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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 17:26:09 2019
Host name : nazare087.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
1 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 3.500
*******************************************************************
*********** 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 0.27 seconds
Total CPU time used in HERMIT: 0.29 seconds
Total wall time used in HERMIT: 0.06 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 17:26:09 2019
Host name : nazare087.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 50 | 24 11 11 4
@ Number of basis functions 50 | 24 11 11 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 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 : 0.180 0.025
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.981168809724
@ Nuclear repulsion: 0.857142857143
@ Electronic energy: -8.838311666867
@ Final gradient norm: 0.000000274724
Date and time (Linux) : Wed Oct 9 17:26:09 2019
Host name : nazare087.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 : 0.24 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 17:26:09 2019
Host name : nazare087.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4690
In total frozen-core per symmetry-class: 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster MP2 energy : -8.0085472174051233
Iter. 1: Coupled cluster CC2 energy : -8.0085426746906823
Iter. 2: Coupled cluster CC2 energy : -8.0086923201128819
Iter. 3: Coupled cluster CC2 energy : -8.0087042825252368
Iter. 4: Coupled cluster CC2 energy : -8.0087016065706251
Iter. 5: Coupled cluster CC2 energy : -8.0087026455694978
Iter. 6: Coupled cluster CC2 energy : -8.0087027954217742
Iter. 7: Coupled cluster CC2 energy : -8.0087027591112108
Iter. 8: Coupled cluster CC2 energy : -8.0087027577796732
CC2 energy converged to within 0.10D-07 is -8.008702757780
Final 2-norm of the CC vector function: 2.45437479D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9811688097
Total MP2 energy: -8.0085472174
Total CC2 energy: -8.0087027578
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 417
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1284246158 3.4946115626
2 0.2306215687 6.2755321128
3 0.2438357785 6.6351090516
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.880278141978469
@@ 1 2 -7.778081189087391
@@ 1 3 -7.764866979328254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3033 %
Double Excitation Contribution : 4.6967 %
||T1||/||T2|| : 4.5046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.922932 |
| 1 1 | 2 1 | 2 | | -0.210204 |
| 1 1 | 3 1 | 3 | | 0.216870 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.107038 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.122438 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.080630 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.078841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.195247
Printed all double excitations greater than 0.043344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2882 %
Double Excitation Contribution : 3.7118 %
||T1||/||T2|| : 5.0933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.807745 |
| 1 1 | 3 1 | 3 | | 0.548818 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.058263 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.039165 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.085128 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.092534 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.048436 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.060120 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.045225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.196253
Printed all double excitations greater than 0.038532
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4409 %
Double Excitation Contribution : 4.5591 %
||T1||/||T2|| : 4.5754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.307807 |
| 1 1 | 2 1 | 2 | | -0.492431 |
| 1 1 | 3 1 | 3 | | 0.769620 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.111028 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.059260 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.072575 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.053600 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.046439 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.067387 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.071861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.195388
Printed all double excitations greater than 0.042704
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 812
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1069251751 2.9095820211
2 0.2031053769 5.5267784468
3 0.2356093771 6.4112572838
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.901777582687973
@@ 1 2 -7.805597380848625
@@ 1 3 -7.773093380676026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4772 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5228 %
||T1||/||T2|| : 13.7935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.868117 |
| 1 1 | 2 1 | 2 | | -0.365386 |
| 1 1 | 4 1 | 4 | | 0.261930 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.029914 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.017803 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032190 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.015433 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.038624 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.014783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199476
Printed all double excitations greater than 0.014462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2571 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7429 %
||T1||/||T2|| : 11.5588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.315899 |
| 1 1 | 2 1 | 2 | | 0.714773 |
| 1 1 | 3 1 | 3 | | 0.529279 |
| 1 1 | 4 1 | 4 | | -0.222301 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051869 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.027169 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026162 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.030039 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.021934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199256
Printed all double excitations greater than 0.017239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1467 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8533 %
||T1||/||T2|| : 10.7792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.348569 |
| 1 1 | 3 1 | 3 | | 0.651565 |
| 1 1 | 4 1 | 4 | | 0.579838 |
| 1 1 | 8 1 | 8 | | -0.212575 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038334 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.021741 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.039393 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.020221 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.034730 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.031343 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.027396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.199145
Printed all double excitations greater than 0.018475
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1646999113 4.4817125657
2 0.2492713071 6.7830173093
3 0.3291912655 8.9577500044
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.844002846480482
@@ 2 2 -7.759431450705433
@@ 2 3 -7.679511492267812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6969 %
Double Excitation Contribution : 5.3031 %
||T1||/||T2|| : 4.2257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.851567 |
| 2 1 | 2 1 | 2 | | 0.445165 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.102232 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.099832 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.083908 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.078916 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.057880 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.047367 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.056484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.194625
Printed all double excitations greater than 0.046057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1035 %
Double Excitation Contribution : 4.8965 %
||T1||/||T2|| : 4.4071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.466133 |
| 2 1 | 2 1 | 2 | | 0.835593 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.051128 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.061840 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.044854 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.092714 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.093148 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.082929 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.081332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195042
Printed all double excitations greater than 0.044256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7708 %
Double Excitation Contribution : 4.2292 %
||T1||/||T2|| : 4.7587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.965067 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.043760 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.043179 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.076547 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.087349 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.077160 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.052362 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.084691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195725
Printed all double excitations greater than 0.041130
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1519099661 4.1336804518
2 0.2447180846 6.6591178233
3 0.3038683577 8.2686786313
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.856792791718586
@@ 2 2 -7.763984673175118
@@ 2 3 -7.704834400054345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3065 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6935 %
||T1||/||T2|| : 11.9662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.808698 |
| 2 1 | 2 1 | 2 | | 0.501824 |
| 2 1 | 3 1 | 3 | | 0.270778 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.033862 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037786 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028753 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.034514 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.018955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199305
Printed all double excitations greater than 0.016656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9287 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0713 %
||T1||/||T2|| : 9.6095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.564272 |
| 2 1 | 2 1 | 2 | | 0.769520 |
| 2 1 | 3 1 | 3 | | 0.215811 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034377 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.038621 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.026051 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028948 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.036666 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.038415 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028141 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.032163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198926
Printed all double excitations greater than 0.020701
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1877 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8123 %
||T1||/||T2|| : 11.0503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.322745 |
| 2 1 | 3 1 | 3 | | 0.923342 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.019132 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.022060 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.020184 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.018515 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.039978 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.038691 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029821 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.034069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.199186
Printed all double excitations greater than 0.018025
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1646999113 4.4817125657
2 0.2492713071 6.7830173093
3 0.3291912655 8.9577500044
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.844002846480481
@@ 3 2 -7.759431450705431
@@ 3 3 -7.679511492267812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6969 %
Double Excitation Contribution : 5.3031 %
||T1||/||T2|| : 4.2257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.851567 |
| 3 1 | 2 1 | 2 | | 0.445165 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.102232 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.099832 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.083908 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.078916 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.057880 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.047367 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.056484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.194625
Printed all double excitations greater than 0.046057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1035 %
Double Excitation Contribution : 4.8965 %
||T1||/||T2|| : 4.4071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.466133 |
| 3 1 | 2 1 | 2 | | 0.835593 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.051128 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.061840 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.044854 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.092714 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.093148 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.082929 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.081332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195042
Printed all double excitations greater than 0.044256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7708 %
Double Excitation Contribution : 4.2292 %
||T1||/||T2|| : 4.7587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.965067 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.043760 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.043179 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.076547 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.087349 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.077160 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.052362 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.084691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195725
Printed all double excitations greater than 0.041130
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1519099661 4.1336804518
2 0.2447180846 6.6591178233
3 0.3038683577 8.2686786313
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.856792791718584
@@ 3 2 -7.763984673175119
@@ 3 3 -7.704834400054347
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3065 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6935 %
||T1||/||T2|| : 11.9662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.808698 |
| 3 1 | 2 1 | 2 | | 0.501824 |
| 3 1 | 3 1 | 3 | | 0.270778 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.033862 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037786 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028753 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.034514 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.018955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199305
Printed all double excitations greater than 0.016656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9287 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0713 %
||T1||/||T2|| : 9.6095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.564272 |
| 3 1 | 2 1 | 2 | | 0.769520 |
| 3 1 | 3 1 | 3 | | 0.215811 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034377 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.038621 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.026051 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028948 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.036666 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.038415 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028141 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.032163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198926
Printed all double excitations greater than 0.020701
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1877 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8123 %
||T1||/||T2|| : 11.0503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.322745 |
| 3 1 | 3 1 | 3 | | 0.923342 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.019132 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.022060 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.020184 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.018515 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.039978 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.038691 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029821 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.034069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.199186
Printed all double excitations greater than 0.018025
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3236395743 8.8066808005
2 0.6391737173 17.3928015983
3 0.7234566253 19.6862561913
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.685063183527994
@@ 4 2 -7.369529040482457
@@ 4 3 -7.285246132442271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9073 %
Double Excitation Contribution : 5.0927 %
||T1||/||T2|| : 4.3170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.971606 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.104680 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.103658 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.096495 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.085811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.194841
Printed all double excitations greater than 0.045134
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 : 0.0978 %
Double Excitation Contribution : 99.9022 %
||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 1 | 1 | | 0.031148 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.006255
Printed all double excitations greater than 0.199902
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1477 %
Double Excitation Contribution : 97.8523 %
||T1||/||T2|| : 0.1481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.046750 |
| 4 1 | 2 1 | 2 | | 0.109686 |
| 4 1 | 3 1 | 3 | | -0.085205 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.698454 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.698447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9986
Printed all single excitations greater than 0.029310
Printed all double excitations greater than 0.197841
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no.214
Start vector guessed from diagonal
... selected element no.225
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3248657604 8.8400470232
2 0.6388343040 17.3835656933
3 0.7236369762 19.6911637882
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.683836997370623
@@ 4 2 -7.369868453757190
@@ 4 3 -7.285065781567597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1037 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8963 %
||T1||/||T2|| : 10.5149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.992325 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.044861 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.047157 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.039444 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.020170 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.043376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199102
Printed all double excitations greater than 0.018935
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 1 1 | 1 1 | (-) 1 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2257 %
Double Excitation Contribution (+/-): 0.0000 % / 98.7743 %
||T1||/||T2|| : 0.1114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.093977 |
| 4 1 | 3 1 | 3 | | 0.058494 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.702687 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.702761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.022142
Printed all double excitations greater than 0.198771
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster RSTAR energy : -8.0087027577796732
Iter. 1: Coupled cluster CCSD energy : -8.0142282836845347
Iter. 2: Coupled cluster CCSD energy : -8.0171621496129664
Iter. 3: Coupled cluster CCSD energy : -8.0173008509349533
Iter. 4: Coupled cluster CCSD energy : -8.0173884167779566
Iter. 5: Coupled cluster CCSD energy : -8.0173952540576767
Iter. 6: Coupled cluster CCSD energy : -8.0173949792908985
Iter. 7: Coupled cluster CCSD energy : -8.0173962022855623
Iter. 8: Coupled cluster CCSD energy : -8.0173974805653145
Iter. 9: Coupled cluster CCSD energy : -8.0173973160748488
Iter. 10: Coupled cluster CCSD energy : -8.0173972566452196
Iter. 11: Coupled cluster CCSD energy : -8.0173972499331558
CCSD energy converged to within 0.10D-07 is -8.017397249933
Final 2-norm of the CC vector function: 9.31693565D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9811688097
Total RSTAR energy: -8.0087027578
Total CCSD energy: -8.0173972499
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 417
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1191363344 3.2418645694
2 0.2223199264 6.0496329359
3 0.2374128501 6.4603322794
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.898260915507469
@@ 1 2 -7.795077323491059
@@ 1 3 -7.779984399871133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2295 %
Double Excitation Contribution : 10.7705 %
||T1||/||T2|| : 2.8783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.888152 |
| 1 1 | 2 1 | 2 | | -0.217038 |
| 1 1 | 3 1 | 3 | | 0.212157 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.126206 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.168278 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.143504 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.071194 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.147633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.188923
Printed all double excitations greater than 0.065637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8548 %
Double Excitation Contribution : 9.1452 %
||T1||/||T2|| : 3.1519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.770409 |
| 1 1 | 3 1 | 3 | | 0.550881 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.088344 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.068497 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.117102 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.119260 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090792 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.062230 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.117756 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.064467 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.088869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.190636
Printed all double excitations greater than 0.060482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7369 %
Double Excitation Contribution : 9.2631 %
||T1||/||T2|| : 3.1298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.319129 |
| 1 1 | 2 1 | 2 | | -0.493940 |
| 1 1 | 3 1 | 3 | | 0.731321 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.120511 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.076269 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.095068 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.090136 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.085830 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.103161 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.125467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.190512
Printed all double excitations greater than 0.060871
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 812
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1041271592 2.8334441358
2 0.2000150370 5.4426860199
3 0.2308144483 6.2807806347
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.913270090728188
@@ 1 2 -7.817382212922630
@@ 1 3 -7.786582801604649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5961 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4039 %
||T1||/||T2|| : 8.3803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.877631 |
| 1 1 | 2 1 | 2 | | -0.345360 |
| 1 1 | 4 1 | 4 | | 0.237756 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042781 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.026397 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.049823 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028401 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.067925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198591
Printed all double excitations greater than 0.023697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2271 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7729 %
||T1||/||T2|| : 7.4434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.249565 |
| 1 1 | 2 1 | 2 | | 0.728019 |
| 1 1 | 3 1 | 3 | | 0.538900 |
| 1 1 | 4 1 | 4 | | -0.222385 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067980 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.040933 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034324 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030704 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.027231 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.049407 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.030057 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.041030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198219
Printed all double excitations greater than 0.026630
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8250 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1750 %
||T1||/||T2|| : 6.7065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.348245 |
| 1 1 | 2 1 | 2 | | -0.207377 |
| 1 1 | 3 1 | 3 | | 0.670491 |
| 1 1 | 4 1 | 4 | | 0.541686 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044991 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.036344 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.058977 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.037326 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.053009 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.053260 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.053892 |
| 1 1 1 1 | 9 4 1 1 | 9 4 | (-) 40 | 0.031333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.197813
Printed all double excitations greater than 0.029496
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1555840913 4.2336584856
2 0.2419872278 6.5848074288
3 0.3197327447 8.7003705600
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.861813158621827
@@ 2 2 -7.775410022163118
@@ 2 3 -7.697664505254068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8926 %
Double Excitation Contribution : 11.1074 %
||T1||/||T2|| : 2.8290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.813460 |
| 2 1 | 2 1 | 2 | | 0.447636 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.120353 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.129856 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123395 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.139656 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.073333 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072807 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.082114 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.078995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.188566
Printed all double excitations greater than 0.066656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8642 %
Double Excitation Contribution : 10.1358 %
||T1||/||T2|| : 2.9776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.479191 |
| 2 1 | 2 1 | 2 | | 0.795405 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076233 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.078469 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.115734 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.122218 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.124495 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.136751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.189593
Printed all double excitations greater than 0.063674
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7810 %
Double Excitation Contribution : 10.2190 %
||T1||/||T2|| : 2.9641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.930064 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.120789 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.142103 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.135385 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.087448 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.157717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.189506
Printed all double excitations greater than 0.063934
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1450982635 3.9483245959
2 0.2383835889 6.4867474264
3 0.2976202061 8.0986577779
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.872298986446786
@@ 2 2 -7.779013661052181
@@ 2 3 -7.719777043793627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8296 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1704 %
||T1||/||T2|| : 6.7137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.802980 |
| 2 1 | 2 1 | 2 | | 0.504159 |
| 2 1 | 3 1 | 3 | | 0.256366 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.052211 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058005 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.052998 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.029481 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.064252 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031168 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033171 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.034217 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.038039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.197818
Printed all double excitations greater than 0.029465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5198 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4802 %
||T1||/||T2|| : 6.2705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.561088 |
| 2 1 | 2 1 | 2 | | 0.767793 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039401 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045849 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037899 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.049989 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.051894 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.056930 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.051586 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.060873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.197504
Printed all double excitations greater than 0.031497
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7970 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2030 %
||T1||/||T2|| : 6.6627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.285452 |
| 2 1 | 3 1 | 3 | | 0.929099 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031786 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.062977 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.063265 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.054941 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.065075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197785
Printed all double excitations greater than 0.029685
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1555840913 4.2336584856
2 0.2419872278 6.5848074288
3 0.3197327447 8.7003705600
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.861813158621826
@@ 3 2 -7.775410022163116
@@ 3 3 -7.697664505254069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8926 %
Double Excitation Contribution : 11.1074 %
||T1||/||T2|| : 2.8290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.813460 |
| 3 1 | 2 1 | 2 | | 0.447636 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.120353 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.129856 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123395 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.139656 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.073333 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072807 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.082114 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.078995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.188566
Printed all double excitations greater than 0.066656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8642 %
Double Excitation Contribution : 10.1358 %
||T1||/||T2|| : 2.9776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.479191 |
| 3 1 | 2 1 | 2 | | 0.795405 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076233 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.078469 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.115734 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.122218 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.124495 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.136751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.189593
Printed all double excitations greater than 0.063674
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7810 %
Double Excitation Contribution : 10.2190 %
||T1||/||T2|| : 2.9641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.930064 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.120789 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.142103 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.135385 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.087448 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.157717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.189506
Printed all double excitations greater than 0.063934
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1450982635 3.9483245959
2 0.2383835889 6.4867474264
3 0.2976202061 8.0986577779
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.872298986446786
@@ 3 2 -7.779013661052181
@@ 3 3 -7.719777043793629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8296 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1704 %
||T1||/||T2|| : 6.7137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.802980 |
| 3 1 | 2 1 | 2 | | 0.504159 |
| 3 1 | 3 1 | 3 | | 0.256366 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.052211 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058005 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.052998 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.029481 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.064252 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031168 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033171 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.034217 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.038039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.197818
Printed all double excitations greater than 0.029465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5198 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4802 %
||T1||/||T2|| : 6.2705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.561088 |
| 3 1 | 2 1 | 2 | | 0.767793 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039401 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045849 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037899 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.049989 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.051894 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.056930 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.051586 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.060873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.197504
Printed all double excitations greater than 0.031497
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7970 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2030 %
||T1||/||T2|| : 6.6627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.285452 |
| 3 1 | 3 1 | 3 | | 0.929099 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031786 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.062977 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.063265 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.054941 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.065075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197785
Printed all double excitations greater than 0.029685
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3154005770 8.5824862816
2 0.5467329058 14.8773591587
3 0.6626981833 18.0329348801
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.701996672902169
@@ 4 2 -7.470664344177360
@@ 4 3 -7.354699066665535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5182 %
Double Excitation Contribution : 10.4818 %
||T1||/||T2|| : 2.9224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.943364 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.132957 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.144607 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.138528 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.074018 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.157916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.189228
Printed all double excitations greater than 0.064751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7190 %
Double Excitation Contribution : 99.2810 %
||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 1 | 3 | | 0.084101 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.460253 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.367063 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.318007 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.367062 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.234360 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.223244 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.318006 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.223244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9194
Printed all single excitations greater than 0.016959
Printed all double excitations greater than 0.199280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7577 %
Double Excitation Contribution : 98.2423 %
||T1||/||T2|| : 0.1338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.037148 |
| 4 1 | 3 1 | 3 | | 0.127216 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.532511 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.538333 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.328803 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.328805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8984
Printed all single excitations greater than 0.026516
Printed all double excitations greater than 0.198234
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3152860970 8.5793711213
2 0.5408686745 14.7177853084
3 0.6429801691 17.4963804219
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.702111152942204
@@ 4 2 -7.476528575453003
@@ 4 3 -7.374417080792064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3981 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6019 %
||T1||/||T2|| : 6.1183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.983731 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.068413 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.074595 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.070676 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.038366 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.082118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.197381
Printed all double excitations greater than 0.032261
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.467428 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.371932 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.334584 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.371932 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.243535 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.239846 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.334584 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.239846 |
+=============================================================================+
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 : 17.4964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4154 %
Double Excitation Contribution (+/-): 0.0000 % / 99.5846 %
||T1||/||T2|| : 0.0646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.045955 |
| 4 1 | 3 1 | 3 | | 0.044548 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.525417 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.379259 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.525417 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.379259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9186
Printed all single excitations greater than 0.012890
Printed all double excitations greater than 0.199584
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster RSTAR energy : -8.0173972499331558
Iter. 1: Coupled cluster CC3 energy : -8.0173972610664688
Iter. 2: Coupled cluster CC3 energy : -8.0173972720932216
Iter. 3: Coupled cluster CC3 energy : -8.0173972750162381
CC3 energy converged to within 0.10D-07 is -8.017397275016
Final 2-norm of the CC vector function: 1.00721585D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9811688097
Total RSTAR energy: -8.0173972499
Total CC3 energy: -8.0173972750
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 417
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.237413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1191364193 3.2418668792
2 0.2223199360 6.0496331949
3 0.2374128708 6.4603328435
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.898260855707967
@@ 1 2 -7.795077339058634
@@ 1 3 -7.779984404224078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2295 %
Double Excitation Contribution : 10.7705 %
||T1||/||T2|| : 2.8783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.888152 |
| 1 1 | 2 1 | 2 | | -0.217038 |
| 1 1 | 3 1 | 3 | | 0.212157 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.126206 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.168278 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.143504 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.071194 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.147633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.188923
Printed all double excitations greater than 0.065637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8548 %
Double Excitation Contribution : 9.1452 %
||T1||/||T2|| : 3.1519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.770409 |
| 1 1 | 3 1 | 3 | | 0.550881 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.088344 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.068497 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.117102 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.119260 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090792 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.062230 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.117756 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.064468 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.088869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.190636
Printed all double excitations greater than 0.060482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7369 %
Double Excitation Contribution : 9.2631 %
||T1||/||T2|| : 3.1298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.319129 |
| 1 1 | 2 1 | 2 | | -0.493940 |
| 1 1 | 3 1 | 3 | | 0.731320 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.120511 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.076269 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.095067 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.090136 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.085830 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.103161 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.125467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.190512
Printed all double excitations greater than 0.060871
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= 0.237413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119136 3.241867
2 0.222320 6.049633
3 0.237413 6.460333
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 -7.779984404224078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2295 %
Double Excitation Contribution : 10.7705 %
||T1||/||T2|| : 2.8783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.888152 |
| 1 1 | 2 1 | 2 | | -0.217038 |
| 1 1 | 3 1 | 3 | | 0.212157 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.126206 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.168278 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.143504 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.071194 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.147633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.188923
Printed all double excitations greater than 0.065637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8548 %
Double Excitation Contribution : 9.1452 %
||T1||/||T2|| : 3.1519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.770409 |
| 1 1 | 3 1 | 3 | | 0.550881 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.088344 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.068497 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.117102 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.119260 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090792 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.062230 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.117756 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.064468 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.088869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.190636
Printed all double excitations greater than 0.060482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7369 %
Double Excitation Contribution : 9.2631 %
||T1||/||T2|| : 3.1298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.319129 |
| 1 1 | 2 1 | 2 | | -0.493940 |
| 1 1 | 3 1 | 3 | | 0.731320 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.120511 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.076269 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.095067 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.090136 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.085830 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.103161 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.125467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.190512
Printed all double excitations greater than 0.060871
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= 0.222320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119136 3.241867
2 0.222320 6.049633
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 -7.795077339058633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2295 %
Double Excitation Contribution : 10.7705 %
||T1||/||T2|| : 2.8783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.888152 |
| 1 1 | 2 1 | 2 | | -0.217038 |
| 1 1 | 3 1 | 3 | | 0.212157 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.126206 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.168278 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.143504 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.071194 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.147633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.188923
Printed all double excitations greater than 0.065637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8548 %
Double Excitation Contribution : 9.1452 %
||T1||/||T2|| : 3.1519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.770409 |
| 1 1 | 3 1 | 3 | | 0.550881 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.088344 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.068497 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.117102 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.119260 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090792 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.062230 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.117756 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.064468 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.088869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.190636
Printed all double excitations greater than 0.060482
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119136 3.241867
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.898260855707967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2295 %
Double Excitation Contribution : 10.7705 %
||T1||/||T2|| : 2.8783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.888152 |
| 1 1 | 2 1 | 2 | | -0.217038 |
| 1 1 | 3 1 | 3 | | 0.212157 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.126206 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.168278 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.143504 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.071194 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.147633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.188923
Printed all double excitations greater than 0.065637
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 812
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.230814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1041271366 2.8334435198
2 0.2000151045 5.4426878560
3 0.2308144886 6.2807817299
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.913270138448518
@@ 1 2 -7.817382170529728
@@ 1 3 -7.786582786439349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5961 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4039 %
||T1||/||T2|| : 8.3803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.877631 |
| 1 1 | 2 1 | 2 | | -0.345360 |
| 1 1 | 4 1 | 4 | | 0.237756 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042781 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.026397 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.049823 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028401 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.067925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198591
Printed all double excitations greater than 0.023697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2271 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7729 %
||T1||/||T2|| : 7.4434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.249566 |
| 1 1 | 2 1 | 2 | | 0.728018 |
| 1 1 | 3 1 | 3 | | 0.538900 |
| 1 1 | 4 1 | 4 | | -0.222385 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067980 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.040933 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034324 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030704 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.027231 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.049407 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.030057 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.041030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198219
Printed all double excitations greater than 0.026630
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8250 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1750 %
||T1||/||T2|| : 6.7065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.348245 |
| 1 1 | 2 1 | 2 | | -0.207377 |
| 1 1 | 3 1 | 3 | | 0.670490 |
| 1 1 | 4 1 | 4 | | 0.541686 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044991 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.036344 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.058977 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.037326 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.053009 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.053260 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.053892 |
| 1 1 1 1 | 9 4 1 1 | 9 4 | (-) 40 | 0.031333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.197813
Printed all double excitations greater than 0.029496
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= 0.230814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104127 2.833444
2 0.200015 5.442688
3 0.230814 6.280782
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 -7.786582786439349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5961 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4039 %
||T1||/||T2|| : 8.3803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.877631 |
| 1 1 | 2 1 | 2 | | -0.345360 |
| 1 1 | 4 1 | 4 | | 0.237756 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042781 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.026397 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.049823 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028401 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.067925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198591
Printed all double excitations greater than 0.023697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2271 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7729 %
||T1||/||T2|| : 7.4434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.249566 |
| 1 1 | 2 1 | 2 | | 0.728018 |
| 1 1 | 3 1 | 3 | | 0.538900 |
| 1 1 | 4 1 | 4 | | -0.222385 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067980 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.040933 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034324 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030704 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.027231 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.049407 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.030057 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.041030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198219
Printed all double excitations greater than 0.026630
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8250 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1750 %
||T1||/||T2|| : 6.7065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.348245 |
| 1 1 | 2 1 | 2 | | -0.207377 |
| 1 1 | 3 1 | 3 | | 0.670490 |
| 1 1 | 4 1 | 4 | | 0.541686 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044991 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.036344 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.058977 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.037326 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.053009 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.053260 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.053892 |
| 1 1 1 1 | 9 4 1 1 | 9 4 | (-) 40 | 0.031333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.197813
Printed all double excitations greater than 0.029496
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= 0.200015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104127 2.833444
2 0.200015 5.442688
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 -7.817382170529728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5961 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4039 %
||T1||/||T2|| : 8.3803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.877631 |
| 1 1 | 2 1 | 2 | | -0.345360 |
| 1 1 | 4 1 | 4 | | 0.237756 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042781 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.026397 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.049823 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028401 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.067925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198591
Printed all double excitations greater than 0.023697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2271 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7729 %
||T1||/||T2|| : 7.4434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.249566 |
| 1 1 | 2 1 | 2 | | 0.728018 |
| 1 1 | 3 1 | 3 | | 0.538900 |
| 1 1 | 4 1 | 4 | | -0.222385 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067980 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.040933 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034324 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030704 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.027231 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.049407 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.030057 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.041030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198219
Printed all double excitations greater than 0.026630
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.104127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104127 2.833444
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.913270138448518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5961 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4039 %
||T1||/||T2|| : 8.3803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.877631 |
| 1 1 | 2 1 | 2 | | -0.345360 |
| 1 1 | 4 1 | 4 | | 0.237756 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042781 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.026397 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.049823 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028401 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.067925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198591
Printed all double excitations greater than 0.023697
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.319733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1555841087 4.2336589579
2 0.2419872446 6.5848078866
3 0.3197327594 8.7003709599
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.861813166348571
@@ 2 2 -7.775410030422277
@@ 2 3 -7.697664515639294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8926 %
Double Excitation Contribution : 11.1074 %
||T1||/||T2|| : 2.8290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.813460 |
| 2 1 | 2 1 | 2 | | 0.447636 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.120353 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.129856 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123395 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.139656 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.073333 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072807 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.082114 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.078995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.188566
Printed all double excitations greater than 0.066656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8642 %
Double Excitation Contribution : 10.1358 %
||T1||/||T2|| : 2.9776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.479191 |
| 2 1 | 2 1 | 2 | | 0.795405 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076233 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.078469 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.115734 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.122218 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.124495 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.136751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.189593
Printed all double excitations greater than 0.063674
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7810 %
Double Excitation Contribution : 10.2190 %
||T1||/||T2|| : 2.9641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.930064 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.120789 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.142103 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.135385 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.087448 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.157717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.189506
Printed all double excitations greater than 0.063934
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= 0.319733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155584 4.233659
2 0.241987 6.584808
3 0.319733 8.700371
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 -7.697664515639294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8926 %
Double Excitation Contribution : 11.1074 %
||T1||/||T2|| : 2.8290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.813460 |
| 2 1 | 2 1 | 2 | | 0.447636 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.120353 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.129856 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123395 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.139656 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.073333 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072807 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.082114 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.078995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.188566
Printed all double excitations greater than 0.066656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8642 %
Double Excitation Contribution : 10.1358 %
||T1||/||T2|| : 2.9776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.479191 |
| 2 1 | 2 1 | 2 | | 0.795405 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076233 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.078469 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.115734 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.122218 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.124495 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.136751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.189593
Printed all double excitations greater than 0.063674
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7810 %
Double Excitation Contribution : 10.2190 %
||T1||/||T2|| : 2.9641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.930064 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.120789 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.142103 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.135385 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.087448 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.157717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.189506
Printed all double excitations greater than 0.063934
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= 0.241987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155584 4.233659
2 0.241987 6.584808
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.775410030422277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8926 %
Double Excitation Contribution : 11.1074 %
||T1||/||T2|| : 2.8290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.813460 |
| 2 1 | 2 1 | 2 | | 0.447636 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.120353 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.129856 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123395 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.139656 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.073333 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072807 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.082114 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.078995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.188566
Printed all double excitations greater than 0.066656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8642 %
Double Excitation Contribution : 10.1358 %
||T1||/||T2|| : 2.9776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.479191 |
| 2 1 | 2 1 | 2 | | 0.795405 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076233 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.078469 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.115734 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.122218 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.124495 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.136751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.189593
Printed all double excitations greater than 0.063674
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.155584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155584 4.233659
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.861813166348571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8926 %
Double Excitation Contribution : 11.1074 %
||T1||/||T2|| : 2.8290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.813460 |
| 2 1 | 2 1 | 2 | | 0.447636 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.120353 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.129856 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123395 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.139656 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.073333 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072807 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.082114 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.078995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.188566
Printed all double excitations greater than 0.066656
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.297620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1450983024 3.9483256543
2 0.2383836303 6.4867485523
3 0.2976202547 8.0986591005
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.872298972635674
@@ 2 2 -7.779013644757389
@@ 2 3 -7.719777020274147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8296 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1704 %
||T1||/||T2|| : 6.7137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.802980 |
| 2 1 | 2 1 | 2 | | 0.504159 |
| 2 1 | 3 1 | 3 | | 0.256366 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.052211 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058005 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.052998 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.029481 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.064252 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031168 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033171 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.034217 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.038039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.197818
Printed all double excitations greater than 0.029465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5198 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4802 %
||T1||/||T2|| : 6.2705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.561088 |
| 2 1 | 2 1 | 2 | | 0.767793 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039401 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045849 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037899 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.049989 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.051894 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.056930 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.051586 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.060873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.197504
Printed all double excitations greater than 0.031497
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7970 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2030 %
||T1||/||T2|| : 6.6627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.285453 |
| 2 1 | 3 1 | 3 | | 0.929099 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031786 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.062977 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.063265 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.054941 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.065075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197785
Printed all double excitations greater than 0.029685
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= 0.297620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145098 3.948326
2 0.238384 6.486749
3 0.297620 8.098659
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 -7.719777020274147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8296 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1704 %
||T1||/||T2|| : 6.7137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.802980 |
| 2 1 | 2 1 | 2 | | 0.504159 |
| 2 1 | 3 1 | 3 | | 0.256366 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.052211 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058005 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.052998 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.029481 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.064252 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031168 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033171 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.034217 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.038039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.197818
Printed all double excitations greater than 0.029465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5198 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4802 %
||T1||/||T2|| : 6.2705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.561088 |
| 2 1 | 2 1 | 2 | | 0.767793 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039401 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045849 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037899 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.049989 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.051894 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.056930 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.051586 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.060873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.197504
Printed all double excitations greater than 0.031497
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7970 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2030 %
||T1||/||T2|| : 6.6627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.285453 |
| 2 1 | 3 1 | 3 | | 0.929099 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031786 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.062977 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.063265 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.054941 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.065075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197785
Printed all double excitations greater than 0.029685
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= 0.238384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145098 3.948326
2 0.238384 6.486749
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.779013644757389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8296 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1704 %
||T1||/||T2|| : 6.7137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.802980 |
| 2 1 | 2 1 | 2 | | 0.504159 |
| 2 1 | 3 1 | 3 | | 0.256366 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.052211 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058005 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.052998 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.029481 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.064252 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031168 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033171 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.034217 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.038039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.197818
Printed all double excitations greater than 0.029465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5198 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4802 %
||T1||/||T2|| : 6.2705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.561088 |
| 2 1 | 2 1 | 2 | | 0.767793 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039401 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045849 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037899 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.049989 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.051894 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.056930 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.051586 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.060873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.197504
Printed all double excitations greater than 0.031497
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145098 3.948326
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.872298972635674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8296 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1704 %
||T1||/||T2|| : 6.7137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.802980 |
| 2 1 | 2 1 | 2 | | 0.504159 |
| 2 1 | 3 1 | 3 | | 0.256366 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.052211 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058005 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.052998 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.029481 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.064252 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031168 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033171 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.034217 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.038039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.197818
Printed all double excitations greater than 0.029465
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.319733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1555841087 4.2336589579
2 0.2419872446 6.5848078866
3 0.3197327594 8.7003709599
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.861813166348571
@@ 3 2 -7.775410030422280
@@ 3 3 -7.697664515639296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8926 %
Double Excitation Contribution : 11.1074 %
||T1||/||T2|| : 2.8290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.813460 |
| 3 1 | 2 1 | 2 | | 0.447636 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.120353 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.129856 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123395 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.139656 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.073333 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072807 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.082114 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.078995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.188566
Printed all double excitations greater than 0.066656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8642 %
Double Excitation Contribution : 10.1358 %
||T1||/||T2|| : 2.9776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.479191 |
| 3 1 | 2 1 | 2 | | 0.795405 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076233 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.078469 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.115734 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.122218 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.124495 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.136751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.189593
Printed all double excitations greater than 0.063674
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7810 %
Double Excitation Contribution : 10.2190 %
||T1||/||T2|| : 2.9641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.930064 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.120789 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.142103 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.135385 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.087448 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.157717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.189506
Printed all double excitations greater than 0.063934
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= 0.319733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155584 4.233659
2 0.241987 6.584808
3 0.319733 8.700371
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 -7.697664515639296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8926 %
Double Excitation Contribution : 11.1074 %
||T1||/||T2|| : 2.8290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.813460 |
| 3 1 | 2 1 | 2 | | 0.447636 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.120353 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.129856 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123395 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.139656 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.073333 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072807 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.082114 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.078995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.188566
Printed all double excitations greater than 0.066656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8642 %
Double Excitation Contribution : 10.1358 %
||T1||/||T2|| : 2.9776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.479191 |
| 3 1 | 2 1 | 2 | | 0.795405 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076233 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.078469 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.115734 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.122218 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.124495 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.136751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.189593
Printed all double excitations greater than 0.063674
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7810 %
Double Excitation Contribution : 10.2190 %
||T1||/||T2|| : 2.9641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.930064 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.120789 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.142103 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.135385 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.087448 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.157717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.189506
Printed all double excitations greater than 0.063934
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= 0.241987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155584 4.233659
2 0.241987 6.584808
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.775410030422280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8926 %
Double Excitation Contribution : 11.1074 %
||T1||/||T2|| : 2.8290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.813460 |
| 3 1 | 2 1 | 2 | | 0.447636 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.120353 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.129856 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123395 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.139656 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.073333 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072807 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.082114 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.078995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.188566
Printed all double excitations greater than 0.066656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8642 %
Double Excitation Contribution : 10.1358 %
||T1||/||T2|| : 2.9776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.479191 |
| 3 1 | 2 1 | 2 | | 0.795405 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076233 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.078469 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.115734 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.122218 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.124495 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.136751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.189593
Printed all double excitations greater than 0.063674
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.155584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155584 4.233659
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.861813166348571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8926 %
Double Excitation Contribution : 11.1074 %
||T1||/||T2|| : 2.8290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.813460 |
| 3 1 | 2 1 | 2 | | 0.447636 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.120353 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.129856 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.123395 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.139656 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.073333 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072807 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.082114 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.078995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.188566
Printed all double excitations greater than 0.066656
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.297620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1450983024 3.9483256543
2 0.2383836303 6.4867485523
3 0.2976202547 8.0986591005
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.872298972635674
@@ 3 2 -7.779013644757391
@@ 3 3 -7.719777020274148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8296 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1704 %
||T1||/||T2|| : 6.7137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.802980 |
| 3 1 | 2 1 | 2 | | 0.504159 |
| 3 1 | 3 1 | 3 | | 0.256366 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.052211 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058005 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.052998 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.029481 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.064252 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031168 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033171 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.034217 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.038039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.197818
Printed all double excitations greater than 0.029465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5198 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4802 %
||T1||/||T2|| : 6.2705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.561088 |
| 3 1 | 2 1 | 2 | | 0.767793 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039401 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045849 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037899 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.049989 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.051894 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.056930 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.051586 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.060873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.197504
Printed all double excitations greater than 0.031497
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7970 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2030 %
||T1||/||T2|| : 6.6627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.285453 |
| 3 1 | 3 1 | 3 | | 0.929099 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031786 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.062977 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.063265 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.054941 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.065075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197785
Printed all double excitations greater than 0.029685
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= 0.297620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145098 3.948326
2 0.238384 6.486749
3 0.297620 8.098659
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 -7.719777020274148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8296 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1704 %
||T1||/||T2|| : 6.7137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.802980 |
| 3 1 | 2 1 | 2 | | 0.504159 |
| 3 1 | 3 1 | 3 | | 0.256366 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.052211 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058005 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.052998 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.029481 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.064252 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031168 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033171 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.034217 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.038039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.197818
Printed all double excitations greater than 0.029465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5198 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4802 %
||T1||/||T2|| : 6.2705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.561088 |
| 3 1 | 2 1 | 2 | | 0.767793 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039401 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045849 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037899 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.049989 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.051894 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.056930 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.051586 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.060873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.197504
Printed all double excitations greater than 0.031497
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7970 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2030 %
||T1||/||T2|| : 6.6627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.285453 |
| 3 1 | 3 1 | 3 | | 0.929099 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031786 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.062977 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.063265 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.054941 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.065075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197785
Printed all double excitations greater than 0.029685
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= 0.238384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145098 3.948326
2 0.238384 6.486749
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.779013644757391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8296 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1704 %
||T1||/||T2|| : 6.7137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.802980 |
| 3 1 | 2 1 | 2 | | 0.504159 |
| 3 1 | 3 1 | 3 | | 0.256366 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.052211 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058005 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.052998 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.029481 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.064252 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031168 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033171 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.034217 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.038039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.197818
Printed all double excitations greater than 0.029465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5198 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4802 %
||T1||/||T2|| : 6.2705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.561088 |
| 3 1 | 2 1 | 2 | | 0.767793 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039401 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045849 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037899 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.049989 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.051894 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.056930 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.051586 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.060873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.197504
Printed all double excitations greater than 0.031497
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145098 3.948326
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.872298972635674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8296 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1704 %
||T1||/||T2|| : 6.7137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.802980 |
| 3 1 | 2 1 | 2 | | 0.504159 |
| 3 1 | 3 1 | 3 | | 0.256366 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.052211 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058005 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.052998 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.029481 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.064252 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031168 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033171 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.034217 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.038039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.197818
Printed all double excitations greater than 0.029465
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.662698
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3154005937 8.5824867342
2 0.5467329306 14.8773598361
3 0.6626982078 18.0329355472
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.701996681354193
@@ 4 2 -7.470664344370098
@@ 4 3 -7.354699067232816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5182 %
Double Excitation Contribution : 10.4818 %
||T1||/||T2|| : 2.9224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.943364 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.132957 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.144607 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.138528 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.074018 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.157916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.189228
Printed all double excitations greater than 0.064751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7190 %
Double Excitation Contribution : 99.2810 %
||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 1 | 3 | | 0.084101 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.460253 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.367063 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.318007 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.367062 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.234360 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.223244 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.318006 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.223244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9194
Printed all single excitations greater than 0.016959
Printed all double excitations greater than 0.199280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7577 %
Double Excitation Contribution : 98.2423 %
||T1||/||T2|| : 0.1338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.037148 |
| 4 1 | 3 1 | 3 | | 0.127216 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.532511 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.538333 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.328803 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.328805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8984
Printed all single excitations greater than 0.026516
Printed all double excitations greater than 0.198234
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= 0.662698
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315401 8.582487
2 0.546733 14.877360
3 0.662698 18.032936
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.354699067232816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5182 %
Double Excitation Contribution : 10.4818 %
||T1||/||T2|| : 2.9224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.943364 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.132957 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.144607 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.138528 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.074018 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.157916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.189228
Printed all double excitations greater than 0.064751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7190 %
Double Excitation Contribution : 99.2810 %
||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 1 | 3 | | 0.084101 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.460253 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.367063 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.318007 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.367062 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.234360 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.223244 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.318006 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.223244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9194
Printed all single excitations greater than 0.016959
Printed all double excitations greater than 0.199280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7577 %
Double Excitation Contribution : 98.2423 %
||T1||/||T2|| : 0.1338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.037148 |
| 4 1 | 3 1 | 3 | | 0.127216 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.532511 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.538333 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.328803 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.328805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8984
Printed all single excitations greater than 0.026516
Printed all double excitations greater than 0.198234
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= 0.546733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315401 8.582487
2 0.546733 14.877360
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.470664344370098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5182 %
Double Excitation Contribution : 10.4818 %
||T1||/||T2|| : 2.9224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.943364 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.132957 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.144607 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.138528 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.074018 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.157916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.189228
Printed all double excitations greater than 0.064751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7190 %
Double Excitation Contribution : 99.2810 %
||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 1 | 3 | | 0.084101 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.460253 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.367063 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.318007 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.367062 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.234360 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.223244 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.318006 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.223244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9194
Printed all single excitations greater than 0.016959
Printed all double excitations greater than 0.199280
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315401 8.582487
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.701996681354193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5182 %
Double Excitation Contribution : 10.4818 %
||T1||/||T2|| : 2.9224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.943364 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.132957 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.144607 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.138528 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.074018 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.157916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.189228
Printed all double excitations greater than 0.064751
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.642980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3152861422 8.5793723501
2 0.5408686996 14.7177859910
3 0.6429801943 17.4963811073
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.702111132865434
@@ 4 2 -7.476528575453017
@@ 4 3 -7.374417080686973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3981 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6019 %
||T1||/||T2|| : 6.1183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.983731 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.068413 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.074595 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.070676 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.038366 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.082118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.197381
Printed all double excitations greater than 0.032261
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.467428 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.371932 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.334584 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.371932 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.243535 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.239846 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.334584 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.239846 |
+=============================================================================+
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 : 17.4964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4154 %
Double Excitation Contribution (+/-): 0.0000 % / 99.5846 %
||T1||/||T2|| : 0.0646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.045955 |
| 4 1 | 3 1 | 3 | | 0.044548 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.525417 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.379259 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.525417 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.379259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9186
Printed all single excitations greater than 0.012890
Printed all double excitations greater than 0.199584
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= 0.642980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315286 8.579372
2 0.540869 14.717786
3 0.642980 17.496381
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.374417080686973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3981 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6019 %
||T1||/||T2|| : 6.1183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.983731 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.068413 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.074595 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.070676 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.038366 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.082118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.197381
Printed all double excitations greater than 0.032261
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.467428 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.371932 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.334584 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.371932 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.243535 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.239846 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.334584 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.239846 |
+=============================================================================+
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 : 17.4964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4154 %
Double Excitation Contribution (+/-): 0.0000 % / 99.5846 %
||T1||/||T2|| : 0.0646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.045955 |
| 4 1 | 3 1 | 3 | | 0.044548 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.525417 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.379259 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.525417 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.379259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9186
Printed all single excitations greater than 0.012890
Printed all double excitations greater than 0.199584
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= 0.540869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315286 8.579372
2 0.540869 14.717786
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.476528575453017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3981 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6019 %
||T1||/||T2|| : 6.1183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.983731 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.068413 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.074595 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.070676 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.038366 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.082118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.197381
Printed all double excitations greater than 0.032261
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.467428 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.371932 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.334584 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.371932 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.243535 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.239846 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.334584 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.239846 |
+=============================================================================+
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= 0.315286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315286 8.579372
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.702111132865434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3981 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6019 %
||T1||/||T2|| : 6.1183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.983731 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.068413 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.074595 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.070676 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.038366 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.082118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.197381
Printed all double excitations greater than 0.032261
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9811688097
Total MP2 energy: -8.0085472174
Total CC2 energy: -8.0087027578
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1284246 | 3.49461 | 28185.945 | 95.30 |
| ^1A1 | 2 | 0.2306216 | 6.27553 | 50615.583 | 96.29 |
| ^1A1 | 3 | 0.2438358 | 6.63511 | 53515.767 | 95.44 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1069252 | 2.90958 | 23467.363 | 99.48 |
| ^3A1 | 2 | 0.2031054 | 5.52678 | 44576.477 | 99.26 |
| ^3A1 | 3 | 0.2356094 | 6.41126 | 51710.281 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1646999 | 4.48171 | 36147.452 | 94.70 |
| ^1B1 | 2 | 0.2492713 | 6.78302 | 54708.728 | 95.10 |
| ^1B1 | 3 | 0.3291913 | 8.95775 | 72249.131 | 95.77 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1519100 | 4.13368 | 33340.383 | 99.31 |
| ^3B1 | 2 | 0.2447181 | 6.65912 | 53709.411 | 98.93 |
| ^3B1 | 3 | 0.3038684 | 8.26868 | 66691.395 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1646999 | 4.48171 | 36147.452 | 94.70 |
| ^1B2 | 2 | 0.2492713 | 6.78302 | 54708.728 | 95.10 |
| ^1B2 | 3 | 0.3291913 | 8.95775 | 72249.131 | 95.77 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1519100 | 4.13368 | 33340.383 | 99.31 |
| ^3B2 | 2 | 0.2447181 | 6.65912 | 53709.411 | 98.93 |
| ^3B2 | 3 | 0.3038684 | 8.26868 | 66691.395 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3236396 | 8.80668 | 71030.676 | 94.91 |
| ^1A2 | 2 | 0.6391737 | 17.39280 | 140282.415 | 0.10 |
| ^1A2 | 3 | 0.7234566 | 19.68626 | 158780.375 | 2.15 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3248658 | 8.84005 | 71299.792 | 99.10 |
| ^3A2 | 2 | 0.6388343 | 17.38357 | 140207.922 | 0.00 |
| ^3A2 | 3 | 0.7236370 | 19.69116 | 158819.957 | 1.23 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8802781420
2 ^1A1 -7.7780811891
3 ^1A1 -7.7648669793
1 ^3A1 -7.9017775827
2 ^3A1 -7.8055973808
3 ^3A1 -7.7730933807
1 ^1B1 -7.8440028465
2 ^1B1 -7.7594314507
3 ^1B1 -7.6795114923
1 ^3B1 -7.8567927917
2 ^3B1 -7.7639846732
3 ^3B1 -7.7048344001
1 ^1B2 -7.8440028465
2 ^1B2 -7.7594314507
3 ^1B2 -7.6795114923
1 ^3B2 -7.8567927917
2 ^3B2 -7.7639846732
3 ^3B2 -7.7048344001
1 ^1A2 -7.6850631835
2 ^1A2 -7.3695290405
3 ^1A2 -7.2852461324
1 ^3A2 -7.6838369974
2 ^3A2 -7.3698684538
3 ^3A2 -7.2850657816
Total SCF energy: -7.9811688097
Total RSTAR energy: -8.0087027578
Total CCSD energy: -8.0173972499
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1191363 | 3.24186 | 26147.403 | 89.23 |
| ^1A1 | 2 | 0.2223199 | 6.04963 | 48793.583 | 90.85 |
| ^1A1 | 3 | 0.2374129 | 6.46033 | 52106.097 | 90.74 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1041272 | 2.83344 | 22853.270 | 98.60 |
| ^3A1 | 2 | 0.2000150 | 5.44269 | 43898.226 | 98.23 |
| ^3A1 | 3 | 0.2308144 | 6.28078 | 50657.915 | 97.83 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1555841 | 4.23366 | 34146.761 | 88.89 |
| ^1B1 | 2 | 0.2419872 | 6.58481 | 53110.057 | 89.86 |
| ^1B1 | 3 | 0.3197327 | 8.70037 | 70173.226 | 89.78 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1450983 | 3.94832 | 31845.388 | 97.83 |
| ^3B1 | 2 | 0.2383836 | 6.48675 | 52319.150 | 97.52 |
| ^3B1 | 3 | 0.2976202 | 8.09866 | 65320.084 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1555841 | 4.23366 | 34146.761 | 88.89 |
| ^1B2 | 2 | 0.2419872 | 6.58481 | 53110.057 | 89.86 |
| ^1B2 | 3 | 0.3197327 | 8.70037 | 70173.226 | 89.78 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1450983 | 3.94832 | 31845.388 | 97.83 |
| ^3B2 | 2 | 0.2383836 | 6.48675 | 52319.150 | 97.52 |
| ^3B2 | 3 | 0.2976202 | 8.09866 | 65320.084 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3154006 | 8.58249 | 69222.425 | 89.52 |
| ^1A2 | 2 | 0.5467329 | 14.87736 | 119994.002 | 0.72 |
| ^1A2 | 3 | 0.6626982 | 18.03293 | 145445.438 | 1.76 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3152861 | 8.57937 | 69197.299 | 97.40 |
| ^3A2 | 2 | 0.5408687 | 14.71779 | 118706.952 | 0.00 |
| ^3A2 | 3 | 0.6429802 | 17.49638 | 141117.834 | 0.42 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8982609155
2 ^1A1 -7.7950773235
3 ^1A1 -7.7799843999
1 ^3A1 -7.9132700907
2 ^3A1 -7.8173822129
3 ^3A1 -7.7865828016
1 ^1B1 -7.8618131586
2 ^1B1 -7.7754100222
3 ^1B1 -7.6976645053
1 ^3B1 -7.8722989864
2 ^3B1 -7.7790136611
3 ^3B1 -7.7197770438
1 ^1B2 -7.8618131586
2 ^1B2 -7.7754100222
3 ^1B2 -7.6976645053
1 ^3B2 -7.8722989864
2 ^3B2 -7.7790136611
3 ^3B2 -7.7197770438
1 ^1A2 -7.7019966729
2 ^1A2 -7.4706643442
3 ^1A2 -7.3546990667
1 ^3A2 -7.7021111529
2 ^3A2 -7.4765285755
3 ^3A2 -7.3744170808
Total SCF energy: -7.9811688097
Total RSTAR energy: -8.0173972499
Total CC3 energy: -8.0173972750
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1191364 | 3.24187 | 26147.421 | 89.23 |
| ^1A1 | 2 | 0.2223199 | 6.04963 | 48793.586 | 90.85 |
| ^1A1 | 3 | 0.2374129 | 6.46033 | 52106.102 | 90.74 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1041271 | 2.83344 | 22853.265 | 98.60 |
| ^3A1 | 2 | 0.2000151 | 5.44269 | 43898.241 | 98.23 |
| ^3A1 | 3 | 0.2308145 | 6.28078 | 50657.924 | 97.83 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1555841 | 4.23366 | 34146.765 | 88.89 |
| ^1B1 | 2 | 0.2419872 | 6.58481 | 53110.061 | 89.86 |
| ^1B1 | 3 | 0.3197328 | 8.70037 | 70173.229 | 89.78 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1450983 | 3.94833 | 31845.396 | 97.83 |
| ^3B1 | 2 | 0.2383836 | 6.48675 | 52319.159 | 97.52 |
| ^3B1 | 3 | 0.2976203 | 8.09866 | 65320.095 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1555841 | 4.23366 | 34146.765 | 88.89 |
| ^1B2 | 2 | 0.2419872 | 6.58481 | 53110.061 | 89.86 |
| ^1B2 | 3 | 0.3197328 | 8.70037 | 70173.229 | 89.78 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1450983 | 3.94833 | 31845.396 | 97.83 |
| ^3B2 | 2 | 0.2383836 | 6.48675 | 52319.159 | 97.52 |
| ^3B2 | 3 | 0.2976203 | 8.09866 | 65320.095 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3154006 | 8.58249 | 69222.428 | 89.52 |
| ^1A2 | 2 | 0.5467329 | 14.87736 | 119994.007 | 0.72 |
| ^1A2 | 3 | 0.6626982 | 18.03294 | 145445.444 | 1.76 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3152861 | 8.57937 | 69197.309 | 97.40 |
| ^3A2 | 2 | 0.5408687 | 14.71779 | 118706.957 | 0.00 |
| ^3A2 | 3 | 0.6429802 | 17.49638 | 141117.840 | 0.42 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8982608557
2 ^1A1 -7.7950773391
3 ^1A1 -7.7799844042
1 ^3A1 -7.9132701384
2 ^3A1 -7.8173821705
3 ^3A1 -7.7865827864
1 ^1B1 -7.8618131663
2 ^1B1 -7.7754100304
3 ^1B1 -7.6976645156
1 ^3B1 -7.8722989726
2 ^3B1 -7.7790136448
3 ^3B1 -7.7197770203
1 ^1B2 -7.8618131663
2 ^1B2 -7.7754100304
3 ^1B2 -7.6976645156
1 ^3B2 -7.8722989726
2 ^3B2 -7.7790136448
3 ^3B2 -7.7197770203
1 ^1A2 -7.7019966814
2 ^1A2 -7.4706643444
3 ^1A2 -7.3546990672
1 ^3A2 -7.7021111329
2 ^3A2 -7.4765285755
3 ^3A2 -7.3744170807
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 288.701 48.347
Date and time (Linux) : Wed Oct 9 17:26:57 2019
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 minutes 49 seconds
Total wall time used in DALTON: 48.47 seconds
Date and time (Linux) : Wed Oct 9 17:26:57 2019
Host name : nazare087.cluster
Reference in New Issue Copy Permalink