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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 17:22:18 2019
Host name : nazare020.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 1.800
*******************************************************************
*********** 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 -0.22608717 Isotope 1
1 : 0.00000000 0.00000000 1.57391283 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 -0.2260871678
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.5739128322
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 0.952519 0.000000
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.952519
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.799541 0.000000 1.000000 0.000000
IC 0.799541 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 632086.66 MHz ( 21.084141 cm-1)
@ Nuclear repulsion energy : 1.666666666667 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 24 11 11 4
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li pz 7
6 Li pz 10
7 Li pz 13
8 Li dxx 14
9 Li dyy 17
10 Li dzz 19
11 Li dxx 20
12 Li dyy 23
13 Li dzz 25
14 Li fxxz 28
15 Li fyyz 33
16 Li fzzz 35
17 H s 36
18 H s 37
19 H s 38
20 H pz 41
21 H pz 44
22 H dxx 45
23 H dyy 48
24 H dzz 50
Symmetry B1 ( 2)
25 Li px 5
26 Li px 8
27 Li px 11
28 Li dxz 16
29 Li dxz 22
30 Li fxxx 26
31 Li fxyy 29
32 Li fxzz 31
33 H px 39
34 H px 42
35 H dxz 47
Symmetry B2 ( 3)
36 Li py 6
37 Li py 9
38 Li py 12
39 Li dyz 18
40 Li dyz 24
41 Li fxxy 27
42 Li fyyy 32
43 Li fyzz 34
44 H py 40
45 H py 43
46 H dyz 49
Symmetry A2 ( 4)
47 Li dxy 15
48 Li dxy 21
49 Li fxyz 30
50 H dxy 46
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.89565133 2.27651846 7.59364819
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 0.30 seconds
Total CPU time used in HERMIT: 0.33 seconds
Total wall time used in HERMIT: 0.08 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 4 1 1 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-2.527582 -0.549509 -0.159752 -0.067156
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:22:18 2019
Host name : nazare020.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 50 | 24 11 11 4
@ Number of basis functions 50 | 24 11 11 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.10 seconds
WALL time used in FORMSUP is 0.01 seconds
@ 1 -7.82597454265 8.28D-01 -7.83D+00 2 0 0 0
Virial theorem: -V/T = 1.902423
@ MULPOP Li 0.55; H -0.55;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.85796527168 1.64D-01 -3.20D-02 2 0 0 0
Virial theorem: -V/T = 1.930908
@ MULPOP Li 0.05; H -0.05;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.86180223903 4.53D-02 -3.84D-03 2 0 0 0
Virial theorem: -V/T = 1.934361
@ MULPOP Li -0.08; H 0.08;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.86252031342 1.39D-02 -7.18D-04 2 0 0 0
Virial theorem: -V/T = 1.935234
@ MULPOP Li -0.09; H 0.09;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.86263423055 2.88D-03 -1.14D-04 2 0 0 0
Virial theorem: -V/T = 1.935477
@ MULPOP Li -0.09; H 0.09;
-----------------------------------------------------------------------------
@ 6 -7.86264000108 4.19D-04 -5.77D-06 2 0 0 0
Virial theorem: -V/T = 1.935527
@ MULPOP Li -0.09; H 0.09;
-----------------------------------------------------------------------------
@ 7 -7.86264009720 3.20D-05 -9.61D-08 2 0 0 0
Virial theorem: -V/T = 1.935538
@ MULPOP Li -0.09; H 0.09;
-----------------------------------------------------------------------------
@ 8 -7.86264009750 3.17D-06 -3.08D-10 2 0 0 0
Virial theorem: -V/T = 1.935538
@ MULPOP Li -0.09; H 0.09;
-----------------------------------------------------------------------------
@ 9 -7.86264009751 5.46D-07 -3.25D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.862640097507 5.46D-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 -2.43447008 -0.32063662 0.00678704 0.06479163 0.10882434
0.20919484 0.23594546 0.25049425 0.38622816 0.53897532
0.64431848 0.73656895 0.77993400 0.78769381 1.05721052
1.33739274 1.56672274 1.98158003 2.75460787 3.76516996
4.44412574 4.78611952
2 B1 0.03725269 0.12836775 0.23801512 0.37654939 0.72013854
0.73557023 0.76853203 0.95199527 1.66015937 3.76962720
4.67485895
3 B2 0.03725269 0.12836775 0.23801512 0.37654939 0.72013854
0.73557023 0.76853203 0.95199527 1.66015937 3.76962720
4.67485895
4 A2 0.23594546 0.73656895 0.78769381 3.76516996
E(LUMO) : 0.00678704 au (symmetry 1)
- E(HOMO) : -0.32063662 au (symmetry 1)
------------------------------------------
gap : 0.32742366 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.197 0.025
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.862640097507
@ Nuclear repulsion: 1.666666666667
@ Electronic energy: -9.529306764174
@ Final gradient norm: 0.000000546227
Date and time (Linux) : Wed Oct 9 17:22:18 2019
Host name : nazare020.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 0.9888 -0.0029 -0.0298 -0.0045 -0.0674 -0.0791 0.0000
2 Li :s -0.0250 1.1908 0.0769 -0.0449 -0.9716 -0.5796 0.0000
3 Li :s -0.0282 -0.1803 -0.2142 -2.0295 -0.8094 0.5161 0.0000
4 Li :s 0.0116 -0.5316 1.1741 1.0343 2.9030 0.9010 -0.0000
5 Li :pz -0.1019 1.3081 -0.3176 -0.5637 1.0640 0.2631 0.0000
6 Li :pz 0.0509 -0.5669 0.1425 -1.3074 0.2321 -0.5391 -0.0000
7 Li :pz 0.0397 -0.5035 -0.4287 1.6500 -0.8531 0.2656 -0.0000
8 Li :dxx 0.0055 -0.0239 0.0213 -0.0169 0.0085 0.1979 0.1258
9 Li :dyy 0.0055 -0.0239 0.0213 -0.0169 0.0085 0.1979 -0.1258
10 Li :dzz 0.0011 0.0283 0.0187 0.0202 0.0885 -0.0253 -0.0000
11 Li :dxx 0.0038 -0.0319 -0.0915 0.0678 -0.3056 -0.4368 -0.5845
12 Li :dyy 0.0038 -0.0319 -0.0915 0.0678 -0.3056 -0.4368 0.5845
13 Li :dzz 0.0043 -0.0161 -0.0210 -0.3007 -0.4553 0.6872 -0.0000
14 Li :fxxz 0.0024 -0.0099 0.0005 -0.0117 -0.0314 0.1241 0.0242
15 Li :fyyz 0.0024 -0.0099 0.0005 -0.0117 -0.0314 0.1241 -0.0242
16 Li :fzzz 0.0012 0.0027 0.0028 -0.0297 -0.0232 0.1171 0.0000
17 H :s 0.0670 0.8937 -0.1206 -0.0753 0.0819 0.2846 -0.0000
18 H :s -0.0046 -0.2444 0.0018 -0.2708 -0.3312 0.1884 -0.0000
19 H :s -0.0211 -0.2242 -0.1895 2.1063 0.0160 -1.8056 -0.0000
21 H :pz -0.0044 -0.0166 0.0089 0.0269 0.0874 -0.1486 0.0000
24 H :dzz 0.0004 0.0083 -0.0013 0.0090 -0.0001 0.0155 0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0564 0.1382 0.1748 -0.0880 -0.0000
2 Li :s 0.3710 -0.4670 0.5877 -0.2822 -0.0000
3 Li :s -7.8329 0.1879 -12.3456 -3.4589 -0.0000
4 Li :s 0.5038 -1.8986 -0.3057 0.5137 0.0000
5 Li :pz 0.1451 -0.5361 -4.6842 -2.5629 -0.0000
6 Li :pz -4.5708 -0.0083 -1.2426 -0.3129 0.0000
7 Li :pz 1.0349 0.3487 2.1930 1.3297 0.0000
8 Li :dxx -0.1195 -0.0286 -0.3318 0.5589 -0.6090
9 Li :dyy -0.1195 -0.0286 -0.3318 0.5589 0.6090
10 Li :dzz 0.0573 -0.3603 0.0536 -0.3601 0.0000
11 Li :dxx 0.4053 0.7382 0.7987 -0.1426 0.3904
12 Li :dyy 0.4053 0.7382 0.7987 -0.1426 -0.3904
13 Li :dzz -1.1451 1.0311 -1.1525 0.2009 0.0000
14 Li :fxxz -0.1101 0.1377 -0.4964 0.0666 0.2764
15 Li :fyyz -0.1101 0.1377 -0.4964 0.0666 -0.2764
16 Li :fzzz -0.1410 0.1029 -0.4150 0.1796 -0.0000
17 H :s 0.7311 -0.4074 0.3538 -0.1080 0.0000
18 H :s -1.2282 1.0712 -1.9406 -0.4914 0.0000
19 H :s 8.9073 -0.8663 15.3940 3.2922 0.0000
20 H :pz -0.0064 0.0149 0.0130 0.0262 0.0000
21 H :pz 0.0542 -0.2144 0.1542 -0.3694 0.0000
22 H :dxx 0.0351 -0.0224 0.0420 0.0429 -0.0032
23 H :dyy 0.0351 -0.0224 0.0420 0.0429 0.0032
24 H :dzz 0.0406 -0.0089 0.0546 0.0593 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.3723 -0.3444 -0.0710 -3.5613 -1.7652 0.6369 -0.0000
2 Li :px -0.5118 -1.5900 0.2299 4.0304 1.0312 -0.3173 0.0000
3 Li :px 1.0138 1.2545 -0.0448 0.6072 0.6501 -0.2504 0.0000
4 Li :dxz 0.0297 -0.0276 -0.3775 0.0933 -1.6655 -0.4366 -0.0000
5 Li :dxz -0.0931 0.1920 1.1812 0.0095 0.8604 0.4250 0.0000
6 Li :fxxx 0.0158 0.0590 0.0192 -0.1968 0.1058 -0.1606 -0.2041
7 Li :fxyy 0.0158 0.0590 0.0192 -0.1968 0.1058 -0.1606 0.6124
8 Li :fxzz 0.0219 0.0501 -0.0845 -0.2055 -0.3977 0.6340 -0.0000
9 H :px 0.0031 -0.0035 -0.0062 -0.0112 -0.0623 0.0277 0.0000
10 H :px -0.0094 0.0017 0.1761 -0.0208 0.5567 -0.3462 0.0000
11 H :dxz -0.0001 -0.0027 -0.0120 0.0092 -0.0172 -0.0040 0.0000
Orbital 8 9 10
1 Li :px -5.3893 7.7218 2.5646
2 Li :px 1.3264 -4.2235 -1.0802
3 Li :px 2.4934 -2.9156 -1.0566
4 Li :dxz 0.1638 1.8395 0.1667
5 Li :dxz -0.0325 -0.4279 -0.1435
6 Li :fxxx 0.4231 -0.1839 -0.1037
7 Li :fxyy 0.4231 -0.1839 -0.1037
8 Li :fxzz 0.4658 0.4772 -0.1737
9 H :px 0.0162 0.1350 -0.4104
10 H :px -0.1961 -2.7268 0.0957
11 H :dxz -0.0144 0.0329 1.0206
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.3723 -0.3444 -0.0710 -3.5613 -1.7652 0.6369 -0.0000
2 Li :py -0.5118 -1.5900 0.2299 4.0304 1.0312 -0.3173 0.0000
3 Li :py 1.0138 1.2545 -0.0448 0.6072 0.6501 -0.2504 0.0000
4 Li :dyz 0.0297 -0.0276 -0.3775 0.0933 -1.6655 -0.4366 -0.0000
5 Li :dyz -0.0931 0.1920 1.1812 0.0095 0.8604 0.4250 0.0000
6 Li :fxxy 0.0158 0.0590 0.0192 -0.1968 0.1058 -0.1606 0.6124
7 Li :fyyy 0.0158 0.0590 0.0192 -0.1968 0.1058 -0.1606 -0.2041
8 Li :fyzz 0.0219 0.0501 -0.0845 -0.2055 -0.3977 0.6340 -0.0000
9 H :py 0.0031 -0.0035 -0.0062 -0.0112 -0.0623 0.0277 -0.0000
10 H :py -0.0094 0.0017 0.1761 -0.0208 0.5567 -0.3462 0.0000
11 H :dyz -0.0001 -0.0027 -0.0120 0.0092 -0.0172 -0.0040 -0.0000
Orbital 8 9 10
1 Li :py -5.3893 7.7218 2.5646
2 Li :py 1.3264 -4.2235 -1.0802
3 Li :py 2.4934 -2.9156 -1.0566
4 Li :dyz 0.1638 1.8395 0.1667
5 Li :dyz -0.0325 -0.4279 -0.1435
6 Li :fxxy 0.4231 -0.1839 -0.1037
7 Li :fyyy 0.4231 -0.1839 -0.1037
8 Li :fyzz 0.4658 0.4772 -0.1737
9 H :py 0.0162 0.1350 -0.4104
10 H :py -0.1961 -2.7268 0.0957
11 H :dyz -0.0144 0.0329 1.0206
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2516 -1.2180 -0.8020 -0.2789
2 Li :dxy 1.1690 0.7809 0.4560 0.1215
3 Li :fxyz -0.0483 0.5528 -0.8400 -0.2220
4 H :dxy 0.0081 -0.0065 0.0313 1.0529
Total CPU time used in SIRIUS : 0.26 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 17:22:18 2019
Host name : nazare020.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster MP2 energy : -7.9103652326821896
Iter. 1: Coupled cluster CC2 energy : -7.9103628689385204
Iter. 2: Coupled cluster CC2 energy : -7.9104839045440949
Iter. 3: Coupled cluster CC2 energy : -7.9104861545212044
Iter. 4: Coupled cluster CC2 energy : -7.9104843103269955
Iter. 5: Coupled cluster CC2 energy : -7.9104844396057752
Iter. 6: Coupled cluster CC2 energy : -7.9104844508385534
Iter. 7: Coupled cluster CC2 energy : -7.9104844414620477
CC2 energy converged to within 0.10D-07 is -7.910484441462
Final 2-norm of the CC vector function: 1.46549888D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8626400975
Total MP2 energy: -7.9103652327
Total CC2 energy: -7.9104844415
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1576
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1480393032 4.0283543580
2 0.2478302478 6.7438040924
3 0.2685654450 7.3080375098
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.762445138245686
@@ 1 2 -7.662654193636876
@@ 1 3 -7.641918996448637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5489 %
Double Excitation Contribution : 3.4511 %
||T1||/||T2|| : 5.2893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.874642 |
| 1 1 | 2 2 | 24 | | 0.211993 |
| 1 1 | 3 2 | 25 | | -0.362197 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.067440 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.088890 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.069979 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.066806 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.058171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196519
Printed all double excitations greater than 0.037154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0593 %
Double Excitation Contribution : 3.9407 %
||T1||/||T2|| : 4.9372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.909778 |
| 1 1 | 3 2 | 25 | | 0.315718 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.053652 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.093869 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.047069 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.058664 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.098079 |
| 1 1 1 1 | 7 2 2 2 | 29 24 | 430 | -0.040200 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.056856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.196020
Printed all double excitations greater than 0.039702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9049 %
Double Excitation Contribution : 4.0951 %
||T1||/||T2|| : 4.8393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.425982 |
| 1 1 | 2 2 | 24 | | -0.234944 |
| 1 1 | 3 2 | 25 | | 0.824894 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.046599 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.075333 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.046949 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.076752 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.064931 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.072665 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.059363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195862
Printed all double excitations greater than 0.040473
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3108
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1293601924 3.5200698973
2 0.2241856194 6.1004010244
3 0.2681379353 7.2964043786
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.781124249046378
@@ 1 2 -7.686298822042059
@@ 1 3 -7.642346506166547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4961 %
Double Excitation Contribution (+/-): 0.0096 % / 0.4943 %
||T1||/||T2|| : 14.0516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.828372 |
| 1 1 | 2 2 | 24 | | 0.357323 |
| 1 1 | 3 2 | 25 | | -0.301286 |
| 1 1 | 4 2 | 26 | | -0.203135 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.024213 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.027038 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.028798 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | -0.014937 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.028423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199495
Printed all double excitations greater than 0.014197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2694 %
Double Excitation Contribution (+/-): 0.0052 % / 0.7255 %
||T1||/||T2|| : 11.6562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.300376 |
| 1 1 | 2 2 | 24 | | 0.788543 |
| 1 1 | 3 2 | 25 | | 0.371858 |
| 1 1 | 6 2 | 28 | | -0.319887 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.045009 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.017276 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.020386 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.022614 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.029954 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.026202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199268
Printed all double excitations greater than 0.017095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9576 %
Double Excitation Contribution (+/-): 0.0081 % / 1.0343 %
||T1||/||T2|| : 9.7435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.446013 |
| 1 1 | 3 2 | 25 | | 0.837273 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.038921 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.028208 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.024453 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.029316 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.039655 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.032138 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.035223 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.029086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.198955
Printed all double excitations greater than 0.020419
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1883514600 5.1253039446
2 0.2749720420 7.4823698830
3 0.3544438056 9.6449065737
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.722132981461439
@@ 2 2 -7.635512399421431
@@ 2 3 -7.556040635910852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6864 %
Double Excitation Contribution : 4.3136 %
||T1||/||T2|| : 4.7098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.795033 |
| 2 1 | 2 2 | 13 | | -0.541993 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.070995 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.081043 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.068572 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.072288 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.057419 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.046717 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.044167 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.050347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.195639
Printed all double excitations greater than 0.041539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6793 %
Double Excitation Contribution : 4.3207 %
||T1||/||T2|| : 4.7058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.561512 |
| 2 1 | 2 2 | 13 | | 0.768126 |
| 2 1 | 4 2 | 15 | | 0.215523 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.053922 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.073640 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.042270 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.064765 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.059389 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.066814 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.064079 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.064428 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.058477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.195632
Printed all double excitations greater than 0.041573
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0709 %
Double Excitation Contribution : 3.9291 %
||T1||/||T2|| : 4.9448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.966471 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.059551 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.084271 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.064686 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.097457 |
| 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.044646 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.065308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196032
Printed all double excitations greater than 0.039644
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1644227974 4.4741719128
2 0.2646822998 7.2023717522
3 0.3371970002 9.1755971259
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.746061644066391
@@ 2 2 -7.645802141709071
@@ 2 3 -7.573287441296944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4734 %
Double Excitation Contribution (+/-): 0.0070 % / 0.5197 %
||T1||/||T2|| : 13.7433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.688551 |
| 2 1 | 2 2 | 13 | | -0.629551 |
| 2 1 | 3 2 | 14 | | 0.263234 |
| 2 1 | 4 2 | 15 | | -0.212214 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.020452 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.027178 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.021217 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.027379 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.021738 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.016151 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.017069 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.016492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199473
Printed all double excitations greater than 0.014514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9563 %
Double Excitation Contribution (+/-): 0.0064 % / 1.0372 %
||T1||/||T2|| : 9.7373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.710592 |
| 2 1 | 2 2 | 13 | | 0.620489 |
| 2 1 | 4 2 | 15 | | 0.237638 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032746 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.041607 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.031369 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.040572 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.027829 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.022231 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.027926 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.024192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198954
Printed all double excitations greater than 0.020432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2273 %
Double Excitation Contribution (+/-): 0.0069 % / 0.7657 %
||T1||/||T2|| : 11.3325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | 0.340324 |
| 2 1 | 3 2 | 14 | | 0.922972 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.019507 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.020074 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.031684 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.035326 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029388 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.031778 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.028695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199226
Printed all double excitations greater than 0.017580
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1883514600 5.1253039446
2 0.2749720420 7.4823698830
3 0.3544438056 9.6449065737
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.722132981461439
@@ 3 2 -7.635512399421428
@@ 3 3 -7.556040635910851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6864 %
Double Excitation Contribution : 4.3136 %
||T1||/||T2|| : 4.7098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.795033 |
| 3 1 | 2 2 | 13 | | -0.541993 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.070995 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.081043 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.068572 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.072288 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.057419 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.046717 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.044167 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.050347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.195639
Printed all double excitations greater than 0.041539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6793 %
Double Excitation Contribution : 4.3207 %
||T1||/||T2|| : 4.7058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.561512 |
| 3 1 | 2 2 | 13 | | 0.768126 |
| 3 1 | 4 2 | 15 | | 0.215523 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.053922 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.073640 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.042270 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.064765 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.059389 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.066814 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.064079 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.064428 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.058477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.195632
Printed all double excitations greater than 0.041573
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0709 %
Double Excitation Contribution : 3.9291 %
||T1||/||T2|| : 4.9448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.966471 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.059551 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.084271 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.064686 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.097457 |
| 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.044646 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.065308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196032
Printed all double excitations greater than 0.039644
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1644227974 4.4741719128
2 0.2646822998 7.2023717522
3 0.3371970002 9.1755971259
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.746061644066387
@@ 3 2 -7.645802141709068
@@ 3 3 -7.573287441296944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4734 %
Double Excitation Contribution (+/-): 0.0070 % / 0.5197 %
||T1||/||T2|| : 13.7433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.688551 |
| 3 1 | 2 2 | 13 | | -0.629551 |
| 3 1 | 3 2 | 14 | | 0.263234 |
| 3 1 | 4 2 | 15 | | -0.212214 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.020452 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.027178 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.021217 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.027379 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.021738 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.016151 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.017069 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.016492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199473
Printed all double excitations greater than 0.014514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9563 %
Double Excitation Contribution (+/-): 0.0064 % / 1.0372 %
||T1||/||T2|| : 9.7373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.710592 |
| 3 1 | 2 2 | 13 | | 0.620489 |
| 3 1 | 4 2 | 15 | | 0.237638 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032746 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.041607 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.031369 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.040572 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.027829 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.022231 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.027926 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.024192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198954
Printed all double excitations greater than 0.020432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2273 %
Double Excitation Contribution (+/-): 0.0069 % / 0.7657 %
||T1||/||T2|| : 11.3325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | 0.340324 |
| 3 1 | 3 2 | 14 | | 0.922972 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.019507 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.020074 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.031684 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.035326 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029388 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.031778 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.028695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199226
Printed all double excitations greater than 0.017580
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.262
Start vector guessed from diagonal
... selected element no.284
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3490045749 9.4968975795
2 0.7159617975 19.4823115501
3 0.7820178474 21.2797881051
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.561479866529619
@@ 4 2 -7.194522644010106
@@ 4 3 -7.128466594046122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5786 %
Double Excitation Contribution : 4.4214 %
||T1||/||T2|| : 4.6494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.973839 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.077538 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.089640 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.082991 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.083675 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.067284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.195529
Printed all double excitations greater than 0.042054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0528 %
Double Excitation Contribution : 99.9472 %
||T1||/||T2|| : 0.0230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.022039 |
| 4 1 | 3 2 | 7 | | 0.005774 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.004595
Printed all double excitations greater than 0.199947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9450 %
Double Excitation Contribution : 13.0550 %
||T1||/||T2|| : 2.5807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.702368 |
| 4 1 | 3 2 | 7 | | 0.607168 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.177742 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.177749 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.119769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.186489
Printed all double excitations greater than 0.072264
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3494873656 9.5100349824
2 0.7157786291 19.4773272849
3 0.7806993703 21.2439105173
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.560997075840858
@@ 4 2 -7.194705812391297
@@ 4 3 -7.129785071175710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2001 %
Double Excitation Contribution (+/-): 0.0065 % / 0.7934 %
||T1||/||T2|| : 11.1361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.990980 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.032534 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.040489 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.033637 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.040332 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.033560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199198
Printed all double excitations greater than 0.017888
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0604 %
Double Excitation Contribution (+/-): 0.0057 % / 0.9339 %
||T1||/||T2|| : 10.2679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | -0.632614 |
| 4 1 | 3 2 | 7 | | -0.763763 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.036243 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.036247 |
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.025712 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.024202 |
| 4 1 1 1 | 4 9 1 2 | 4 31 | (-) 728 | -0.019724 |
| 4 1 1 1 | 2 9 2 2 | 6 31 | (-) 730 | 0.020386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199058
Printed all double excitations greater than 0.019386
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster RSTAR energy : -7.9104844414620477
Iter. 1: Coupled cluster CCSD energy : -7.9183912133743686
Iter. 2: Coupled cluster CCSD energy : -7.9215306836270631
Iter. 3: Coupled cluster CCSD energy : -7.9215551603191523
Iter. 4: Coupled cluster CCSD energy : -7.9215606429342884
Iter. 5: Coupled cluster CCSD energy : -7.9215687233112240
Iter. 6: Coupled cluster CCSD energy : -7.9215729978156544
Iter. 7: Coupled cluster CCSD energy : -7.9215744220337454
Iter. 8: Coupled cluster CCSD energy : -7.9215742811177234
Iter. 9: Coupled cluster CCSD energy : -7.9215742109198457
Iter. 10: Coupled cluster CCSD energy : -7.9215741629309235
Iter. 11: Coupled cluster CCSD energy : -7.9215741439446505
Iter. 12: Coupled cluster CCSD energy : -7.9215741561704069
Iter. 13: Coupled cluster CCSD energy : -7.9215741610869221
CCSD energy converged to within 0.10D-07 is -7.921574161087
Final 2-norm of the CC vector function: 1.32240634D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8626400975
Total RSTAR energy: -7.9104844415
Total CCSD energy: -7.9215741611
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1576
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1404981993 3.8231504829
2 0.2405024843 6.5444055031
3 0.2638307891 7.1792009694
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.781075961753167
@@ 1 2 -7.681071676810820
@@ 1 3 -7.657743371957697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0040 %
Double Excitation Contribution : 7.9960 %
||T1||/||T2|| : 3.3921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.849799 |
| 1 1 | 2 2 | 24 | | 0.216385 |
| 1 1 | 3 2 | 25 | | -0.355056 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.085249 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.122867 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.104623 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.113669 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.103191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.191837
Printed all double excitations greater than 0.056554
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7663 %
Double Excitation Contribution : 8.2337 %
||T1||/||T2|| : 3.3384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.878032 |
| 1 1 | 3 2 | 25 | | 0.331132 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.076582 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.112558 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.089364 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.149928 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.103016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.191589
Printed all double excitations greater than 0.057389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3898 %
Double Excitation Contribution : 7.6102 %
||T1||/||T2|| : 3.4843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.428210 |
| 1 1 | 2 2 | 24 | | -0.248005 |
| 1 1 | 3 2 | 25 | | 0.798201 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.079604 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.065216 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.098032 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.088185 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.107442 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.098120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.192239
Printed all double excitations greater than 0.055173
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3108
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1273080095 3.4642271594
2 0.2208600512 6.0099077091
3 0.2630076173 7.1568013251
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.794266151589377
@@ 1 2 -7.700714109912168
@@ 1 3 -7.658566543765098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8417 %
Double Excitation Contribution (+/-): 0.0118 % / 1.1466 %
||T1||/||T2|| : 9.2374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.835129 |
| 1 1 | 2 2 | 24 | | 0.336878 |
| 1 1 | 3 2 | 25 | | -0.313907 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.033283 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036342 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.046520 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.046350 |
| 1 1 1 1 | 11 1 2 2 | 33 23 | (-) 551 | -0.023089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.198838
Printed all double excitations greater than 0.021525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4096 %
Double Excitation Contribution (+/-): 0.0051 % / 1.5853 %
||T1||/||T2|| : 7.8663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.250360 |
| 1 1 | 2 2 | 24 | | 0.803668 |
| 1 1 | 3 2 | 25 | | 0.373117 |
| 1 1 | 6 2 | 28 | | -0.315835 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056949 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.032817 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034949 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.041065 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.044524 |
| 1 1 1 1 | 11 2 2 2 | 33 24 | (-) 552 | -0.025515 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.027555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198403
Printed all double excitations greater than 0.025222
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9248 %
Double Excitation Contribution (+/-): 0.0086 % / 2.0666 %
||T1||/||T2|| : 6.8694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.451456 |
| 1 1 | 2 2 | 24 | | -0.211643 |
| 1 1 | 3 2 | 25 | | 0.823526 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.041631 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.042156 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.031584 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.040274 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.031824 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.049423 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.044224 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.054833 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.049256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.197914
Printed all double excitations greater than 0.028811
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1805057837 4.9118122336
2 0.2694048199 7.3308780627
3 0.3453703365 9.3980049201
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.741068377340917
@@ 2 2 -7.652169341174049
@@ 2 3 -7.576203824628085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1760 %
Double Excitation Contribution : 8.8240 %
||T1||/||T2|| : 3.2145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.765453 |
| 2 1 | 2 2 | 13 | | -0.540594 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.085038 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.099390 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.088488 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.109470 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096350 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065609 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.070430 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.069469 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.070918 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.068898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.190972
Printed all double excitations greater than 0.059410
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8139 %
Double Excitation Contribution : 8.1861 %
||T1||/||T2|| : 3.3490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.568257 |
| 2 1 | 2 2 | 13 | | 0.738301 |
| 2 1 | 4 2 | 15 | | 0.211325 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.058050 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.076540 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.057623 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.089236 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070027 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.079101 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.088063 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086502 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.098295 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.092994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.191639
Printed all double excitations greater than 0.057223
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2650 %
Double Excitation Contribution : 8.7350 %
||T1||/||T2|| : 3.2324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.938061 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.091345 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.122394 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.099043 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.150115 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.116513 |
| 2 1 1 1 | 11 6 1 2 | 11 28 | 605 | -0.070468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.191065
Printed all double excitations greater than 0.059110
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1602968667 4.3618996262
2 0.2603666728 7.0849375684
3 0.3308054927 9.0016753617
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.761277294430897
@@ 2 2 -7.661207488310144
@@ 2 3 -7.590768668347282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5089 %
Double Excitation Contribution (+/-): 0.0085 % / 1.4827 %
||T1||/||T2|| : 8.1280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.692319 |
| 2 1 | 2 2 | 13 | | -0.624430 |
| 2 1 | 3 2 | 14 | | 0.255033 |
| 2 1 | 4 2 | 15 | | -0.204977 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.031981 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.039687 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033671 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045041 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039176 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.024828 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.030905 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.026715 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033757 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198503
Printed all double excitations greater than 0.024422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9904 %
Double Excitation Contribution (+/-): 0.0067 % / 2.0029 %
||T1||/||T2|| : 6.9829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.697240 |
| 2 1 | 2 2 | 13 | | 0.629218 |
| 2 1 | 4 2 | 15 | | 0.240577 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037891 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046487 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039969 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.055416 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046498 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030019 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.036948 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029685 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038823 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.033049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197980
Printed all double excitations greater than 0.028352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0816 %
Double Excitation Contribution (+/-): 0.0072 % / 1.9112 %
||T1||/||T2|| : 7.1503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | 0.319628 |
| 2 1 | 3 2 | 14 | | 0.924264 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028443 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048723 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.053593 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.045743 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.056960 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.051777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198072
Printed all double excitations greater than 0.027701
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1805057837 4.9118122336
2 0.2694048199 7.3308780627
3 0.3453703365 9.3980049201
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.741068377340918
@@ 3 2 -7.652169341174049
@@ 3 3 -7.576203824628084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1760 %
Double Excitation Contribution : 8.8240 %
||T1||/||T2|| : 3.2145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.765453 |
| 3 1 | 2 2 | 13 | | -0.540594 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.085038 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.099390 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.088488 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.109470 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096350 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065609 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.070430 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.069469 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.070918 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.068898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.190972
Printed all double excitations greater than 0.059410
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8139 %
Double Excitation Contribution : 8.1861 %
||T1||/||T2|| : 3.3490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.568257 |
| 3 1 | 2 2 | 13 | | 0.738301 |
| 3 1 | 4 2 | 15 | | 0.211325 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.058050 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.076540 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.057623 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.089236 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070027 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.079101 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.088063 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086502 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.098295 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.092994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.191639
Printed all double excitations greater than 0.057223
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2650 %
Double Excitation Contribution : 8.7350 %
||T1||/||T2|| : 3.2324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.938061 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.091345 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.122394 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.099043 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.150115 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.116513 |
| 3 1 1 1 | 11 6 1 2 | 11 28 | 605 | -0.070468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.191065
Printed all double excitations greater than 0.059110
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1602968667 4.3618996262
2 0.2603666728 7.0849375684
3 0.3308054927 9.0016753617
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.761277294430897
@@ 3 2 -7.661207488310142
@@ 3 3 -7.590768668347282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5089 %
Double Excitation Contribution (+/-): 0.0085 % / 1.4827 %
||T1||/||T2|| : 8.1280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.692319 |
| 3 1 | 2 2 | 13 | | -0.624430 |
| 3 1 | 3 2 | 14 | | 0.255033 |
| 3 1 | 4 2 | 15 | | -0.204977 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.031981 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.039687 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033671 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045041 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039176 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.024828 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.030905 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.026715 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033757 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198503
Printed all double excitations greater than 0.024422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9904 %
Double Excitation Contribution (+/-): 0.0067 % / 2.0029 %
||T1||/||T2|| : 6.9829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.697240 |
| 3 1 | 2 2 | 13 | | 0.629218 |
| 3 1 | 4 2 | 15 | | 0.240577 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037891 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046487 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039969 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.055416 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046498 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030019 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.036948 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029685 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038823 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.033049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197980
Printed all double excitations greater than 0.028352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0816 %
Double Excitation Contribution (+/-): 0.0072 % / 1.9112 %
||T1||/||T2|| : 7.1503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | 0.319628 |
| 3 1 | 3 2 | 14 | | 0.924264 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028443 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048723 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.053593 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.045743 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.056960 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.051777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198072
Printed all double excitations greater than 0.027701
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3414759663 9.2920337176
2 0.5839718362 15.8906820036
3 0.7134534665 19.4140563940
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.580098194782837
@@ 4 2 -7.337602324852690
@@ 4 3 -7.208120694545146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1684 %
Double Excitation Contribution : 8.8316 %
||T1||/||T2|| : 3.2129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.950568 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.098677 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.118674 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.104600 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.133166 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.116022 |
| 4 1 1 1 | 1 5 1 2 | 1 27 | 693 | -0.063368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.190964
Printed all double excitations greater than 0.059436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8756 %
Double Excitation Contribution : 97.1244 %
||T1||/||T2|| : 0.1721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.057268 |
| 4 1 | 2 2 | 6 | | -0.055978 |
| 4 1 | 3 2 | 7 | | -0.149258 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.284361 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.357543 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.208185 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.357544 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.399683 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.240242 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.208185 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.240242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8527
Printed all single excitations greater than 0.033915
Printed all double excitations greater than 0.197103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0400 %
Double Excitation Contribution : 91.9600 %
||T1||/||T2|| : 0.2957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.138275 |
| 4 1 | 3 2 | 7 | | 0.243602 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.464833 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.241696 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.241659 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.411233 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.201990 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.222061 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.201987 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.222063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8722
Printed all single excitations greater than 0.056710
Printed all double excitations greater than 0.191792
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3414111020 9.2902686700
2 0.5752187383 15.6524980919
3 0.6992383027 19.0272421085
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.580163059087851
@@ 4 2 -7.346355422815656
@@ 4 3 -7.222335858407813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9300 %
Double Excitation Contribution (+/-): 0.0067 % / 2.0633 %
||T1||/||T2|| : 6.8781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.984686 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.050125 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.060510 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.052507 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.068196 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.059984 |
| 4 1 1 1 | 1 5 1 2 | 1 27 | (-) 693 | 0.032262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.197919
Printed all double excitations greater than 0.028775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0168 % / 99.9832 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.286297 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.363723 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.215996 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.363723 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.417871 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.254433 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.215996 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.254433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8625
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 : 19.0272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9132 %
Double Excitation Contribution (+/-): 0.0089 % / 99.0779 %
||T1||/||T2|| : 0.0960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.074291 |
| 4 1 | 3 2 | 7 | | 0.057783 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.504286 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.273466 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.343268 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.504286 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.273466 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.343268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.019112
Printed all double excitations greater than 0.199085
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster RSTAR energy : -7.9215741610869221
Iter. 1: Coupled cluster CC3 energy : -7.9217110563853588
Iter. 2: Coupled cluster CC3 energy : -7.9217348008188049
Iter. 3: Coupled cluster CC3 energy : -7.9217426598340195
Iter. 4: Coupled cluster CC3 energy : -7.9217442224786012
Iter. 5: Coupled cluster CC3 energy : -7.9217443021936633
Iter. 6: Coupled cluster CC3 energy : -7.9217441696169635
Iter. 7: Coupled cluster CC3 energy : -7.9217441741275243
CC3 energy converged to within 0.10D-07 is -7.921744174128
Final 2-norm of the CC vector function: 1.60718323D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8626400975
Total RSTAR energy: -7.9215741611
Total CC3 energy: -7.9217441741
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1576
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.263831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1401411617 3.8134349956
2 0.2403034692 6.5389900267
3 0.2636701300 7.1748292114
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.781603012391265
@@ 1 2 -7.681440704953869
@@ 1 3 -7.658074044153741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7765 %
Double Excitation Contribution : 8.2235 %
||T1||/||T2|| : 3.3407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.848406 |
| 1 1 | 2 2 | 24 | | 0.217115 |
| 1 1 | 3 2 | 25 | | -0.354573 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.086853 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.125013 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.106236 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.115162 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.104083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.191600
Printed all double excitations greater than 0.057353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6179 %
Double Excitation Contribution : 8.3821 %
||T1||/||T2|| : 3.3061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.876941 |
| 1 1 | 3 2 | 25 | | 0.331593 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.077757 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.113882 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090353 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.151320 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.103632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.191435
Printed all double excitations greater than 0.057904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2218 %
Double Excitation Contribution : 7.7782 %
||T1||/||T2|| : 3.4433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.428622 |
| 1 1 | 2 2 | 24 | | -0.246111 |
| 1 1 | 3 2 | 25 | | 0.797530 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.080929 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.065723 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.099626 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.089481 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.108667 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.098975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.192064
Printed all double excitations greater than 0.055779
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= 0.263670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140141 3.813435
2 0.240303 6.538990
3 0.263670 7.174829
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 -7.658074038945597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7765 %
Double Excitation Contribution : 8.2235 %
||T1||/||T2|| : 3.3407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.848406 |
| 1 1 | 2 2 | 24 | | 0.217115 |
| 1 1 | 3 2 | 25 | | -0.354573 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.086853 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.125013 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.106236 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.115162 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.104083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.191600
Printed all double excitations greater than 0.057353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6179 %
Double Excitation Contribution : 8.3821 %
||T1||/||T2|| : 3.3061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.876941 |
| 1 1 | 3 2 | 25 | | 0.331593 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.077757 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.113882 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090353 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.151320 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.103632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.191435
Printed all double excitations greater than 0.057904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2218 %
Double Excitation Contribution : 7.7782 %
||T1||/||T2|| : 3.4433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.428622 |
| 1 1 | 2 2 | 24 | | -0.246111 |
| 1 1 | 3 2 | 25 | | 0.797530 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.080929 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.065723 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.099626 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.089481 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.108667 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.098975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.192064
Printed all double excitations greater than 0.055779
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= 0.240303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140143 3.813474
2 0.240304 6.539006
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.681440109263779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7765 %
Double Excitation Contribution : 8.2235 %
||T1||/||T2|| : 3.3407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.848407 |
| 1 1 | 2 2 | 24 | | 0.217111 |
| 1 1 | 3 2 | 25 | | -0.354575 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.086853 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.125013 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.106236 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.115162 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.104083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.191600
Printed all double excitations greater than 0.057353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6179 %
Double Excitation Contribution : 8.3821 %
||T1||/||T2|| : 3.3061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.876942 |
| 1 1 | 3 2 | 25 | | 0.331592 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.077757 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.113882 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090353 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.151320 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.103632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.191435
Printed all double excitations greater than 0.057904
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140152 3.813724
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.781592381947399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7818 %
Double Excitation Contribution : 8.2182 %
||T1||/||T2|| : 3.3419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.848433 |
| 1 1 | 2 2 | 24 | | 0.217107 |
| 1 1 | 3 2 | 25 | | -0.354580 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.086795 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.124954 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.106212 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.115129 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.104072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.191606
Printed all double excitations greater than 0.057335
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3108
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.263008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1273219388 3.4646061946
2 0.2207970436 6.0081931871
3 0.2628535660 7.1526093742
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.794422235344405
@@ 1 2 -7.700947130478781
@@ 1 3 -7.658890608170037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8122 %
Double Excitation Contribution (+/-): 0.0124 % / 1.1754 %
||T1||/||T2|| : 9.1210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.835172 |
| 1 1 | 2 2 | 24 | | 0.336129 |
| 1 1 | 3 2 | 25 | | -0.314477 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.033863 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036900 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.047076 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.046780 |
| 1 1 1 1 | 11 1 2 2 | 33 23 | (-) 551 | -0.023197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3748 %
Double Excitation Contribution (+/-): 0.0054 % / 1.6198 %
||T1||/||T2|| : 7.7801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.248901 |
| 1 1 | 2 2 | 24 | | 0.803992 |
| 1 1 | 3 2 | 25 | | 0.372859 |
| 1 1 | 6 2 | 28 | | -0.315892 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.057875 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.033222 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035363 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.041457 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.044832 |
| 1 1 1 1 | 11 2 2 2 | 33 24 | (-) 552 | -0.025657 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.027954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198368
Printed all double excitations greater than 0.025497
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8736 %
Double Excitation Contribution (+/-): 0.0091 % / 2.1173 %
||T1||/||T2|| : 6.7844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.451626 |
| 1 1 | 2 2 | 24 | | -0.212336 |
| 1 1 | 3 2 | 25 | | 0.822988 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.042216 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.043092 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.031938 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.040723 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.032056 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.050216 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.044866 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.055495 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.049667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.197862
Printed all double excitations greater than 0.029164
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= 0.262854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127322 3.464606
2 0.220797 6.008193
3 0.262854 7.152609
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 -7.658890613964559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8122 %
Double Excitation Contribution (+/-): 0.0124 % / 1.1754 %
||T1||/||T2|| : 9.1210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.835172 |
| 1 1 | 2 2 | 24 | | 0.336129 |
| 1 1 | 3 2 | 25 | | -0.314477 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.033863 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036900 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.047076 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.046780 |
| 1 1 1 1 | 11 1 2 2 | 33 23 | (-) 551 | -0.023197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3748 %
Double Excitation Contribution (+/-): 0.0054 % / 1.6198 %
||T1||/||T2|| : 7.7801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.248901 |
| 1 1 | 2 2 | 24 | | 0.803992 |
| 1 1 | 3 2 | 25 | | 0.372859 |
| 1 1 | 6 2 | 28 | | -0.315892 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.057875 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.033222 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035363 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.041457 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.044832 |
| 1 1 1 1 | 11 2 2 2 | 33 24 | (-) 552 | -0.025657 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.027954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198368
Printed all double excitations greater than 0.025497
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8736 %
Double Excitation Contribution (+/-): 0.0091 % / 2.1173 %
||T1||/||T2|| : 6.7844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.451626 |
| 1 1 | 2 2 | 24 | | -0.212336 |
| 1 1 | 3 2 | 25 | | 0.822988 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.042216 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.043092 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.031938 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.040723 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.032056 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.050216 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.044866 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.055495 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.049667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.197862
Printed all double excitations greater than 0.029164
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= 0.220797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127320 3.464555
2 0.220796 6.008164
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.700948207272885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8122 %
Double Excitation Contribution (+/-): 0.0124 % / 1.1754 %
||T1||/||T2|| : 9.1209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.835173 |
| 1 1 | 2 2 | 24 | | 0.336127 |
| 1 1 | 3 2 | 25 | | -0.314478 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.033863 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036900 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.047076 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.046780 |
| 1 1 1 1 | 11 1 2 2 | 33 23 | (-) 551 | -0.023197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3748 %
Double Excitation Contribution (+/-): 0.0054 % / 1.6198 %
||T1||/||T2|| : 7.7801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.248896 |
| 1 1 | 2 2 | 24 | | 0.803994 |
| 1 1 | 3 2 | 25 | | 0.372857 |
| 1 1 | 6 2 | 28 | | -0.315893 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.057875 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.033221 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035363 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.041457 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.044832 |
| 1 1 1 1 | 11 2 2 2 | 33 24 | (-) 552 | -0.025657 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.027954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198368
Printed all double excitations greater than 0.025497
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.127320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127316 3.464444
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.794428190427720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8122 %
Double Excitation Contribution (+/-): 0.0124 % / 1.1754 %
||T1||/||T2|| : 9.1209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.835173 |
| 1 1 | 2 2 | 24 | | 0.336127 |
| 1 1 | 3 2 | 25 | | -0.314478 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.033863 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036900 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.047076 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.046780 |
| 1 1 1 1 | 11 1 2 2 | 33 23 | (-) 551 | -0.023197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021797
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.345370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1802457633 4.9047367185
2 0.2692176390 7.3257846123
3 0.3452024327 9.3934360272
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.741498410786700
@@ 2 2 -7.652526535078386
@@ 2 3 -7.576541741397943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9856 %
Double Excitation Contribution : 9.0144 %
||T1||/||T2|| : 3.1770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.764112 |
| 2 1 | 2 2 | 13 | | -0.540610 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086450 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.100665 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089452 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.110483 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096923 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066918 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071601 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070376 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.071818 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.190773
Printed all double excitations greater than 0.060048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6410 %
Double Excitation Contribution : 8.3590 %
||T1||/||T2|| : 3.3111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.568606 |
| 2 1 | 2 2 | 13 | | 0.736864 |
| 2 1 | 4 2 | 15 | | 0.211286 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.058982 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077529 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.058363 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.090206 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070596 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080568 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089260 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.087513 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.099227 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.093554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.191459
Printed all double excitations greater than 0.057824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0963 %
Double Excitation Contribution : 8.9037 %
||T1||/||T2|| : 3.1986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.937135 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.092912 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.124017 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100178 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.151526 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.117240 |
| 2 1 1 1 | 11 6 1 2 | 11 28 | 605 | -0.070773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.190889
Printed all double excitations greater than 0.059678
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= 0.345202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180246 4.904737
2 0.269218 7.325785
3 0.345202 9.393436
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 -7.576541735161990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9856 %
Double Excitation Contribution : 9.0144 %
||T1||/||T2|| : 3.1770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.764112 |
| 2 1 | 2 2 | 13 | | -0.540610 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086450 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.100665 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089452 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.110483 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096923 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066918 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071601 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070376 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.071818 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.190773
Printed all double excitations greater than 0.060048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6410 %
Double Excitation Contribution : 8.3590 %
||T1||/||T2|| : 3.3111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.568606 |
| 2 1 | 2 2 | 13 | | 0.736864 |
| 2 1 | 4 2 | 15 | | 0.211286 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.058982 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077529 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.058363 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.090206 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070596 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080568 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089260 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.087513 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.099227 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.093554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.191459
Printed all double excitations greater than 0.057824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0963 %
Double Excitation Contribution : 8.9037 %
||T1||/||T2|| : 3.1986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.937135 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.092912 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.124017 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100178 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.151526 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.117240 |
| 2 1 1 1 | 11 6 1 2 | 11 28 | 605 | -0.070773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.190889
Printed all double excitations greater than 0.059678
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= 0.269218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180250 4.904853
2 0.269221 7.325872
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.652523333721285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9856 %
Double Excitation Contribution : 9.0144 %
||T1||/||T2|| : 3.1770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.764119 |
| 2 1 | 2 2 | 13 | | -0.540600 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086450 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.100666 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089453 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.110484 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096924 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066917 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071600 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070375 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.071817 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.190773
Printed all double excitations greater than 0.060048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6410 %
Double Excitation Contribution : 8.3590 %
||T1||/||T2|| : 3.3111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.568595 |
| 2 1 | 2 2 | 13 | | 0.736871 |
| 2 1 | 4 2 | 15 | | 0.211288 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.058981 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077527 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.058362 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.090205 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070595 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080569 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089261 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.087514 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.099228 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.093555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.191459
Printed all double excitations greater than 0.057824
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180255 4.904994
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.741488948987551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9912 %
Double Excitation Contribution : 9.0088 %
||T1||/||T2|| : 3.1781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.764147 |
| 2 1 | 2 2 | 13 | | -0.540612 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086392 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.100619 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089421 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.110458 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096912 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066872 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071566 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070349 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.071799 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.190779
Printed all double excitations greater than 0.060029
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.330805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1602067752 4.3594481134
2 0.2602373701 7.0814190623
3 0.3306979754 8.9987496668
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.761537398911915
@@ 2 2 -7.661506804075437
@@ 2 3 -7.591046198699223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4724 %
Double Excitation Contribution (+/-): 0.0089 % / 1.5187 %
||T1||/||T2|| : 8.0288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.692132 |
| 2 1 | 2 2 | 13 | | -0.624357 |
| 2 1 | 3 2 | 14 | | 0.254863 |
| 2 1 | 4 2 | 15 | | -0.205133 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032591 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040284 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034130 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045541 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039482 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025380 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031452 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027135 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034188 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198467
Printed all double excitations greater than 0.024719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9462 %
Double Excitation Contribution (+/-): 0.0072 % / 2.0466 %
||T1||/||T2|| : 6.9058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.696990 |
| 2 1 | 2 2 | 13 | | 0.629180 |
| 2 1 | 4 2 | 15 | | 0.240711 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038554 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047106 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.040449 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.055983 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046826 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030562 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.037480 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030091 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039249 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.033323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197936
Printed all double excitations greater than 0.028662
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0355 %
Double Excitation Contribution (+/-): 0.0077 % / 1.9568 %
||T1||/||T2|| : 7.0642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | 0.319009 |
| 2 1 | 3 2 | 14 | | 0.924225 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028822 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049609 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.054359 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046310 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.057583 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198026
Printed all double excitations greater than 0.028032
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= 0.330698
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160207 4.359448
2 0.260237 7.081419
3 0.330698 8.998750
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 -7.591046202475765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4724 %
Double Excitation Contribution (+/-): 0.0089 % / 1.5187 %
||T1||/||T2|| : 8.0288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.692132 |
| 2 1 | 2 2 | 13 | | -0.624357 |
| 2 1 | 3 2 | 14 | | 0.254863 |
| 2 1 | 4 2 | 15 | | -0.205133 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032591 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040284 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034130 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045541 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039482 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025380 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031452 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027135 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034188 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198467
Printed all double excitations greater than 0.024719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9462 %
Double Excitation Contribution (+/-): 0.0072 % / 2.0466 %
||T1||/||T2|| : 6.9058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.696990 |
| 2 1 | 2 2 | 13 | | 0.629180 |
| 2 1 | 4 2 | 15 | | 0.240711 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038554 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047106 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.040449 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.055983 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046826 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030562 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.037480 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030091 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039249 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.033323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197936
Printed all double excitations greater than 0.028662
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0355 %
Double Excitation Contribution (+/-): 0.0077 % / 1.9568 %
||T1||/||T2|| : 7.0642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | 0.319009 |
| 2 1 | 3 2 | 14 | | 0.924225 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028822 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049609 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.054359 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046310 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.057583 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198026
Printed all double excitations greater than 0.028032
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= 0.260237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160205 4.359403
2 0.260235 7.081360
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.661508976997290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4724 %
Double Excitation Contribution (+/-): 0.0089 % / 1.5187 %
||T1||/||T2|| : 8.0288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.692137 |
| 2 1 | 2 2 | 13 | | -0.624352 |
| 2 1 | 3 2 | 14 | | 0.254862 |
| 2 1 | 4 2 | 15 | | -0.205132 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032592 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040284 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034131 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045541 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039482 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025380 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031452 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027135 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034188 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198467
Printed all double excitations greater than 0.024719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9462 %
Double Excitation Contribution (+/-): 0.0072 % / 2.0466 %
||T1||/||T2|| : 6.9059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.696985 |
| 2 1 | 2 2 | 13 | | 0.629185 |
| 2 1 | 4 2 | 15 | | 0.240713 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038554 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047106 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.040449 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.055983 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046826 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030562 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.037480 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030091 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039250 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.033323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197936
Printed all double excitations greater than 0.028662
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160203 4.359342
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.761541315654628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4724 %
Double Excitation Contribution (+/-): 0.0089 % / 1.5187 %
||T1||/||T2|| : 8.0288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.692137 |
| 2 1 | 2 2 | 13 | | -0.624352 |
| 2 1 | 3 2 | 14 | | 0.254862 |
| 2 1 | 4 2 | 15 | | -0.205132 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032592 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040284 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034131 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045541 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039482 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025380 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031452 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027135 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034188 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198467
Printed all double excitations greater than 0.024719
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.345370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1802457633 4.9047367185
2 0.2692176390 7.3257846123
3 0.3452024327 9.3934360272
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.741498410786700
@@ 3 2 -7.652526535078384
@@ 3 3 -7.576541741397942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9856 %
Double Excitation Contribution : 9.0144 %
||T1||/||T2|| : 3.1770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.764112 |
| 3 1 | 2 2 | 13 | | -0.540610 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086450 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.100665 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089452 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.110483 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096923 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066918 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071601 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070376 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.071818 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.190773
Printed all double excitations greater than 0.060048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6410 %
Double Excitation Contribution : 8.3590 %
||T1||/||T2|| : 3.3111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.568606 |
| 3 1 | 2 2 | 13 | | 0.736864 |
| 3 1 | 4 2 | 15 | | 0.211286 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.058982 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077529 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.058363 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.090206 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070596 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080568 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089260 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.087513 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.099227 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.093554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.191459
Printed all double excitations greater than 0.057824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0963 %
Double Excitation Contribution : 8.9037 %
||T1||/||T2|| : 3.1986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.937135 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.092912 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.124017 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100178 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.151526 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.117240 |
| 3 1 1 1 | 11 6 1 2 | 11 28 | 605 | -0.070773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.190889
Printed all double excitations greater than 0.059678
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= 0.345202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180246 4.904737
2 0.269218 7.325785
3 0.345202 9.393436
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 -7.576541735161990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9856 %
Double Excitation Contribution : 9.0144 %
||T1||/||T2|| : 3.1770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.764112 |
| 3 1 | 2 2 | 13 | | -0.540610 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086450 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.100665 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089452 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.110483 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096923 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066918 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071601 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070376 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.071818 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.190773
Printed all double excitations greater than 0.060048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6410 %
Double Excitation Contribution : 8.3590 %
||T1||/||T2|| : 3.3111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.568606 |
| 3 1 | 2 2 | 13 | | 0.736864 |
| 3 1 | 4 2 | 15 | | 0.211286 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.058982 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077529 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.058363 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.090206 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070596 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080568 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089260 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.087513 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.099227 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.093554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.191459
Printed all double excitations greater than 0.057824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0963 %
Double Excitation Contribution : 8.9037 %
||T1||/||T2|| : 3.1986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.937135 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.092912 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.124017 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100178 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.151526 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.117240 |
| 3 1 1 1 | 11 6 1 2 | 11 28 | 605 | -0.070773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.190889
Printed all double excitations greater than 0.059678
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= 0.269218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180250 4.904853
2 0.269221 7.325872
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.652523333721284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9856 %
Double Excitation Contribution : 9.0144 %
||T1||/||T2|| : 3.1770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.764119 |
| 3 1 | 2 2 | 13 | | -0.540600 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086450 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.100666 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089453 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.110484 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096924 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066917 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071600 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070375 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.071817 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.190773
Printed all double excitations greater than 0.060048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6410 %
Double Excitation Contribution : 8.3590 %
||T1||/||T2|| : 3.3111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.568595 |
| 3 1 | 2 2 | 13 | | 0.736871 |
| 3 1 | 4 2 | 15 | | 0.211288 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.058981 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077527 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.058362 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.090205 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070595 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080569 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089261 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.087514 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.099228 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.093555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.191459
Printed all double excitations greater than 0.057824
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180255 4.904994
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.741488948987552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9912 %
Double Excitation Contribution : 9.0088 %
||T1||/||T2|| : 3.1781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.764147 |
| 3 1 | 2 2 | 13 | | -0.540612 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086392 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.100619 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089421 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.110458 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096912 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066872 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071566 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070349 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.071799 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.190779
Printed all double excitations greater than 0.060029
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.330805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1602067752 4.3594481134
2 0.2602373701 7.0814190623
3 0.3306979754 8.9987496668
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.761537398911915
@@ 3 2 -7.661506804075437
@@ 3 3 -7.591046198699223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4724 %
Double Excitation Contribution (+/-): 0.0089 % / 1.5187 %
||T1||/||T2|| : 8.0288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.692132 |
| 3 1 | 2 2 | 13 | | -0.624357 |
| 3 1 | 3 2 | 14 | | 0.254863 |
| 3 1 | 4 2 | 15 | | -0.205133 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032591 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040284 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034130 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045541 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039482 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025380 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031452 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027135 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034188 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198467
Printed all double excitations greater than 0.024719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9462 %
Double Excitation Contribution (+/-): 0.0072 % / 2.0466 %
||T1||/||T2|| : 6.9058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.696990 |
| 3 1 | 2 2 | 13 | | 0.629180 |
| 3 1 | 4 2 | 15 | | 0.240711 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038554 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047106 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.040449 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.055983 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046826 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030562 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.037480 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030091 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039249 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.033323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197936
Printed all double excitations greater than 0.028662
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0355 %
Double Excitation Contribution (+/-): 0.0077 % / 1.9568 %
||T1||/||T2|| : 7.0642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | 0.319009 |
| 3 1 | 3 2 | 14 | | 0.924225 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028822 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049609 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.054359 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046310 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.057583 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198026
Printed all double excitations greater than 0.028032
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= 0.330698
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160207 4.359448
2 0.260237 7.081419
3 0.330698 8.998750
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 -7.591046202475766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4724 %
Double Excitation Contribution (+/-): 0.0089 % / 1.5187 %
||T1||/||T2|| : 8.0288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.692132 |
| 3 1 | 2 2 | 13 | | -0.624357 |
| 3 1 | 3 2 | 14 | | 0.254863 |
| 3 1 | 4 2 | 15 | | -0.205133 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032591 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040284 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034130 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045541 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039482 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025380 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031452 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027135 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034188 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198467
Printed all double excitations greater than 0.024719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9462 %
Double Excitation Contribution (+/-): 0.0072 % / 2.0466 %
||T1||/||T2|| : 6.9058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.696990 |
| 3 1 | 2 2 | 13 | | 0.629180 |
| 3 1 | 4 2 | 15 | | 0.240711 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038554 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047106 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.040449 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.055983 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046826 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030562 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.037480 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030091 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039249 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.033323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197936
Printed all double excitations greater than 0.028662
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0355 %
Double Excitation Contribution (+/-): 0.0077 % / 1.9568 %
||T1||/||T2|| : 7.0642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | 0.319009 |
| 3 1 | 3 2 | 14 | | 0.924225 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028822 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049609 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.054359 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046310 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.057583 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198026
Printed all double excitations greater than 0.028032
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= 0.260237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160205 4.359403
2 0.260235 7.081360
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.661508976997289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4724 %
Double Excitation Contribution (+/-): 0.0089 % / 1.5187 %
||T1||/||T2|| : 8.0288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.692137 |
| 3 1 | 2 2 | 13 | | -0.624352 |
| 3 1 | 3 2 | 14 | | 0.254862 |
| 3 1 | 4 2 | 15 | | -0.205132 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032592 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040284 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034131 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045541 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039482 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025380 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031452 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027135 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034188 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198467
Printed all double excitations greater than 0.024719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9462 %
Double Excitation Contribution (+/-): 0.0072 % / 2.0466 %
||T1||/||T2|| : 6.9059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.696985 |
| 3 1 | 2 2 | 13 | | 0.629185 |
| 3 1 | 4 2 | 15 | | 0.240713 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038554 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047106 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.040449 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.055983 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046826 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030562 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.037480 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030091 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039250 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.033323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197936
Printed all double excitations greater than 0.028662
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160203 4.359342
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.761541315654630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4724 %
Double Excitation Contribution (+/-): 0.0089 % / 1.5187 %
||T1||/||T2|| : 8.0288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.692137 |
| 3 1 | 2 2 | 13 | | -0.624352 |
| 3 1 | 3 2 | 14 | | 0.254862 |
| 3 1 | 4 2 | 15 | | -0.205132 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032592 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040284 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034131 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045541 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039482 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025380 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031452 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027135 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034188 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198467
Printed all double excitations greater than 0.024719
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.713453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3412742424 9.2865445303
2 0.5759608192 15.6726911418
3 0.7058356392 19.2067647679
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.580469931750001
@@ 4 2 -7.345783354902858
@@ 4 3 -7.215908534907026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9740 %
Double Excitation Contribution : 9.0260 %
||T1||/||T2|| : 3.1748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.949530 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.100297 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.120235 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.105693 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.134458 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.116745 |
| 4 1 1 1 | 1 5 1 2 | 1 27 | 693 | -0.063599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.190761
Printed all double excitations greater than 0.060087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6317 %
Double Excitation Contribution : 97.3683 %
||T1||/||T2|| : 0.1644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.057453 |
| 4 1 | 2 2 | 6 | | -0.053131 |
| 4 1 | 3 2 | 7 | | -0.141884 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.286998 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.360354 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.206497 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.360354 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.401817 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.237914 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.206497 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.237914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8534
Printed all single excitations greater than 0.032445
Printed all double excitations greater than 0.197351
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6500 %
Double Excitation Contribution : 93.3500 %
||T1||/||T2|| : 0.2669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.124084 |
| 4 1 | 3 2 | 7 | | 0.222223 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.468130 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.239726 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.239660 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.424970 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.203790 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.226164 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.203785 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.226167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8745
Printed all single excitations greater than 0.051575
Printed all double excitations greater than 0.193236
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= 0.705836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341275 9.286555
2 0.575975 15.673080
3 0.705850 19.207143
Converged root to diff. -0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.215894639988877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9740 %
Double Excitation Contribution : 9.0260 %
||T1||/||T2|| : 3.1748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.949530 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.100297 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.120235 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.105694 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.134459 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.116746 |
| 4 1 1 1 | 1 5 1 2 | 1 27 | 693 | -0.063599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.190761
Printed all double excitations greater than 0.060087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6317 %
Double Excitation Contribution : 97.3683 %
||T1||/||T2|| : 0.1644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.057451 |
| 4 1 | 2 2 | 6 | | -0.053132 |
| 4 1 | 3 2 | 7 | | -0.141888 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.286992 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.360350 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.206495 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.360350 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.401823 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.237917 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.206495 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.237917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8534
Printed all single excitations greater than 0.032445
Printed all double excitations greater than 0.197351
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6499 %
Double Excitation Contribution : 93.3501 %
||T1||/||T2|| : 0.2669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.124083 |
| 4 1 | 3 2 | 7 | | 0.222221 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.468134 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.239731 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.239665 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.424964 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.203787 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.226161 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.203782 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.226164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8745
Printed all single excitations greater than 0.051575
Printed all double excitations greater than 0.193236
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= 0.575975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341281 9.286741
2 0.576210 15.679480
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= 0.576210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341281 9.286740
2 0.576210 15.679469
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.345534269614605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9787 %
Double Excitation Contribution : 9.0213 %
||T1||/||T2|| : 3.1757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.949556 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.100258 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.120192 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.105668 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.134429 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.116737 |
| 4 1 1 1 | 1 5 1 2 | 1 27 | 693 | -0.063603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.190765
Printed all double excitations greater than 0.060071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6362 %
Double Excitation Contribution : 97.3638 %
||T1||/||T2|| : 0.1645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.057431 |
| 4 1 | 2 2 | 6 | | -0.053199 |
| 4 1 | 3 2 | 7 | | -0.142027 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.286907 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.360275 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.206559 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.360275 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.401772 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.237971 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.206559 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.237971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8534
Printed all single excitations greater than 0.032473
Printed all double excitations greater than 0.197346
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.341281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341293 9.287046
Converged root to diff. -0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.580451490911151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9868 %
Double Excitation Contribution : 9.0132 %
||T1||/||T2|| : 3.1772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.949599 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.100177 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.120116 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.105611 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.134377 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.116711 |
| 4 1 1 1 | 1 5 1 2 | 1 27 | 693 | -0.063600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.190774
Printed all double excitations greater than 0.060044
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.699238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3412898126 9.2869682175
2 0.5669488697 15.4274635218
3 0.6909514494 18.8017453598
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.580454361531363
@@ 4 2 -7.354795304390385
@@ 4 3 -7.230792724738082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8804 %
Double Excitation Contribution (+/-): 0.0072 % / 2.1125 %
||T1||/||T2|| : 6.7954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.984436 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.051121 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.061454 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053232 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.068977 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060455 |
| 4 1 1 1 | 1 5 1 2 | 1 27 | (-) 693 | 0.032435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.197869
Printed all double excitations greater than 0.029118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0163 % / 99.9837 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.287938 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.365767 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.213838 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.365767 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.420218 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.252094 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.213838 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.252094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8635
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 : 18.8017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7601 %
Double Excitation Contribution (+/-): 0.0089 % / 99.2310 %
||T1||/||T2|| : 0.0875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.067795 |
| 4 1 | 3 2 | 7 | | 0.052243 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.507068 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.269938 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.344708 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.507068 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.269938 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.344708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.017437
Printed all double excitations greater than 0.199238
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= 0.690951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341289 9.286959
2 0.566965 15.427898
3 0.690968 18.802185
Converged root to diff. -0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.230776566950420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8804 %
Double Excitation Contribution (+/-): 0.0072 % / 2.1125 %
||T1||/||T2|| : 6.7954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.984436 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.051121 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.061454 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053232 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.068977 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060455 |
| 4 1 1 1 | 1 5 1 2 | 1 27 | (-) 693 | 0.032435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.197869
Printed all double excitations greater than 0.029118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0163 % / 99.9837 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.287938 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.365767 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.213838 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.365767 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.420218 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.252094 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.213838 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.252094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8635
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 : 18.8022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7601 %
Double Excitation Contribution (+/-): 0.0089 % / 99.2310 %
||T1||/||T2|| : 0.0875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.067795 |
| 4 1 | 3 2 | 7 | | 0.052243 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.507068 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.269938 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.344708 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.507068 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.269938 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.344708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.017437
Printed all double excitations greater than 0.199238
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= 0.566965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341284 9.286822
2 0.567195 15.434174
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= 0.567195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341284 9.286822
2 0.567195 15.434163
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.354549115681658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8804 %
Double Excitation Contribution (+/-): 0.0072 % / 2.1125 %
||T1||/||T2|| : 6.7954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.984436 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.051121 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.061454 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053232 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.068977 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060455 |
| 4 1 1 1 | 1 5 1 2 | 1 27 | (-) 693 | 0.032435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.197869
Printed all double excitations greater than 0.029118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0163 % / 99.9837 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.287891 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.365713 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.213914 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.365713 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.420140 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.252140 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.213914 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.252140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8635
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= 0.341284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341296 9.287130
Converged root to diff. -0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.580448406757700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8831 %
Double Excitation Contribution (+/-): 0.0071 % / 2.1098 %
||T1||/||T2|| : 6.7999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.984451 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.051057 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.061391 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053187 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.068937 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060442 |
| 4 1 1 1 | 1 5 1 2 | 1 27 | (-) 693 | 0.032438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.197872
Printed all double excitations greater than 0.029099
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.8626400975
Total MP2 energy: -7.9103652327
Total CC2 energy: -7.9104844415
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1480393 | 4.02835 | 32490.871 | 96.55 |
| ^1A1 | 2 | 0.2478302 | 6.74380 | 54392.452 | 96.06 |
| ^1A1 | 3 | 0.2685654 | 7.30804 | 58943.301 | 95.90 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1293602 | 3.52007 | 28391.280 | 99.50 |
| ^3A1 | 2 | 0.2241856 | 6.10040 | 49203.056 | 99.27 |
| ^3A1 | 3 | 0.2681379 | 7.29640 | 58849.474 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1883515 | 5.12530 | 41338.367 | 95.69 |
| ^1B1 | 2 | 0.2749720 | 7.48237 | 60349.387 | 95.68 |
| ^1B1 | 3 | 0.3544438 | 9.64491 | 77791.423 | 96.07 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1644228 | 4.47417 | 36086.633 | 99.47 |
| ^3B1 | 2 | 0.2646823 | 7.20237 | 58091.050 | 98.96 |
| ^3B1 | 3 | 0.3371970 | 9.17560 | 74006.187 | 99.23 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1883515 | 5.12530 | 41338.367 | 95.69 |
| ^1B2 | 2 | 0.2749720 | 7.48237 | 60349.387 | 95.68 |
| ^1B2 | 3 | 0.3544438 | 9.64491 | 77791.423 | 96.07 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1644228 | 4.47417 | 36086.633 | 99.47 |
| ^3B2 | 2 | 0.2646823 | 7.20237 | 58091.050 | 98.96 |
| ^3B2 | 3 | 0.3371970 | 9.17560 | 74006.187 | 99.23 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3490046 | 9.49690 | 76597.650 | 95.58 |
| ^1A2 | 2 | 0.7159618 | 19.48231 | 157135.450 | 0.05 |
| ^1A2 | 3 | 0.7820178 | 21.27979 | 171633.077 | 86.94 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3494874 | 9.51003 | 76703.610 | 99.20 |
| ^3A2 | 2 | 0.7157786 | 19.47733 | 157095.249 | 0.00 |
| ^3A2 | 3 | 0.7806994 | 21.24391 | 171343.705 | 99.06 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7624451382
2 ^1A1 -7.6626541936
3 ^1A1 -7.6419189964
1 ^3A1 -7.7811242490
2 ^3A1 -7.6862988220
3 ^3A1 -7.6423465062
1 ^1B1 -7.7221329815
2 ^1B1 -7.6355123994
3 ^1B1 -7.5560406359
1 ^3B1 -7.7460616441
2 ^3B1 -7.6458021417
3 ^3B1 -7.5732874413
1 ^1B2 -7.7221329815
2 ^1B2 -7.6355123994
3 ^1B2 -7.5560406359
1 ^3B2 -7.7460616441
2 ^3B2 -7.6458021417
3 ^3B2 -7.5732874413
1 ^1A2 -7.5614798665
2 ^1A2 -7.1945226440
3 ^1A2 -7.1284665940
1 ^3A2 -7.5609970758
2 ^3A2 -7.1947058124
3 ^3A2 -7.1297850712
Total SCF energy: -7.8626400975
Total RSTAR energy: -7.9104844415
Total CCSD energy: -7.9215741611
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1404982 | 3.82315 | 30835.790 | 92.00 |
| ^1A1 | 2 | 0.2405025 | 6.54441 | 52784.194 | 91.77 |
| ^1A1 | 3 | 0.2638308 | 7.17920 | 57904.165 | 92.39 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1273080 | 3.46423 | 27940.878 | 98.84 |
| ^3A1 | 2 | 0.2208601 | 6.00991 | 48473.178 | 98.41 |
| ^3A1 | 3 | 0.2630076 | 7.15680 | 57723.499 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1805058 | 4.91181 | 39616.440 | 91.18 |
| ^1B1 | 2 | 0.2694048 | 7.33088 | 59127.523 | 91.81 |
| ^1B1 | 3 | 0.3453703 | 9.39800 | 75800.027 | 91.26 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1602969 | 4.36190 | 35181.095 | 98.51 |
| ^3B1 | 2 | 0.2603667 | 7.08494 | 57143.879 | 97.99 |
| ^3B1 | 3 | 0.3308055 | 9.00168 | 72603.413 | 98.08 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1805058 | 4.91181 | 39616.440 | 91.18 |
| ^1B2 | 2 | 0.2694048 | 7.33088 | 59127.523 | 91.81 |
| ^1B2 | 3 | 0.3453703 | 9.39800 | 75800.027 | 91.26 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1602969 | 4.36190 | 35181.095 | 98.51 |
| ^3B2 | 2 | 0.2603667 | 7.08494 | 57143.879 | 97.99 |
| ^3B2 | 3 | 0.3308055 | 9.00168 | 72603.413 | 98.08 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3414760 | 9.29203 | 74945.311 | 91.17 |
| ^1A2 | 2 | 0.5839718 | 15.89068 | 128167.002 | 2.88 |
| ^1A2 | 3 | 0.7134535 | 19.41406 | 156584.935 | 8.04 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3414111 | 9.29027 | 74931.075 | 97.93 |
| ^3A2 | 2 | 0.5752187 | 15.65250 | 126245.919 | 0.00 |
| ^3A2 | 3 | 0.6992383 | 19.02724 | 153465.067 | 0.91 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7810759618
2 ^1A1 -7.6810716768
3 ^1A1 -7.6577433720
1 ^3A1 -7.7942661516
2 ^3A1 -7.7007141099
3 ^3A1 -7.6585665438
1 ^1B1 -7.7410683773
2 ^1B1 -7.6521693412
3 ^1B1 -7.5762038246
1 ^3B1 -7.7612772944
2 ^3B1 -7.6612074883
3 ^3B1 -7.5907686683
1 ^1B2 -7.7410683773
2 ^1B2 -7.6521693412
3 ^1B2 -7.5762038246
1 ^3B2 -7.7612772944
2 ^3B2 -7.6612074883
3 ^3B2 -7.5907686683
1 ^1A2 -7.5800981948
2 ^1A2 -7.3376023249
3 ^1A2 -7.2081206945
1 ^3A2 -7.5801630591
2 ^3A2 -7.3463554228
3 ^3A2 -7.2223358584
Total SCF energy: -7.8626400975
Total RSTAR energy: -7.9215741611
Total CC3 energy: -7.9217441741
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1401518 | 3.81372 | 30759.763 | 91.78 |
| ^1A1 | 2 | 0.2403041 | 6.53901 | 52740.646 | 91.62 |
| ^1A1 | 3 | 0.2636701 | 7.17483 | 57868.905 | 92.22 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1273160 | 3.46444 | 27942.628 | 98.81 |
| ^3A1 | 2 | 0.2207960 | 6.00816 | 48459.113 | 98.37 |
| ^3A1 | 3 | 0.2628536 | 7.15261 | 57689.688 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1802552 | 4.90499 | 39561.449 | 90.99 |
| ^1B1 | 2 | 0.2692208 | 7.32587 | 59087.144 | 91.64 |
| ^1B1 | 3 | 0.3452024 | 9.39344 | 75763.177 | 91.10 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1602029 | 4.35934 | 35160.463 | 98.47 |
| ^3B1 | 2 | 0.2602352 | 7.08136 | 57115.023 | 97.95 |
| ^3B1 | 3 | 0.3306980 | 8.99875 | 72579.815 | 98.04 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1802552 | 4.90499 | 39561.449 | 90.99 |
| ^1B2 | 2 | 0.2692208 | 7.32587 | 59087.144 | 91.64 |
| ^1B2 | 3 | 0.3452024 | 9.39344 | 75763.177 | 91.10 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1602029 | 4.35934 | 35160.463 | 98.47 |
| ^3B2 | 2 | 0.2602352 | 7.08136 | 57115.023 | 97.95 |
| ^3B2 | 3 | 0.3306980 | 8.99875 | 72579.815 | 98.04 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3412927 | 9.28705 | 74905.085 | 90.99 |
| ^1A2 | 2 | 0.5762099 | 15.67947 | 126463.455 | 2.64 |
| ^1A2 | 3 | 0.7058495 | 19.20714 | 154916.065 | 6.65 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3412958 | 9.28713 | 74905.762 | 97.88 |
| ^3A2 | 2 | 0.5671951 | 15.43416 | 124484.925 | 0.00 |
| ^3A2 | 3 | 0.6909676 | 18.80219 | 151649.859 | 0.76 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7815923819
2 ^1A1 -7.6814401093
3 ^1A1 -7.6580740389
1 ^3A1 -7.7944281904
2 ^3A1 -7.7009482073
3 ^3A1 -7.6588906140
1 ^1B1 -7.7414889490
2 ^1B1 -7.6525233337
3 ^1B1 -7.5765417352
1 ^3B1 -7.7615413157
2 ^3B1 -7.6615089770
3 ^3B1 -7.5910462025
1 ^1B2 -7.7414889490
2 ^1B2 -7.6525233337
3 ^1B2 -7.5765417352
1 ^3B2 -7.7615413157
2 ^3B2 -7.6615089770
3 ^3B2 -7.5910462025
1 ^1A2 -7.5804514909
2 ^1A2 -7.3455342696
3 ^1A2 -7.2158946400
1 ^3A2 -7.5804484068
2 ^3A2 -7.3545491157
3 ^3A2 -7.2307765670
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 642.947 112.769
Date and time (Linux) : Wed Oct 9 17:24:11 2019
Host name : nazare020.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 10 minutes 44 seconds
Total wall time used in DALTON: 1 minute 53 seconds
Date and time (Linux) : Wed Oct 9 17:24:11 2019
Host name : nazare020.cluster
Reference in New Issue Copy Permalink