||T1||/||T2|| : 2.9642
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 | | 0.930370 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.121000 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.141884 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.135672 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.087212 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.157589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.189507
Printed all double excitations greater than 0.063932
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= 0.319573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154877 4.214410
2 0.241467 6.570654
3 0.319573 8.696030
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 -7.714510306895686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8844 %
Double Excitation Contribution : 11.1156 %
||T1||/||T2|| : 2.8278
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 | | 0.809656 |
| 2 1 | 2 2 | 13 | | 0.453612 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.119872 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.128961 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.123192 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.138854 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.074095 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.073458 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.083149 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.079877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.188557
Printed all double excitations greater than 0.066680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8808 %
Double Excitation Contribution : 10.1192 %
||T1||/||T2|| : 2.9803
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 | | -0.485745 |
| 2 1 | 2 2 | 13 | | 0.790905 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.077249 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.079554 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.114956 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.121118 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.123914 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.135767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.189611
Printed all double excitations greater than 0.063621
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7819 %
Double Excitation Contribution : 10.2181 %
||T1||/||T2|| : 2.9642
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 | | 0.930370 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.121000 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.141884 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.135672 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.087212 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.157589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.189507
Printed all double excitations greater than 0.063932
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= 0.241467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154880 4.214498
2 0.241470 6.570722
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 -7.792613923250837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8845 %
Double Excitation Contribution : 11.1155 %
||T1||/||T2|| : 2.8278
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 | | 0.809667 |
| 2 1 | 2 2 | 13 | | 0.453595 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.119874 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.128962 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.123193 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.138856 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.074093 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.073456 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.083146 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.079874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.188557
Printed all double excitations greater than 0.066680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8807 %
Double Excitation Contribution : 10.1193 %
||T1||/||T2|| : 2.9803
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 | | -0.485728 |
| 2 1 | 2 2 | 13 | | 0.790914 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.077246 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.079551 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.114957 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.121119 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.123916 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.135769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.189611
Printed all double excitations greater than 0.063622
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154883 4.214592
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 -7.879200101616175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8845 %
Double Excitation Contribution : 11.1155 %
||T1||/||T2|| : 2.8278
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 | | 0.809667 |
| 2 1 | 2 2 | 13 | | 0.453595 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.119874 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.128962 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.123193 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.138856 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.074093 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.073456 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.083146 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.079874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.188557
Printed all double excitations greater than 0.066680
*******************************************************************************
--------------------------
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= 0.297411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1444193859 3.9298513960
2 0.2380183181 6.4768079021
3 0.2973849781 8.0922568978
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.889664137447886
@@ 2 2 -7.796065205233083
@@ 2 3 -7.736698545188550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8165 %
Double Excitation Contribution (+/-): 0.0053 % / 2.1782 %
||T1||/||T2|| : 6.6932
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 | | 0.799692 |
| 2 1 | 2 2 | 13 | | 0.508991 |
| 2 1 | 3 2 | 14 | | 0.255191 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.052061 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.057660 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.052983 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.063922 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.031582 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033481 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.034741 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.038431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.197804
Printed all double excitations greater than 0.029553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5090 %
Double Excitation Contribution (+/-): 0.0039 % / 2.4871 %
||T1||/||T2|| : 6.2566
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 | | -0.566034 |
| 2 1 | 2 2 | 13 | | 0.764609 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039689 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046097 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038214 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.050289 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.051801 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.056648 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.051602 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.060634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.197493
Printed all double excitations greater than 0.031566
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7980 %
Double Excitation Contribution (+/-): 0.0032 % / 2.1989 %
||T1||/||T2|| : 6.6643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | -0.280878 |
| 2 1 | 3 2 | 14 | | 0.930396 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031388 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.062968 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.063158 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.055092 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.065073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.197786
Printed all double excitations greater than 0.029679
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= 0.297385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144419 3.929851
2 0.238018 6.476808
3 0.297385 8.092257
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 -7.736698545533429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8165 %
Double Excitation Contribution (+/-): 0.0053 % / 2.1782 %
||T1||/||T2|| : 6.6932
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 | | 0.799692 |
| 2 1 | 2 2 | 13 | | 0.508991 |
| 2 1 | 3 2 | 14 | | 0.255191 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.052061 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.057660 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.052983 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.063922 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.031582 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033481 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.034741 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.038431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.197804
Printed all double excitations greater than 0.029553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5090 %
Double Excitation Contribution (+/-): 0.0039 % / 2.4871 %
||T1||/||T2|| : 6.2566
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 | | -0.566034 |
| 2 1 | 2 2 | 13 | | 0.764609 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039689 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046097 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038214 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.050289 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.051801 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.056648 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.051602 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.060634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.197493
Printed all double excitations greater than 0.031566
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7980 %
Double Excitation Contribution (+/-): 0.0032 % / 2.1989 %
||T1||/||T2|| : 6.6643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | -0.280878 |
| 2 1 | 3 2 | 14 | | 0.930396 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031388 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.062968 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.063158 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.055092 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.065073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.197786
Printed all double excitations greater than 0.029679
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= 0.238018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144419 3.929842
2 0.238018 6.476791
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 -7.796065814997866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8165 %
Double Excitation Contribution (+/-): 0.0053 % / 2.1782 %
||T1||/||T2|| : 6.6932
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 | | 0.799695 |
| 2 1 | 2 2 | 13 | | 0.508987 |
| 2 1 | 3 2 | 14 | | 0.255190 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.052061 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.057660 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.052983 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.063922 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.031581 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033481 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.034741 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.038431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.197804
Printed all double excitations greater than 0.029553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5090 %
Double Excitation Contribution (+/-): 0.0039 % / 2.4871 %
||T1||/||T2|| : 6.2566
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 | | -0.566029 |
| 2 1 | 2 2 | 13 | | 0.764612 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039689 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046097 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038214 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.050288 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.051801 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.056648 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.051602 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.060634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.197493
Printed all double excitations greater than 0.031566
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144418 3.929827
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 -7.889665028506188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8165 %
Double Excitation Contribution (+/-): 0.0053 % / 2.1782 %
||T1||/||T2|| : 6.6932
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 | | 0.799695 |
| 2 1 | 2 2 | 13 | | 0.508987 |
| 2 1 | 3 2 | 14 | | 0.255190 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.052061 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.057660 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.052983 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.063922 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.031581 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033481 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.034741 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.038431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.197804
Printed all double excitations greater than 0.029553
*******************************************************************************
--------------------------
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= 0.319597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1548767330 4.2144102882
2 0.2414671032 6.5706541196
3 0.3195732160 8.6960295629
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.879206790257811
@@ 3 2 -7.792616420092924
@@ 3 3 -7.714510307338447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8844 %
Double Excitation Contribution : 11.1156 %
||T1||/||T2|| : 2.8278
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 | | 0.809656 |
| 3 1 | 2 2 | 13 | | 0.453612 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.119872 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.128961 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.123192 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.138854 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.074095 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.073458 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.083149 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.079877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.188557
Printed all double excitations greater than 0.066680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8808 %
Double Excitation Contribution : 10.1192 %
||T1||/||T2|| : 2.9803
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 | | -0.485745 |
| 3 1 | 2 2 | 13 | | 0.790905 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.077249 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.079554 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.114956 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.121118 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.123914 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.135767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.189611
Printed all double excitations greater than 0.063621
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7819 %
Double Excitation Contribution : 10.2181 %
||T1||/||T2|| : 2.9642
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 | | 0.930370 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.121000 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.141884 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.135672 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.087212 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.157589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.189507
Printed all double excitations greater than 0.063932
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= 0.319573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154877 4.214410
2 0.241467 6.570654
3 0.319573 8.696030
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 -7.714510306895686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8844 %
Double Excitation Contribution : 11.1156 %
||T1||/||T2|| : 2.8278
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 | | 0.809656 |
| 3 1 | 2 2 | 13 | | 0.453612 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.119872 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.128961 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.123192 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.138854 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.074095 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.073458 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.083149 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.079877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.188557
Printed all double excitations greater than 0.066680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8808 %
Double Excitation Contribution : 10.1192 %
||T1||/||T2|| : 2.9803
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 | | -0.485745 |
| 3 1 | 2 2 | 13 | | 0.790905 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.077249 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.079554 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.114956 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.121118 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.123914 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.135767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.189611
Printed all double excitations greater than 0.063621
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7819 %
Double Excitation Contribution : 10.2181 %
||T1||/||T2|| : 2.9642
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 | | 0.930370 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.121000 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.141884 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.135672 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.087212 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.157589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.189507
Printed all double excitations greater than 0.063932
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= 0.241467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154880 4.214498
2 0.241470 6.570722
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 -7.792613923250839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8845 %
Double Excitation Contribution : 11.1155 %
||T1||/||T2|| : 2.8278
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 | | 0.809667 |
| 3 1 | 2 2 | 13 | | 0.453595 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.119874 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.128962 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.123193 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.138856 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.074093 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.073456 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.083146 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.079874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.188557
Printed all double excitations greater than 0.066680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8807 %
Double Excitation Contribution : 10.1193 %
||T1||/||T2|| : 2.9803
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 | | -0.485728 |
| 3 1 | 2 2 | 13 | | 0.790914 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.077246 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.079551 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.114957 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.121119 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.123916 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.135769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.189611
Printed all double excitations greater than 0.063622
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154883 4.214592
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 -7.879200101616174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8845 %
Double Excitation Contribution : 11.1155 %
||T1||/||T2|| : 2.8278
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 | | 0.809667 |
| 3 1 | 2 2 | 13 | | 0.453595 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.119874 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.128962 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.123193 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.138856 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.074093 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.073456 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.083146 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.079874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.188557
Printed all double excitations greater than 0.066680
*******************************************************************************
--------------------------
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= 0.297411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1444193859 3.9298513960
2 0.2380183181 6.4768079021
3 0.2973849781 8.0922568978
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.889664137447884
@@ 3 2 -7.796065205233084
@@ 3 3 -7.736698545188550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8165 %
Double Excitation Contribution (+/-): 0.0053 % / 2.1782 %
||T1||/||T2|| : 6.6932
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 | | 0.799692 |
| 3 1 | 2 2 | 13 | | 0.508991 |
| 3 1 | 3 2 | 14 | | 0.255191 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.052061 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.057660 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.052983 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.063922 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.031582 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033481 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.034741 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.038431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.197804
Printed all double excitations greater than 0.029553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5090 %
Double Excitation Contribution (+/-): 0.0039 % / 2.4871 %
||T1||/||T2|| : 6.2566
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 | | -0.566034 |
| 3 1 | 2 2 | 13 | | 0.764609 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039689 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046097 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038214 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.050289 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.051801 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.056648 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.051602 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.060634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.197493
Printed all double excitations greater than 0.031566
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7980 %
Double Excitation Contribution (+/-): 0.0032 % / 2.1989 %
||T1||/||T2|| : 6.6643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | -0.280878 |
| 3 1 | 3 2 | 14 | | 0.930396 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031388 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.062968 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.063158 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.055092 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.065073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.197786
Printed all double excitations greater than 0.029679
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= 0.297385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144419 3.929851
2 0.238018 6.476808
3 0.297385 8.092257
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 -7.736698545533429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8165 %
Double Excitation Contribution (+/-): 0.0053 % / 2.1782 %
||T1||/||T2|| : 6.6932
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 | | 0.799692 |
| 3 1 | 2 2 | 13 | | 0.508991 |
| 3 1 | 3 2 | 14 | | 0.255191 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.052061 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.057660 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.052983 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.063922 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.031582 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033481 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.034741 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.038431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.197804
Printed all double excitations greater than 0.029553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5090 %
Double Excitation Contribution (+/-): 0.0039 % / 2.4871 %
||T1||/||T2|| : 6.2566
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 | | -0.566034 |
| 3 1 | 2 2 | 13 | | 0.764609 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039689 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046097 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038214 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.050289 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.051801 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.056648 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.051602 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.060634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.197493
Printed all double excitations greater than 0.031566
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7980 %
Double Excitation Contribution (+/-): 0.0032 % / 2.1989 %
||T1||/||T2|| : 6.6643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | -0.280878 |
| 3 1 | 3 2 | 14 | | 0.930396 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031388 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.062968 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.063158 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.055092 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.065073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.197786
Printed all double excitations greater than 0.029679
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= 0.238018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144419 3.929842
2 0.238018 6.476791
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 -7.796065814997868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8165 %
Double Excitation Contribution (+/-): 0.0053 % / 2.1782 %
||T1||/||T2|| : 6.6932
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 | | 0.799695 |
| 3 1 | 2 2 | 13 | | 0.508987 |
| 3 1 | 3 2 | 14 | | 0.255190 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.052061 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.057660 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.052983 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.063922 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.031581 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033481 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.034741 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.038431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.197804
Printed all double excitations greater than 0.029553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5090 %
Double Excitation Contribution (+/-): 0.0039 % / 2.4871 %
||T1||/||T2|| : 6.2566
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 | | -0.566029 |
| 3 1 | 2 2 | 13 | | 0.764612 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039689 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046097 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038214 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.050288 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.051801 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.056648 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.051602 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.060634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.197493
Printed all double excitations greater than 0.031566
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144418 3.929827
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 -7.889665028506188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8165 %
Double Excitation Contribution (+/-): 0.0053 % / 2.1782 %
||T1||/||T2|| : 6.6932
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 | | 0.799695 |
| 3 1 | 2 2 | 13 | | 0.508987 |
| 3 1 | 3 2 | 14 | | 0.255190 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.052061 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.057660 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.052983 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.063922 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.031581 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033481 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.034741 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.038431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.197804
Printed all double excitations greater than 0.029553
*******************************************************************************
--------------------------
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= 0.663651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3152537464 8.5784908171
2 0.5453386438 14.8394193611
3 0.6614226913 17.9982269781
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.718829776899172
@@ 4 2 -7.488744879503022
@@ 4 3 -7.372660832008641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5086 %
Double Excitation Contribution : 10.4914 %
||T1||/||T2|| : 2.9209
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 | | 0.943291 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.133143 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.144409 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.138928 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.073783 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.157800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.189218
Printed all double excitations greater than 0.064781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7007 %
Double Excitation Contribution : 99.2993 %
||T1||/||T2|| : 0.0840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 2 | 7 | | 0.083005 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.460460 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.368522 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.316303 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.368523 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.236004 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.223135 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.316303 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.223135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9197
Printed all single excitations greater than 0.016742
Printed all double excitations greater than 0.199298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6978 %
Double Excitation Contribution : 98.3022 %
||T1||/||T2|| : 0.1314
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 | | -0.036609 |
| 4 1 | 3 2 | 7 | | 0.124997 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.532697 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.541189 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.327579 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.327576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8990
Printed all single excitations greater than 0.026060
Printed all double excitations greater than 0.198295
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= 0.661423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315254 8.578492
2 0.545340 14.839456
3 0.661424 17.998263
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.372659525671228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5086 %
Double Excitation Contribution : 10.4914 %
||T1||/||T2|| : 2.9209
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 | | 0.943291 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.133143 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.144409 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.138928 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.073783 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.157800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.189218
Printed all double excitations greater than 0.064781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7007 %
Double Excitation Contribution : 99.2993 %
||T1||/||T2|| : 0.0840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 2 | 7 | | 0.083005 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.460460 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.368522 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.316303 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.368523 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.236004 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.223135 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.316303 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.223135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9197
Printed all single excitations greater than 0.016742
Printed all double excitations greater than 0.199298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6978 %
Double Excitation Contribution : 98.3022 %
||T1||/||T2|| : 0.1314
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 | | -0.036609 |
| 4 1 | 3 2 | 7 | | 0.124997 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.532697 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.541189 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.327579 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.327576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8990
Printed all single excitations greater than 0.026060
Printed all double excitations greater than 0.198295
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= 0.545340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315257 8.578575
2 0.545408 14.841315
Converged root to diff. -0.000068 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.488675214023376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5086 %
Double Excitation Contribution : 10.4914 %
||T1||/||T2|| : 2.9209
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 | | 0.943291 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.133144 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.144410 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.138928 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.073783 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.157801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.189218
Printed all double excitations greater than 0.064781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7012 %
Double Excitation Contribution : 99.2988 %
||T1||/||T2|| : 0.0840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 2 | 7 | | 0.083033 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.460454 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.368501 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.316328 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.368502 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.235993 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.223140 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.316329 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.223140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9197
Printed all single excitations greater than 0.016747
Printed all double excitations greater than 0.199298
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315262 8.578726
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 -7.718821152342262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5144 %
Double Excitation Contribution : 10.4856 %
||T1||/||T2|| : 2.9218
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 | | 0.943322 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.133074 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.144354 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.138894 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.073761 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.157780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.189224
Printed all double excitations greater than 0.064763
*******************************************************************************
--------------------------
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= 0.643896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3151285805 8.5750848793
2 0.5393073189 14.6752986619
3 0.6416520077 17.4602393113
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.718954942815459
@@ 4 2 -7.494776204404828
@@ 4 3 -7.392431515580530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3936 %
Double Excitation Contribution (+/-): 0.0030 % / 2.6034 %
||T1||/||T2|| : 6.1129
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 | | 0.983680 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.068477 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.074463 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.070843 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.038226 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.082037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.197376
Printed all double excitations greater than 0.032288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0051 % / 99.9949 %
||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 | -0.467039 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.373351 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.332480 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.373351 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.245859 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.239848 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.332480 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.239848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
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 : 17.4602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4140 %
Double Excitation Contribution (+/-): 0.0033 % / 99.5828 %
||T1||/||T2|| : 0.0645
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 | | -0.046450 |
| 4 1 | 3 2 | 7 | | 0.043927 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.527875 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.374782 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.527875 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.374782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9178
Printed all single excitations greater than 0.012869
Printed all double excitations greater than 0.199586
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= 0.641652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315129 8.575084
2 0.539309 14.675337
3 0.641653 17.460275
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.392430189524739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3936 %
Double Excitation Contribution (+/-): 0.0030 % / 2.6034 %
||T1||/||T2|| : 6.1129
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 | | 0.983680 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.068477 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.074463 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.070843 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.038226 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.082037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.197376
Printed all double excitations greater than 0.032288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0051 % / 99.9949 %
||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 | -0.467039 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.373351 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.332480 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.373351 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.245859 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.239848 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.332480 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.239848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
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 : 17.4603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4140 %
Double Excitation Contribution (+/-): 0.0033 % / 99.5828 %
||T1||/||T2|| : 0.0645
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 | | -0.046450 |
| 4 1 | 3 2 | 7 | | 0.043927 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.527875 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.374782 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.527875 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.374782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9178
Printed all single excitations greater than 0.012869
Printed all double excitations greater than 0.199586
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= 0.539309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315127 8.575034
2 0.539372 14.677046
Converged root to diff. -0.000063 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.494712004821840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3936 %
Double Excitation Contribution (+/-): 0.0030 % / 2.6034 %
||T1||/||T2|| : 6.1129
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 | | 0.983680 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.068477 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.074463 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.070843 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.038226 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.082037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.197376
Printed all double excitations greater than 0.032288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0051 % / 99.9949 %
||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 | -0.467024 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.373332 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.332501 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.373332 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.245855 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.239860 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.332501 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.239860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
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= 0.315127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315123 8.574934
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 -7.718960501961981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3936 %
Double Excitation Contribution (+/-): 0.0030 % / 2.6034 %
||T1||/||T2|| : 6.1129
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 | | 0.983680 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.068477 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.074463 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.070843 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.038226 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.082037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.197376
Printed all double excitations greater than 0.032288
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9811688097
Total MP2 energy: -8.0228209313
Total CC2 energy: -8.0230182797
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1274358 | 3.46771 | 27968.934 | 95.29 |
| ^1A1 | 2 | 0.2305633 | 6.27395 | 50602.804 | 96.29 |
| ^1A1 | 3 | 0.2433613 | 6.62220 | 53411.633 | 95.43 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1061611 | 2.88879 | 23299.675 | 99.47 |
| ^3A1 | 2 | 0.2030506 | 5.52529 | 44564.444 | 99.26 |
| ^3A1 | 3 | 0.2353978 | 6.40550 | 51663.836 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1640165 | 4.46312 | 35997.464 | 94.69 |
| ^1B1 | 2 | 0.2487069 | 6.76766 | 54584.849 | 95.10 |
| ^1B1 | 3 | 0.3289402 | 8.95092 | 72194.036 | 95.77 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1514035 | 4.11990 | 33229.221 | 99.30 |
| ^3B1 | 2 | 0.2443903 | 6.65020 | 53637.470 | 98.92 |
| ^3B1 | 3 | 0.3035605 | 8.26030 | 66623.839 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1640165 | 4.46312 | 35997.464 | 94.69 |
| ^1B2 | 2 | 0.2487069 | 6.76766 | 54584.849 | 95.10 |
| ^1B2 | 3 | 0.3289402 | 8.95092 | 72194.036 | 95.77 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1514035 | 4.11990 | 33229.221 | 99.30 |
| ^3B2 | 2 | 0.2443903 | 6.65020 | 53637.470 | 98.92 |
| ^3B2 | 3 | 0.3035605 | 8.26030 | 66623.839 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3234019 | 8.80021 | 70978.506 | 94.90 |
| ^1A2 | 2 | 0.6391736 | 17.39280 | 140282.393 | 0.10 |
| ^1A2 | 3 | 0.7234433 | 19.68589 | 158777.443 | 2.20 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3246288 | 8.83360 | 71247.792 | 99.10 |
| ^3A2 | 2 | 0.6388343 | 17.38357 | 140207.922 | 0.00 |
| ^3A2 | 3 | 0.7236340 | 19.69108 | 158819.309 | 1.26 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8955824365
2 ^1A1 -7.7924549362
3 ^1A1 -7.7796569719
1 ^3A1 -7.9168571486
2 ^3A1 -7.8199677290
3 ^3A1 -7.7876205203
1 ^1B1 -7.8590017637
2 ^1B1 -7.7743114048
3 ^1B1 -7.6940780476
1 ^3B1 -7.8716148085
2 ^3B1 -7.7786279806
3 ^3B1 -7.7194577325
1 ^1B2 -7.8590017637
2 ^1B2 -7.7743114048
3 ^1B2 -7.6940780476
1 ^3B2 -7.8716148085
2 ^3B2 -7.7786279806
3 ^3B2 -7.7194577325
1 ^1A2 -7.6996164069
2 ^1A2 -7.3838446617
3 ^1A2 -7.2995750132
1 ^3A2 -7.6983894519
2 ^3A2 -7.3841839757
3 ^3A2 -7.2993842578
Total SCF energy: -7.9811688097
Total RSTAR energy: -8.0230182797
Total CCSD energy: -8.0340017446
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1182563 | 3.21792 | 25954.249 | 89.36 |
| ^1A1 | 2 | 0.2224268 | 6.05254 | 48817.032 | 90.93 |
| ^1A1 | 3 | 0.2370383 | 6.45014 | 52023.888 | 90.82 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1031610 | 2.80715 | 22641.214 | 98.59 |
| ^3A1 | 2 | 0.2000730 | 5.44426 | 43910.946 | 98.25 |
| ^3A1 | 3 | 0.2306344 | 6.27588 | 50618.410 | 97.84 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1550094 | 4.21802 | 34020.641 | 88.99 |
| ^1B1 | 2 | 0.2415596 | 6.57317 | 53016.205 | 89.97 |
| ^1B1 | 3 | 0.3195968 | 8.69667 | 70143.395 | 89.86 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1444893 | 3.93175 | 31711.743 | 97.84 |
| ^3B1 | 2 | 0.2380673 | 6.47814 | 52249.733 | 97.53 |
| ^3B1 | 3 | 0.2974106 | 8.09295 | 65274.072 | 97.82 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1550094 | 4.21802 | 34020.641 | 88.99 |
| ^1B2 | 2 | 0.2415596 | 6.57317 | 53016.205 | 89.97 |
| ^1B2 | 3 | 0.3195968 | 8.69667 | 70143.395 | 89.86 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1444893 | 3.93175 | 31711.743 | 97.84 |
| ^3B2 | 2 | 0.2380673 | 6.47814 | 52249.733 | 97.53 |
| ^3B2 | 3 | 0.2974106 | 8.09295 | 65274.072 | 97.82 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3153020 | 8.57980 | 69200.795 | 89.60 |
| ^1A2 | 2 | 0.5476468 | 14.90223 | 120194.574 | 0.72 |
| ^1A2 | 3 | 0.6636511 | 18.05886 | 145654.575 | 1.77 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3151515 | 8.57571 | 69167.756 | 97.42 |
| ^3A2 | 2 | 0.5417000 | 14.74041 | 118889.400 | 0.00 |
| ^3A2 | 3 | 0.6438961 | 17.52130 | 141318.848 | 0.42 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.9157454834
2 ^1A1 -7.8115749801
3 ^1A1 -7.7969634666
1 ^3A1 -7.9308407800
2 ^3A1 -7.8339287511
3 ^3A1 -7.8033672984
1 ^1B1 -7.8789922955
2 ^1B1 -7.7924421380
3 ^1B1 -7.7144049172
1 ^3B1 -7.8895124119
2 ^3B1 -7.7959344438
3 ^3B1 -7.7365911872
1 ^1B2 -7.8789922955
2 ^1B2 -7.7924421380
3 ^1B2 -7.7144049172
1 ^3B2 -7.8895124119
2 ^3B2 -7.7959344438
3 ^3B2 -7.7365911872
1 ^1A2 -7.7186997216
2 ^1A2 -7.4863549651
3 ^1A2 -7.3703506658
1 ^3A2 -7.7188502551
2 ^3A2 -7.4923017744
3 ^3A2 -7.3901056897
Total SCF energy: -7.9811688097
Total RSTAR energy: -8.0340017446
Total CC3 energy: -8.0340835233
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1179944 | 3.21079 | 25896.770 | 89.21 |
| ^1A1 | 2 | 0.2224300 | 6.05263 | 48817.740 | 90.88 |
| ^1A1 | 3 | 0.2369290 | 6.44717 | 51999.907 | 90.72 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1031109 | 2.80579 | 22630.237 | 98.58 |
| ^3A1 | 2 | 0.2000878 | 5.44467 | 43914.199 | 98.23 |
| ^3A1 | 3 | 0.2306021 | 6.27500 | 50611.308 | 97.82 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1548834 | 4.21459 | 33992.982 | 88.88 |
| ^1B1 | 2 | 0.2414696 | 6.57072 | 52996.451 | 89.88 |
| ^1B1 | 3 | 0.3195732 | 8.69603 | 70138.213 | 89.78 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1444185 | 3.92983 | 31696.196 | 97.82 |
| ^3B1 | 2 | 0.2380177 | 6.47679 | 52238.848 | 97.51 |
| ^3B1 | 3 | 0.2973850 | 8.09226 | 65268.458 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1548834 | 4.21459 | 33992.982 | 88.88 |
| ^1B2 | 2 | 0.2414696 | 6.57072 | 52996.451 | 89.88 |
| ^1B2 | 3 | 0.3195732 | 8.69603 | 70138.213 | 89.78 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1444185 | 3.92983 | 31696.196 | 97.82 |
| ^3B2 | 2 | 0.2380177 | 6.47679 | 52238.848 | 97.51 |
| ^3B2 | 3 | 0.2973850 | 8.09226 | 65268.458 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3152624 | 8.57873 | 69192.092 | 89.51 |
| ^1A2 | 2 | 0.5454083 | 14.84132 | 119703.287 | 0.70 |
| ^1A2 | 3 | 0.6614240 | 17.99826 | 145165.787 | 1.70 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3151230 | 8.57493 | 69161.508 | 97.39 |
| ^3A2 | 2 | 0.5393715 | 14.67705 | 118378.364 | 0.00 |
| ^3A2 | 3 | 0.6416533 | 17.46028 | 140826.628 | 0.41 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.9160891559
2 ^1A1 -7.8116535296
3 ^1A1 -7.7971545133
1 ^3A1 -7.9309725738
2 ^3A1 -7.8339957076
3 ^3A1 -7.8034814327
1 ^1B1 -7.8792001016
2 ^1B1 -7.7926139233
3 ^1B1 -7.7145103069
1 ^3B1 -7.8896650285
2 ^3B1 -7.7960658150
3 ^3B1 -7.7366985455
1 ^1B2 -7.8792001016
2 ^1B2 -7.7926139233
3 ^1B2 -7.7145103069
1 ^3B2 -7.8896650285
2 ^3B2 -7.7960658150
3 ^3B2 -7.7366985455
1 ^1A2 -7.7188211523
2 ^1A2 -7.4886752140
3 ^1A2 -7.3726595257
1 ^3A2 -7.7189605020
2 ^3A2 -7.4947120048
3 ^3A2 -7.3924301895
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 611.312 103.811
Date and time (Linux) : Wed Oct 9 17:26:23 2019
Host name : nazare062.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 10 minutes 12 seconds
Total wall time used in DALTON: 1 minute 44 seconds
Date and time (Linux) : Wed Oct 9 17:26:23 2019
Host name : nazare062.cluster
Reference in New Issue Copy Permalink