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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 17:23:03 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 2.100
*******************************************************************
*********** 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 -0.26376836 Isotope 1
1 : 0.00000000 0.00000000 1.83623164 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 -0.2637683625
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.8362316375
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 1.111272 0.000000
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.111272
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.088264 0.000000 1.000000 0.000000
IC 1.088264 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 464390.20 MHz ( 15.490390 cm-1)
@ Nuclear repulsion energy : 1.428571428571 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 24 11 11 4
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li pz 7
6 Li pz 10
7 Li pz 13
8 Li dxx 14
9 Li dyy 17
10 Li dzz 19
11 Li dxx 20
12 Li dyy 23
13 Li dzz 25
14 Li fxxz 28
15 Li fyyz 33
16 Li fzzz 35
17 H s 36
18 H s 37
19 H s 38
20 H pz 41
21 H pz 44
22 H dxx 45
23 H dyy 48
24 H dzz 50
Symmetry B1 ( 2)
25 Li px 5
26 Li px 8
27 Li px 11
28 Li dxz 16
29 Li dxz 22
30 Li fxxx 26
31 Li fxyy 29
32 Li fxzz 31
33 H px 39
34 H px 42
35 H dxz 47
Symmetry B2 ( 3)
36 Li py 6
37 Li py 9
38 Li py 12
39 Li dyz 18
40 Li dyz 24
41 Li fxxy 27
42 Li fyyy 32
43 Li fyzz 34
44 H py 40
45 H py 43
46 H dyz 49
Symmetry A2 ( 4)
47 Li dxy 15
48 Li dxy 21
49 Li fxyz 30
50 H dxy 46
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 1.04492655 2.65593820 8.85925623
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 0.29 seconds
Total CPU time used in HERMIT: 0.31 seconds
Total wall time used in HERMIT: 0.07 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 4 1 1 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-2.507868 -0.567585 -0.162624 -0.065923
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 17:23:03 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 )
@ 1 -7.89809729381 7.21D-01 -7.90D+00 2 0 0 0
Virial theorem: -V/T = 1.929936
@ MULPOP Li 0.59; H -0.59;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.92747018167 1.46D-01 -2.94D-02 2 0 0 0
Virial theorem: -V/T = 1.955117
@ MULPOP Li 0.22; H -0.22;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.93025560167 3.29D-02 -2.79D-03 2 0 0 0
Virial theorem: -V/T = 1.958532
@ MULPOP Li 0.12; H -0.12;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.93058588404 8.44D-03 -3.30D-04 2 0 0 0
Virial theorem: -V/T = 1.959073
@ MULPOP Li 0.11; H -0.11;
-----------------------------------------------------------------------------
@ 5 -7.93062478475 1.79D-03 -3.89D-05 2 0 0 0
Virial theorem: -V/T = 1.959182
@ MULPOP Li 0.11; H -0.11;
-----------------------------------------------------------------------------
@ 6 -7.93062678339 3.03D-04 -2.00D-06 2 0 0 0
Virial theorem: -V/T = 1.959223
@ MULPOP Li 0.11; H -0.11;
-----------------------------------------------------------------------------
@ 7 -7.93062683060 2.44D-05 -4.72D-08 2 0 0 0
Virial theorem: -V/T = 1.959233
@ MULPOP Li 0.11; H -0.11;
-----------------------------------------------------------------------------
@ 8 -7.93062683078 2.81D-06 -1.84D-10 2 0 0 0
Virial theorem: -V/T = 1.959233
@ MULPOP Li 0.11; H -0.11;
-----------------------------------------------------------------------------
@ 9 -7.93062683078 4.70D-07 -2.95D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.930626830782 4.70D-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 -2.42007829 -0.32134654 0.00593441 0.06676793 0.10830576
0.20625225 0.23490295 0.26045712 0.38778534 0.50601160
0.63384104 0.73484551 0.78662423 0.80474832 1.01843505
1.33393371 1.40086052 1.90081435 2.85734708 3.76483499
4.16718114 4.73954141
2 B1 0.03689249 0.12776656 0.23856197 0.37714330 0.73010702
0.73139698 0.76651179 0.95588171 1.57369166 3.75416864
4.61759034
3 B2 0.03689249 0.12776656 0.23856197 0.37714330 0.73010702
0.73139698 0.76651179 0.95588171 1.57369166 3.75416864
4.61759034
4 A2 0.23490295 0.73484551 0.78662423 3.76483499
E(LUMO) : 0.00593441 au (symmetry 1)
- E(HOMO) : -0.32134654 au (symmetry 1)
------------------------------------------
gap : 0.32728095 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.183 0.023
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.930626830782
@ Nuclear repulsion: 1.428571428571
@ Electronic energy: -9.359198259353
@ Final gradient norm: 0.000000469961
Date and time (Linux) : Wed Oct 9 17:23:03 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 0.9894 -0.0121 -0.0265 0.0086 -0.0533 -0.0920 0.0000
2 Li :s -0.0338 0.9741 0.1242 0.0298 -0.8992 -0.7104 0.0000
3 Li :s -0.0302 -0.1589 -0.3207 1.3641 -1.0046 0.0172 0.0000
4 Li :s 0.0155 -0.4192 1.1374 -0.9831 2.8597 1.0073 -0.0000
5 Li :pz -0.1388 1.0916 -0.3384 0.3630 0.8071 0.3086 0.0000
6 Li :pz 0.0682 -0.4745 0.1343 1.3220 0.3619 -0.7752 -0.0000
7 Li :pz 0.0541 -0.4151 -0.4148 -1.5602 -0.7380 0.2884 -0.0000
8 Li :dxx 0.0061 -0.0213 0.0233 0.0067 0.0341 0.1538 0.1245
9 Li :dyy 0.0061 -0.0213 0.0233 0.0067 0.0341 0.1538 -0.1245
10 Li :dzz -0.0030 0.0256 0.0203 -0.0414 0.1055 -0.0476 -0.0000
11 Li :dxx 0.0045 -0.0242 -0.0835 -0.0368 -0.2857 -0.4112 -0.5838
12 Li :dyy 0.0045 -0.0242 -0.0835 -0.0368 -0.2857 -0.4112 0.5838
13 Li :dzz 0.0042 -0.0130 -0.0184 0.2983 -0.4229 0.6192 0.0000
14 Li :fxxz 0.0030 -0.0101 -0.0011 -0.0086 -0.0248 0.0929 0.0237
15 Li :fyyz 0.0030 -0.0101 -0.0011 -0.0086 -0.0248 0.0929 -0.0237
16 Li :fzzz 0.0005 0.0017 0.0014 0.0049 -0.0141 0.0870 -0.0000
17 H :s 0.0268 0.8386 -0.1148 0.0859 0.0500 0.2836 -0.0000
18 H :s 0.0248 -0.1979 0.0031 0.2169 -0.2131 0.0120 0.0000
19 H :s 0.0019 -0.1063 -0.1284 -1.4044 -0.0381 -0.9238 -0.0000
21 H :pz -0.0074 -0.0107 0.0053 -0.0174 0.0683 -0.1153 0.0000
24 H :dzz -0.0003 0.0062 -0.0002 -0.0074 0.0012 0.0161 -0.0000
Orbital 8 9 10 11 12
1 Li :s -0.0278 0.1153 -0.1116 0.1456 0.0000
2 Li :s -0.1531 -0.5821 -0.2125 0.5033 0.0000
3 Li :s 5.8647 0.7593 8.5375 2.5213 0.0000
4 Li :s -0.5275 -1.8118 0.2735 -0.6292 -0.0000
5 Li :pz -0.4718 0.1109 4.3280 1.5163 0.0000
6 Li :pz 4.7396 -0.2069 0.8848 0.8257 -0.0000
7 Li :pz -0.8803 0.0775 -1.9083 -0.8874 -0.0000
8 Li :dxx 0.0826 -0.0922 0.2065 -0.5013 0.6053
9 Li :dyy 0.0826 -0.0922 0.2065 -0.5013 -0.6053
10 Li :dzz -0.1202 -0.4267 -0.0806 0.3953 -0.0000
11 Li :dxx -0.3356 0.6799 -0.6451 0.2074 -0.3887
12 Li :dyy -0.3356 0.6799 -0.6451 0.2074 0.3887
13 Li :dzz 1.2977 1.0348 1.2122 -0.0847 0.0000
14 Li :fxxz 0.0474 0.1283 0.3890 -0.0394 -0.2805
15 Li :fyyz 0.0474 0.1283 0.3890 -0.0394 0.2805
16 Li :fzzz 0.0732 0.0802 0.3178 -0.1377 0.0000
17 H :s -0.6753 -0.3659 -0.3385 0.0689 -0.0000
18 H :s 1.0562 0.8437 1.4405 0.7985 0.0000
19 H :s -7.2736 -0.9831 -11.5473 -3.1571 -0.0000
20 H :pz 0.0023 0.0185 -0.0275 -0.0273 -0.0000
21 H :pz -0.0228 -0.1755 -0.0802 0.3094 0.0000
22 H :dxx -0.0331 -0.0180 -0.0403 -0.0438 0.0040
23 H :dyy -0.0331 -0.0180 -0.0403 -0.0438 -0.0040
24 H :dzz -0.0344 -0.0138 -0.0397 -0.0548 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.3537 -0.3042 0.1514 -3.5951 -0.5356 0.9341 0.0000
2 Li :px -0.4943 -1.6139 0.1121 4.0520 0.2761 -0.6081 -0.0000
3 Li :px 1.0163 1.2442 -0.1298 0.6196 0.2096 -0.3276 0.0000
4 Li :dxz 0.0257 -0.0177 -0.3162 0.0879 0.2082 1.5953 -0.0000
5 Li :dxz -0.0918 0.1863 1.1575 0.0036 -0.3058 -0.8879 0.0000
6 Li :fxxx 0.0160 0.0579 0.0124 -0.1966 0.1694 -0.0622 -0.2041
7 Li :fxyy 0.0160 0.0579 0.0124 -0.1966 0.1694 -0.0622 0.6124
8 Li :fxzz 0.0212 0.0521 -0.0714 -0.2129 -0.7049 0.2930 0.0000
9 H :px 0.0022 -0.0024 -0.0001 -0.0097 -0.0367 0.0410 -0.0000
10 H :px -0.0049 -0.0081 0.1113 -0.0025 0.4051 -0.3325 0.0000
11 H :dxz 0.0002 -0.0025 -0.0125 0.0088 -0.0074 0.0249 0.0000
Orbital 8 9 10
1 Li :px -5.5521 -5.1492 2.0670
2 Li :px 1.4202 2.8889 -0.9312
3 Li :px 2.5531 1.9282 -0.8338
4 Li :dxz 0.1403 -1.6147 0.2659
5 Li :dxz -0.0186 0.2970 -0.1840
6 Li :fxxx 0.4249 0.1351 -0.0788
7 Li :fxyy 0.4249 0.1351 -0.0788
8 Li :fxzz 0.4694 -0.5766 -0.0943
9 H :px 0.0146 -0.1425 -0.3843
10 H :px -0.1856 2.4490 0.0445
11 H :dxz -0.0070 -0.0168 1.0005
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.3537 -0.3042 0.1514 -3.5951 -0.5356 0.9341 -0.0000
2 Li :py -0.4943 -1.6139 0.1121 4.0520 0.2761 -0.6081 -0.0000
3 Li :py 1.0163 1.2442 -0.1298 0.6196 0.2096 -0.3276 0.0000
4 Li :dyz 0.0257 -0.0177 -0.3162 0.0879 0.2082 1.5953 -0.0000
5 Li :dyz -0.0918 0.1863 1.1575 0.0036 -0.3058 -0.8879 -0.0000
6 Li :fxxy 0.0160 0.0579 0.0124 -0.1966 0.1694 -0.0622 0.6124
7 Li :fyyy 0.0160 0.0579 0.0124 -0.1966 0.1694 -0.0622 -0.2041
8 Li :fyzz 0.0212 0.0521 -0.0714 -0.2129 -0.7049 0.2930 0.0000
9 H :py 0.0022 -0.0024 -0.0001 -0.0097 -0.0367 0.0410 -0.0000
10 H :py -0.0049 -0.0081 0.1113 -0.0025 0.4051 -0.3325 0.0000
11 H :dyz 0.0002 -0.0025 -0.0125 0.0088 -0.0074 0.0249 0.0000
Orbital 8 9 10
1 Li :py -5.5521 -5.1492 2.0670
2 Li :py 1.4202 2.8889 -0.9312
3 Li :py 2.5531 1.9282 -0.8338
4 Li :dyz 0.1403 -1.6147 0.2659
5 Li :dyz -0.0186 0.2970 -0.1840
6 Li :fxxy 0.4249 0.1351 -0.0788
7 Li :fyyy 0.4249 0.1351 -0.0788
8 Li :fyzz 0.4694 -0.5766 -0.0943
9 H :py 0.0146 -0.1425 -0.3843
10 H :py -0.1856 2.4490 0.0445
11 H :dyz -0.0070 -0.0168 1.0005
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2490 -1.2106 -0.8109 -0.2210
2 Li :dxy 1.1675 0.7774 0.4630 0.0875
3 Li :fxyz -0.0473 0.5609 -0.8335 -0.2161
4 H :dxy 0.0058 -0.0079 0.0260 1.0429
Total CPU time used in SIRIUS : 0.25 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 17:23:03 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 : -7.9764937742771771
Iter. 1: Coupled cluster CC2 energy : -7.9764913734158966
Iter. 2: Coupled cluster CC2 energy : -7.9766045441629680
Iter. 3: Coupled cluster CC2 energy : -7.9766066586581115
Iter. 4: Coupled cluster CC2 energy : -7.9766047676223213
Iter. 5: Coupled cluster CC2 energy : -7.9766049791921692
Iter. 6: Coupled cluster CC2 energy : -7.9766049894956401
Iter. 7: Coupled cluster CC2 energy : -7.9766049801973233
CC2 energy converged to within 0.10D-07 is -7.976604980197
Final 2-norm of the CC vector function: 1.72086753D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9306268308
Total MP2 energy: -7.9764937743
Total CC2 energy: -7.9766049802
+--------------------------------------------+
! 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 0.1539899202 4.1902788843
2 0.2503218475 6.8116039689
3 0.2722762954 7.4090148855
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.822615059950454
@@ 1 2 -7.726283132681592
@@ 1 3 -7.704328684792181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4103 %
Double Excitation Contribution : 3.5897 %
||T1||/||T2|| : 5.1825
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 | | 0.884889 |
| 1 1 | 2 2 | 24 | | -0.206301 |
| 1 1 | 3 2 | 25 | | -0.342821 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.071858 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.093049 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.071827 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.065288 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.060508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196378
Printed all double excitations greater than 0.037893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2413 %
Double Excitation Contribution : 3.7587 %
||T1||/||T2|| : 5.0601
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 | | 0.905220 |
| 1 1 | 3 2 | 25 | | -0.340421 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.053924 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.093082 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.049125 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.057584 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.089849 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.056828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.196205
Printed all double excitations greater than 0.038775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9538 %
Double Excitation Contribution : 4.0462 %
||T1||/||T2|| : 4.8698
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 | | 0.407260 |
| 1 1 | 2 2 | 24 | | 0.268419 |
| 1 1 | 3 2 | 25 | | 0.827196 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.044545 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.078070 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.041395 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.078986 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.066467 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.069951 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.060862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195912
Printed all double excitations greater than 0.040230
--------------------------
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 0.1359382271 3.6990673266
2 0.2267418516 6.1699596394
3 0.2715653055 7.3896678659
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.840666753091346
@@ 1 2 -7.749863128634193
@@ 1 3 -7.705039674701495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4902 %
Double Excitation Contribution (+/-): 0.0081 % / 0.5017 %
||T1||/||T2|| : 13.9694
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 | | 0.839413 |
| 1 1 | 2 2 | 24 | | -0.356686 |
| 1 1 | 3 2 | 25 | | -0.280960 |
| 1 1 | 4 2 | 26 | | -0.208937 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.025515 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.028047 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.028182 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | -0.014400 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.029684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199490
Printed all double excitations greater than 0.014280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2966 %
Double Excitation Contribution (+/-): 0.0040 % / 0.6994 %
||T1||/||T2|| : 11.8810
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 | | 0.291496 |
| 1 1 | 2 2 | 24 | | 0.793868 |
| 1 1 | 3 2 | 25 | | -0.387534 |
| 1 1 | 6 2 | 28 | | -0.294516 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.044740 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.017224 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.018322 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.022158 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.028618 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.026448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.016774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9711 %
Double Excitation Contribution (+/-): 0.0066 % / 1.0224 %
||T1||/||T2|| : 9.8075
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 | | 0.431460 |
| 1 1 | 2 2 | 24 | | 0.222805 |
| 1 1 | 3 2 | 25 | | 0.836459 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.039867 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.029309 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.024393 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.026730 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.040215 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.032429 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.033043 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.029795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020287
*******************************************************************************
--------------------------
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 0.1919521594 5.2232839596
2 0.2780529381 7.5662053293
3 0.3568877086 9.7114085574
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.784652820786992
@@ 2 2 -7.698552042100626
@@ 2 3 -7.619717271638008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6689 %
Double Excitation Contribution : 4.3311 %
||T1||/||T2|| : 4.6998
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 | | 0.807536 |
| 2 1 | 2 2 | 13 | | -0.524723 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.073357 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.083394 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.070356 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.069272 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.059255 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.047115 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.043925 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.050636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.195621
Printed all double excitations greater than 0.041623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7393 %
Double Excitation Contribution : 4.2607 %
||T1||/||T2|| : 4.7403
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 | | 0.544181 |
| 2 1 | 2 2 | 13 | | 0.783030 |
| 2 1 | 4 2 | 15 | | 0.206509 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.051993 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.071611 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.058999 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.062592 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.069894 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.066940 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.062073 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.061020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.195693
Printed all double excitations greater than 0.041283
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1701 %
Double Excitation Contribution : 3.8299 %
||T1||/||T2|| : 5.0110
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 | | 0.966711 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.059579 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.083591 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.064790 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.092258 |
| 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.043071 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.065625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.196133
Printed all double excitations greater than 0.039140
*******************************************************************************
--------------------------
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 0.1700613199 4.6276039158
2 0.2682178342 7.2985785372
3 0.3380200573 9.1979936501
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.806543660269305
@@ 2 2 -7.708387146039820
@@ 2 3 -7.638584922890313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4626 %
Double Excitation Contribution (+/-): 0.0058 % / 0.5316 %
||T1||/||T2|| : 13.6042
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 | | 0.709389 |
| 2 1 | 2 2 | 13 | | -0.611018 |
| 2 1 | 3 2 | 14 | | 0.270334 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.021819 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.028628 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.022248 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.026814 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.022993 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016090 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.015820 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.016747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.199462
Printed all double excitations greater than 0.014662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9914 %
Double Excitation Contribution (+/-): 0.0052 % / 1.0034 %
||T1||/||T2|| : 9.9067
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 | | 0.689821 |
| 2 1 | 2 2 | 13 | | 0.644237 |
| 2 1 | 3 2 | 14 | | -0.202552 |
| 2 1 | 4 2 | 15 | | 0.225043 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032232 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040911 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.030607 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.037092 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.027347 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.023436 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.029208 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.020354 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.023782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.198989
Printed all double excitations greater than 0.020086
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2501 %
Double Excitation Contribution (+/-): 0.0056 % / 0.7443 %
||T1||/||T2|| : 11.5044
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 | | 0.347254 |
| 2 1 | 3 2 | 14 | | 0.920326 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.020086 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.017795 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.019601 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.031822 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.035177 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029090 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.028891 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.028642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017319
*******************************************************************************
--------------------------
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 0.1919521594 5.2232839596
2 0.2780529381 7.5662053293
3 0.3568877086 9.7114085574
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.784652820786992
@@ 3 2 -7.698552042100628
@@ 3 3 -7.619717271638008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6689 %
Double Excitation Contribution : 4.3311 %
||T1||/||T2|| : 4.6998
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 | | 0.807536 |
| 3 1 | 2 2 | 13 | | -0.524723 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.073357 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.083394 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.070356 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.069272 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.059255 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.047115 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.043925 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.050636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.195621
Printed all double excitations greater than 0.041623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7393 %
Double Excitation Contribution : 4.2607 %
||T1||/||T2|| : 4.7403
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 | | 0.544181 |
| 3 1 | 2 2 | 13 | | 0.783030 |
| 3 1 | 4 2 | 15 | | 0.206509 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.051993 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.071611 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.058999 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.062592 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.069894 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.066940 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.062073 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.061020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.195693
Printed all double excitations greater than 0.041283
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1701 %
Double Excitation Contribution : 3.8299 %
||T1||/||T2|| : 5.0110
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 | | 0.966711 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.059579 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.083591 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.064790 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.092258 |
| 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.043071 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.065625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.196133
Printed all double excitations greater than 0.039140
*******************************************************************************
--------------------------
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 0.1700613199 4.6276039158
2 0.2682178342 7.2985785372
3 0.3380200573 9.1979936501
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.806543660269305
@@ 3 2 -7.708387146039820
@@ 3 3 -7.638584922890314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4626 %
Double Excitation Contribution (+/-): 0.0058 % / 0.5316 %
||T1||/||T2|| : 13.6042
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 | | 0.709389 |
| 3 1 | 2 2 | 13 | | -0.611018 |
| 3 1 | 3 2 | 14 | | 0.270334 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.021819 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.028628 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.022248 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.026814 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.022993 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016090 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.015820 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.016747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.199462
Printed all double excitations greater than 0.014662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9914 %
Double Excitation Contribution (+/-): 0.0052 % / 1.0034 %
||T1||/||T2|| : 9.9067
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 | | 0.689821 |
| 3 1 | 2 2 | 13 | | 0.644237 |
| 3 1 | 3 2 | 14 | | -0.202552 |
| 3 1 | 4 2 | 15 | | 0.225043 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032232 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040911 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.030607 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.037092 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.027347 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.023436 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.029208 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.020354 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.023782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.198989
Printed all double excitations greater than 0.020086
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2501 %
Double Excitation Contribution (+/-): 0.0056 % / 0.7443 %
||T1||/||T2|| : 11.5044
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 | | 0.347254 |
| 3 1 | 3 2 | 14 | | 0.920326 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.020086 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.017795 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.019601 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.031822 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.035177 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029090 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.028891 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.028642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017319
*******************************************************************************
--------------------------
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 0.3516172585 9.5679923146
2 0.7166664970 19.5014874012
3 0.7880368962 21.4435747550
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.624987721743294
@@ 4 2 -7.259938483161979
@@ 4 3 -7.188568083966179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6391 %
Double Excitation Contribution : 4.3609 %
||T1||/||T2|| : 4.6830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.974333 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.078927 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.090495 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.084056 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.078597 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.068334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.195590
Printed all double excitations greater than 0.041766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0535 %
Double Excitation Contribution : 99.9465 %
||T1||/||T2|| : 0.0231
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 | | 0.022325 |
| 4 1 | 3 2 | 7 | | 0.005172 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.004627
Printed all double excitations greater than 0.199946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7591 %
Double Excitation Contribution : 16.2409 %
||T1||/||T2|| : 2.2710
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 | | 0.666146 |
| 4 1 | 3 2 | 7 | | 0.621790 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.219457 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.219459 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.119210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.183040
Printed all double excitations greater than 0.080600
*******************************************************************************
--------------------------
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 0.3520844037 9.5807039821
2 0.7164780702 19.4963600461
3 0.7877565729 21.4359467686
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.624520576544720
@@ 4 2 -7.260126910001894
@@ 4 3 -7.188848407317423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2146 %
Double Excitation Contribution (+/-): 0.0052 % / 0.7802 %
||T1||/||T2|| : 11.2395
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 | | 0.991318 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.033264 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.040944 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.034078 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.037989 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.034131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199213
Printed all double excitations greater than 0.017724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4964 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 : 21.4359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8601 %
Double Excitation Contribution (+/-): 0.0045 % / 1.1354 %
||T1||/||T2|| : 9.3129
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 | | -0.595250 |
| 4 1 | 3 2 | 7 | | -0.792303 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.047522 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.047529 |
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.026932 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.024559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021353
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 : -7.9766049801973233
Iter. 1: Coupled cluster CCSD energy : -7.9842715514853966
Iter. 2: Coupled cluster CCSD energy : -7.9872883986495165
Iter. 3: Coupled cluster CCSD energy : -7.9873094274344529
Iter. 4: Coupled cluster CCSD energy : -7.9873119469875293
Iter. 5: Coupled cluster CCSD energy : -7.9873196998080092
Iter. 6: Coupled cluster CCSD energy : -7.9873236407884116
Iter. 7: Coupled cluster CCSD energy : -7.9873248262229115
Iter. 8: Coupled cluster CCSD energy : -7.9873247162032861
Iter. 9: Coupled cluster CCSD energy : -7.9873246416254258
Iter. 10: Coupled cluster CCSD energy : -7.9873245987331716
Iter. 11: Coupled cluster CCSD energy : -7.9873245860809980
Iter. 12: Coupled cluster CCSD energy : -7.9873245971357036
Iter. 13: Coupled cluster CCSD energy : -7.9873246009517755
CCSD energy converged to within 0.10D-07 is -7.987324600952
Final 2-norm of the CC vector function: 1.00007524D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9306268308
Total RSTAR energy: -7.9766049802
Total CCSD energy: -7.9873246010
+--------------------------------------------+
! 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 0.1461682892 3.9774414775
2 0.2429524966 6.6110737296
3 0.2672479646 7.2721870441
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.841156311724965
@@ 1 2 -7.744372104358450
@@ 1 3 -7.720076636351827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9320 %
Double Excitation Contribution : 8.0680 %
||T1||/||T2|| : 3.3756
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 | | 0.859370 |
| 1 1 | 2 2 | 24 | | -0.211578 |
| 1 1 | 3 2 | 25 | | -0.337670 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.087096 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.125864 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.107864 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.109638 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.106482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.191762
Printed all double excitations greater than 0.056808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0656 %
Double Excitation Contribution : 7.9344 %
||T1||/||T2|| : 3.4064
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 | | 0.875283 |
| 1 1 | 3 2 | 25 | | -0.351831 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.075677 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.112664 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.089000 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.139599 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.102278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.191902
Printed all double excitations greater than 0.056336
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4683 %
Double Excitation Contribution : 7.5317 %
||T1||/||T2|| : 3.5039
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 | | 0.412179 |
| 1 1 | 2 2 | 24 | | 0.276281 |
| 1 1 | 3 2 | 25 | | 0.800477 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.082254 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.058404 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.099851 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.090430 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.103068 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.100349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.192321
Printed all double excitations greater than 0.054888
--------------------------
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 0.1333816048 3.6294980944
2 0.2234359983 6.0800027969
3 0.2663123266 7.2467270388
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.853942996163129
@@ 1 2 -7.763888602623243
@@ 1 3 -7.721012274358979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8185 %
Double Excitation Contribution (+/-): 0.0103 % / 1.1712 %
||T1||/||T2|| : 9.1454
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 | | 0.845768 |
| 1 1 | 2 2 | 24 | | -0.335280 |
| 1 1 | 3 2 | 25 | | -0.295116 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.034801 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.037888 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.045429 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.048358 |
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | -0.023632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.198815
Printed all double excitations greater than 0.021739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4734 %
Double Excitation Contribution (+/-): 0.0041 % / 1.5225 %
||T1||/||T2|| : 8.0315
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 | | 0.240998 |
| 1 1 | 2 2 | 24 | | 0.808401 |
| 1 1 | 3 2 | 25 | | -0.389172 |
| 1 1 | 6 2 | 28 | | -0.289904 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056039 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.029588 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034743 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.039546 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.044424 |
| 1 1 1 1 | 12 2 2 2 | 34 24 | (-) 585 | -0.025419 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.026432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198468
Printed all double excitations greater than 0.024711
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9681 %
Double Excitation Contribution (+/-): 0.0073 % / 2.0246 %
||T1||/||T2|| : 6.9437
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 | | 0.437306 |
| 1 1 | 2 2 | 24 | | 0.239969 |
| 1 1 | 3 2 | 25 | | 0.823044 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.042400 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.041298 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.031511 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.036584 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.030572 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.050145 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.045103 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.051939 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.050158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.197958
Printed all double excitations greater than 0.028509
*******************************************************************************
--------------------------
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 0.1841081850 5.0098385586
2 0.2722720441 7.4088992026
3 0.3479317987 9.4677058534
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.803216415937288
@@ 2 2 -7.715052556815468
@@ 2 3 -7.639392802247191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3038 %
Double Excitation Contribution : 8.6962 %
||T1||/||T2|| : 3.2402
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 | | 0.778110 |
| 2 1 | 2 2 | 13 | | -0.524941 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.085687 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.101809 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.091213 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.105101 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.098753 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.063591 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069067 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.069513 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.065089 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.068449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.191106
Printed all double excitations greater than 0.058979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9493 %
Double Excitation Contribution : 8.0507 %
||T1||/||T2|| : 3.3795
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 | | 0.552509 |
| 2 1 | 2 2 | 13 | | 0.752855 |
| 2 1 | 4 2 | 15 | | 0.203729 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.074916 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.081986 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067573 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080414 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.091010 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.090242 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.094878 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.096352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.191780
Printed all double excitations greater than 0.056747
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5149 %
Double Excitation Contribution : 8.4851 %
||T1||/||T2|| : 3.2841
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 | | 0.939302 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.089415 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.122615 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.099880 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.142655 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.116386 |
| 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | -0.070013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.191327
Printed all double excitations greater than 0.058259
*******************************************************************************
--------------------------
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 0.1655233234 4.5041187485
2 0.2637290290 7.1764319360
3 0.3317684124 9.0278777384
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.821801277562534
@@ 2 2 -7.723595571931822
@@ 2 3 -7.655556188557104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4980 %
Double Excitation Contribution (+/-): 0.0075 % / 1.4945 %
||T1||/||T2|| : 8.0979
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 | | 0.711726 |
| 2 1 | 2 2 | 13 | | -0.606991 |
| 2 1 | 3 2 | 14 | | 0.260926 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032965 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041345 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.035342 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.043889 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.040967 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.024542 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030547 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.026992 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.031102 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198492
Printed all double excitations greater than 0.024511
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0447 %
Double Excitation Contribution (+/-): 0.0059 % / 1.9494 %
||T1||/||T2|| : 7.0812
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 | | 0.678186 |
| 2 1 | 2 2 | 13 | | 0.651469 |
| 2 1 | 4 2 | 15 | | 0.228094 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036334 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045543 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039056 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.050923 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045173 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031258 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.038822 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031562 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038337 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198035
Printed all double excitations greater than 0.027966
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1520 %
Double Excitation Contribution (+/-): 0.0062 % / 1.8418 %
||T1||/||T2|| : 7.2879
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 | | 0.324571 |
| 2 1 | 3 2 | 14 | | 0.922717 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.027735 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.047971 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.053367 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.045588 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.052248 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198143
Printed all double excitations greater than 0.027188
*******************************************************************************
--------------------------
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 0.1841081850 5.0098385586
2 0.2722720441 7.4088992026
3 0.3479317987 9.4677058534
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.803216415937286
@@ 3 2 -7.715052556815468
@@ 3 3 -7.639392802247190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3038 %
Double Excitation Contribution : 8.6962 %
||T1||/||T2|| : 3.2402
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 | | 0.778110 |
| 3 1 | 2 2 | 13 | | -0.524941 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.085687 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.101809 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.091213 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.105101 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.098753 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.063591 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069067 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.069513 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.065089 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.068449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.191106
Printed all double excitations greater than 0.058979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9493 %
Double Excitation Contribution : 8.0507 %
||T1||/||T2|| : 3.3795
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 | | 0.552509 |
| 3 1 | 2 2 | 13 | | 0.752855 |
| 3 1 | 4 2 | 15 | | 0.203729 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.074916 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.081986 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067573 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080414 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.091010 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.090242 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.094878 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.096352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.191780
Printed all double excitations greater than 0.056747
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5149 %
Double Excitation Contribution : 8.4851 %
||T1||/||T2|| : 3.2841
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 | | 0.939302 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.089415 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.122615 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.099880 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.142655 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.116386 |
| 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | -0.070013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.191327
Printed all double excitations greater than 0.058259
*******************************************************************************
--------------------------
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 0.1655233234 4.5041187485
2 0.2637290290 7.1764319360
3 0.3317684124 9.0278777384
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.821801277562534
@@ 3 2 -7.723595571931824
@@ 3 3 -7.655556188557103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4980 %
Double Excitation Contribution (+/-): 0.0075 % / 1.4945 %
||T1||/||T2|| : 8.0979
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 | | 0.711726 |
| 3 1 | 2 2 | 13 | | -0.606991 |
| 3 1 | 3 2 | 14 | | 0.260926 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032965 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041345 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.035342 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.043889 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.040967 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.024542 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030547 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.026992 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.031102 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198492
Printed all double excitations greater than 0.024511
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0447 %
Double Excitation Contribution (+/-): 0.0059 % / 1.9494 %
||T1||/||T2|| : 7.0812
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 | | 0.678186 |
| 3 1 | 2 2 | 13 | | 0.651469 |
| 3 1 | 4 2 | 15 | | 0.228094 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036334 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045543 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039056 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.050923 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045173 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031258 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.038822 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031562 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038337 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198035
Printed all double excitations greater than 0.027966
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1520 %
Double Excitation Contribution (+/-): 0.0062 % / 1.8418 %
||T1||/||T2|| : 7.2879
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 | | 0.324571 |
| 3 1 | 3 2 | 14 | | 0.922717 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.027735 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.047971 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.053367 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.045588 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.052248 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198143
Printed all double excitations greater than 0.027188
*******************************************************************************
--------------------------
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 0.3441760283 9.3655061421
2 0.5964612570 16.2305364316
3 0.7223990284 19.6574775141
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.643148572644751
@@ 4 2 -7.390863343913154
@@ 4 3 -7.264925572573537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3993 %
Double Excitation Contribution : 8.6007 %
||T1||/||T2|| : 3.2599
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 | | 0.952024 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.098387 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.119680 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.106587 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.125526 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.117268 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | -0.062685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.191206
Printed all double excitations greater than 0.058654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6825 %
Double Excitation Contribution : 97.3175 %
||T1||/||T2|| : 0.1660
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 | | -0.051099 |
| 4 1 | 2 2 | 6 | | -0.043064 |
| 4 1 | 3 2 | 7 | | -0.149368 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.306765 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.363049 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.229580 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.363049 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.378150 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.248105 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.229580 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.248105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8695
Printed all single excitations greater than 0.032757
Printed all double excitations greater than 0.197299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.5346 %
Double Excitation Contribution : 91.4654 %
||T1||/||T2|| : 0.3055
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 | | 0.125238 |
| 4 1 | 3 2 | 7 | | 0.260255 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.477818 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.219174 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.219151 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.423828 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.225640 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.206380 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.225638 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.206381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8800
Printed all single excitations greater than 0.058428
Printed all double excitations greater than 0.191275
*******************************************************************************
--------------------------
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 0.3440305383 9.3615471566
2 0.5881578181 16.0045883647
3 0.7081671121 19.2702073732
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.643294062690309
@@ 4 2 -7.399166782839766
@@ 4 3 -7.279157488814573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9810 %
Double Excitation Contribution (+/-): 0.0057 % / 2.0133 %
||T1||/||T2|| : 6.9663
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 | | 0.985197 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.049851 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.060929 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053388 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.064175 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.060529 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | 0.031897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.197971
Printed all double excitations greater than 0.028418
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0138 % / 99.9862 %
||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 | -0.309272 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.369310 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.238614 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.369310 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.395250 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.263188 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.238614 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.263188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8815
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 : 19.2702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9620 %
Double Excitation Contribution (+/-): 0.0076 % / 99.0304 %
||T1||/||T2|| : 0.0986
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 | | 0.072855 |
| 4 1 | 3 2 | 7 | | 0.063281 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.508375 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.300600 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.315355 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.508375 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.300600 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.315355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.019617
Printed all double excitations greater than 0.199036
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 : -7.9873246009517755
Iter. 1: Coupled cluster CC3 energy : -7.9874298711796667
Iter. 2: Coupled cluster CC3 energy : -7.9874481722033526
Iter. 3: Coupled cluster CC3 energy : -7.9874539363812698
Iter. 4: Coupled cluster CC3 energy : -7.9874552181352314
Iter. 5: Coupled cluster CC3 energy : -7.9874553334274205
Iter. 6: Coupled cluster CC3 energy : -7.9874552328531081
Iter. 7: Coupled cluster CC3 energy : -7.9874552256711295
CC3 energy converged to within 0.10D-07 is -7.987455225671
Final 2-norm of the CC vector function: 1.10834134D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9306268308
Total RSTAR energy: -7.9873246010
Total CC3 energy: -7.9874552257
+--------------------------------------------+
! 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= 0.267248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1458915852 3.9699119788
2 0.2428620793 6.6086133501
3 0.2671455405 7.2693999424
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.841563640437553
@@ 1 2 -7.744593146362413
@@ 1 3 -7.720309685177115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7449 %
Double Excitation Contribution : 8.2551 %
||T1||/||T2|| : 3.3337
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 | | 0.858121 |
| 1 1 | 2 2 | 24 | | -0.212161 |
| 1 1 | 3 2 | 25 | | -0.337544 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.088424 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.127603 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.109209 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.110762 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.107214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191567
Printed all double excitations greater than 0.057463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9582 %
Double Excitation Contribution : 8.0418 %
||T1||/||T2|| : 3.3816
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 | | 0.874512 |
| 1 1 | 3 2 | 25 | | -0.352101 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.076580 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.113666 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.089764 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.140546 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.102736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.191790
Printed all double excitations greater than 0.056716
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3333 %
Double Excitation Contribution : 7.6667 %
||T1||/||T2|| : 3.4704
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 | | 0.412899 |
| 1 1 | 2 2 | 24 | | 0.274729 |
| 1 1 | 3 2 | 25 | | 0.799795 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.083355 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.058702 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.101168 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.091521 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.103981 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.101060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.192180
Printed all double excitations greater than 0.055377
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= 0.267146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145892 3.969912
2 0.242862 6.608613
3 0.267146 7.269400
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 -7.720309682601665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7449 %
Double Excitation Contribution : 8.2551 %
||T1||/||T2|| : 3.3337
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 | | 0.858121 |
| 1 1 | 2 2 | 24 | | -0.212161 |
| 1 1 | 3 2 | 25 | | -0.337544 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.088424 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.127603 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.109209 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.110762 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.107214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191567
Printed all double excitations greater than 0.057463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9582 %
Double Excitation Contribution : 8.0418 %
||T1||/||T2|| : 3.3816
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 | | 0.874512 |
| 1 1 | 3 2 | 25 | | -0.352101 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.076580 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.113666 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.089764 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.140546 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.102736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.191790
Printed all double excitations greater than 0.056716
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3333 %
Double Excitation Contribution : 7.6667 %
||T1||/||T2|| : 3.4704
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 | | 0.412899 |
| 1 1 | 2 2 | 24 | | 0.274729 |
| 1 1 | 3 2 | 25 | | 0.799795 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.083355 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.058702 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.101168 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.091521 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.103981 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.101060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.192180
Printed all double excitations greater than 0.055377
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= 0.242862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145893 3.969945
2 0.242862 6.608621
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.744592856409199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7449 %
Double Excitation Contribution : 8.2551 %
||T1||/||T2|| : 3.3337
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 | | 0.858121 |
| 1 1 | 2 2 | 24 | | -0.212158 |
| 1 1 | 3 2 | 25 | | -0.337545 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.088424 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.127603 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.109209 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.110762 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.107215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191567
Printed all double excitations greater than 0.057463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9582 %
Double Excitation Contribution : 8.0418 %
||T1||/||T2|| : 3.3816
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 | | 0.874512 |
| 1 1 | 3 2 | 25 | | -0.352101 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.076580 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.113666 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.089764 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.140546 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.102736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.191790
Printed all double excitations greater than 0.056716
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145900 3.970150
Converged root to diff. -0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.841554899352364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7494 %
Double Excitation Contribution : 8.2506 %
||T1||/||T2|| : 3.3347
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 | | 0.858144 |
| 1 1 | 2 2 | 24 | | -0.212155 |
| 1 1 | 3 2 | 25 | | -0.337550 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.088377 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.127553 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.109188 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.110735 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.107205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191572
Printed all double excitations greater than 0.057448
--------------------------
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= 0.266312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1334003359 3.6300077952
2 0.2234344622 6.0799609971
3 0.2662292305 7.2444658795
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.854054889724121
@@ 1 2 -7.764020763455121
@@ 1 3 -7.721225995156374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7942 %
Double Excitation Contribution (+/-): 0.0109 % / 1.1949 %
||T1||/||T2|| : 9.0516
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 | | 0.845738 |
| 1 1 | 2 2 | 24 | | -0.334708 |
| 1 1 | 3 2 | 25 | | -0.295686 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.035270 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.038366 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.045835 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.048732 |
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | -0.023708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.198791
Printed all double excitations greater than 0.021962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4475 %
Double Excitation Contribution (+/-): 0.0044 % / 1.5481 %
||T1||/||T2|| : 7.9632
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 | | 0.239728 |
| 1 1 | 2 2 | 24 | | 0.808590 |
| 1 1 | 3 2 | 25 | | -0.389121 |
| 1 1 | 6 2 | 28 | | -0.289961 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056744 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.029858 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035053 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.039823 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.044649 |
| 1 1 1 1 | 12 2 2 2 | 34 24 | (-) 585 | -0.025518 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.026737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198441
Printed all double excitations greater than 0.024920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9285 %
Double Excitation Contribution (+/-): 0.0078 % / 2.0638 %
||T1||/||T2|| : 6.8755
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 | | 0.437637 |
| 1 1 | 2 2 | 24 | | 0.240537 |
| 1 1 | 3 2 | 25 | | 0.822518 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.042865 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.042049 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.031777 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.036900 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.030730 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.050757 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.045624 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.052421 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.050505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.197918
Printed all double excitations greater than 0.028786
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= 0.266229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133400 3.630008
2 0.223434 6.079961
3 0.266229 7.244466
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 -7.721225998142971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7942 %
Double Excitation Contribution (+/-): 0.0109 % / 1.1949 %
||T1||/||T2|| : 9.0516
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 | | 0.845738 |
| 1 1 | 2 2 | 24 | | -0.334708 |
| 1 1 | 3 2 | 25 | | -0.295686 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.035270 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.038366 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.045835 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.048732 |
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | -0.023708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.198791
Printed all double excitations greater than 0.021962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4475 %
Double Excitation Contribution (+/-): 0.0044 % / 1.5481 %
||T1||/||T2|| : 7.9632
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 | | 0.239728 |
| 1 1 | 2 2 | 24 | | 0.808590 |
| 1 1 | 3 2 | 25 | | -0.389121 |
| 1 1 | 6 2 | 28 | | -0.289961 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056744 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.029858 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035053 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.039823 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.044649 |
| 1 1 1 1 | 12 2 2 2 | 34 24 | (-) 585 | -0.025518 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.026737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198441
Printed all double excitations greater than 0.024920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9285 %
Double Excitation Contribution (+/-): 0.0078 % / 2.0638 %
||T1||/||T2|| : 6.8755
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 | | 0.437637 |
| 1 1 | 2 2 | 24 | | 0.240537 |
| 1 1 | 3 2 | 25 | | 0.822518 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.042865 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.042049 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.031777 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.036900 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.030730 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.050757 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.045624 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.052421 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.050505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.197918
Printed all double excitations greater than 0.028786
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= 0.223434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133399 3.629963
2 0.223433 6.079930
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 -7.764021890923607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7942 %
Double Excitation Contribution (+/-): 0.0109 % / 1.1949 %
||T1||/||T2|| : 9.0516
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 | | 0.845739 |
| 1 1 | 2 2 | 24 | | -0.334706 |
| 1 1 | 3 2 | 25 | | -0.295687 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.035270 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.038366 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.045835 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.048732 |
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | -0.023708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.198791
Printed all double excitations greater than 0.021962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4475 %
Double Excitation Contribution (+/-): 0.0044 % / 1.5481 %
||T1||/||T2|| : 7.9632
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 | | 0.239724 |
| 1 1 | 2 2 | 24 | | 0.808591 |
| 1 1 | 3 2 | 25 | | -0.389119 |
| 1 1 | 6 2 | 28 | | -0.289962 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056744 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.029857 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035053 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.039823 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.044649 |
| 1 1 1 1 | 12 2 2 2 | 34 24 | (-) 585 | -0.025518 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.026737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198441
Printed all double excitations greater than 0.024920
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.133399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133395 3.629871
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.854059934522962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7942 %
Double Excitation Contribution (+/-): 0.0109 % / 1.1949 %
||T1||/||T2|| : 9.0516
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 | | 0.845739 |
| 1 1 | 2 2 | 24 | | -0.334706 |
| 1 1 | 3 2 | 25 | | -0.295687 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.035270 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.038366 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.045835 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.048732 |
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | -0.023708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.198791
Printed all double excitations greater than 0.021962
*******************************************************************************
--------------------------
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= 0.347932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1839413731 5.0052993746
2 0.2721622015 7.4059102337
3 0.3478529800 9.4655610869
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.803513852606526
@@ 2 2 -7.715293024126359
@@ 2 3 -7.639602245689694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1567 %
Double Excitation Contribution : 8.8433 %
||T1||/||T2|| : 3.2106
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 | | 0.776948 |
| 2 1 | 2 2 | 13 | | -0.525149 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086807 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.102798 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.091998 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.105811 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.099212 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064624 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069986 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070277 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.065751 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.068941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.190952
Printed all double excitations greater than 0.059475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8163 %
Double Excitation Contribution : 8.1837 %
||T1||/||T2|| : 3.3495
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 | | 0.553019 |
| 2 1 | 2 2 | 13 | | 0.751583 |
| 2 1 | 4 2 | 15 | | 0.203795 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075679 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.082678 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.068014 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.081587 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.091941 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.091081 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.095540 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.096817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.191642
Printed all double excitations greater than 0.057214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3880 %
Double Excitation Contribution : 8.6120 %
||T1||/||T2|| : 3.2576
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 | | 0.938639 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.090605 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.123861 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100781 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.143656 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.116953 |
| 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | -0.070225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.191194
Printed all double excitations greater than 0.058692
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= 0.347853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183941 5.005299
2 0.272162 7.405910
3 0.347853 9.465561
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 -7.639602243812415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1567 %
Double Excitation Contribution : 8.8433 %
||T1||/||T2|| : 3.2106
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 | | 0.776948 |
| 2 1 | 2 2 | 13 | | -0.525149 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086807 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.102798 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.091998 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.105811 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.099212 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064624 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069986 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070277 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.065751 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.068941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.190952
Printed all double excitations greater than 0.059475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8163 %
Double Excitation Contribution : 8.1837 %
||T1||/||T2|| : 3.3495
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 | | 0.553019 |
| 2 1 | 2 2 | 13 | | 0.751583 |
| 2 1 | 4 2 | 15 | | 0.203795 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075679 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.082678 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.068014 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.081587 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.091941 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.091081 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.095540 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.096817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.191642
Printed all double excitations greater than 0.057214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3880 %
Double Excitation Contribution : 8.6120 %
||T1||/||T2|| : 3.2576
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 | | 0.938639 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.090605 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.123861 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100781 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.143656 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.116953 |
| 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | -0.070225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.191194
Printed all double excitations greater than 0.058692
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= 0.272162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183945 5.005385
2 0.272164 7.405973
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.715290731024867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1567 %
Double Excitation Contribution : 8.8433 %
||T1||/||T2|| : 3.2106
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 | | 0.776956 |
| 2 1 | 2 2 | 13 | | -0.525138 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086808 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.102799 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.091999 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.105812 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.099213 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064623 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069985 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070276 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.065750 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.068940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.190952
Printed all double excitations greater than 0.059475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8163 %
Double Excitation Contribution : 8.1837 %
||T1||/||T2|| : 3.3495
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 | | 0.553008 |
| 2 1 | 2 2 | 13 | | 0.751590 |
| 2 1 | 4 2 | 15 | | 0.203796 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075678 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.082677 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.068012 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.081588 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.091942 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.091082 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.095541 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.096818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.191642
Printed all double excitations greater than 0.057214
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.183945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183948 5.005493
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.803506729519754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1612 %
Double Excitation Contribution : 8.8388 %
||T1||/||T2|| : 3.2115
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 | | 0.776978 |
| 2 1 | 2 2 | 13 | | -0.525148 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086762 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.102762 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.091973 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.105791 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.099202 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064588 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069958 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070254 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.065735 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.068928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.190957
Printed all double excitations greater than 0.059460
*******************************************************************************
--------------------------
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= 0.331768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1654736164 4.5027661517
2 0.2636699211 7.1748235277
3 0.3317274588 9.0267633339
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.821981609300061
@@ 2 2 -7.723785304568270
@@ 2 3 -7.655727766887817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4693 %
Double Excitation Contribution (+/-): 0.0079 % / 1.5228 %
||T1||/||T2|| : 8.0206
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 | | 0.711442 |
| 2 1 | 2 2 | 13 | | -0.607067 |
| 2 1 | 3 2 | 14 | | 0.260777 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033457 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041813 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.035715 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044245 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.041210 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.024983 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030977 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027339 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.031416 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198463
Printed all double excitations greater than 0.024744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0111 %
Double Excitation Contribution (+/-): 0.0062 % / 1.9827 %
||T1||/||T2|| : 7.0199
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 | | 0.678187 |
| 2 1 | 2 2 | 13 | | 0.651267 |
| 2 1 | 4 2 | 15 | | 0.228240 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036837 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046009 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039429 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.051318 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045428 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031714 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.039252 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031904 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038655 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198001
Printed all double excitations greater than 0.028206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1169 %
Double Excitation Contribution (+/-): 0.0066 % / 1.8765 %
||T1||/||T2|| : 7.2183
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 | | 0.323960 |
| 2 1 | 3 2 | 14 | | 0.922738 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.028034 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048648 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.053949 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046037 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.052675 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198108
Printed all double excitations greater than 0.027445
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= 0.331727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165474 4.502766
2 0.263670 7.174823
3 0.331727 9.026763
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 -7.655727768278125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4693 %
Double Excitation Contribution (+/-): 0.0079 % / 1.5228 %
||T1||/||T2|| : 8.0206
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 | | 0.711442 |
| 2 1 | 2 2 | 13 | | -0.607067 |
| 2 1 | 3 2 | 14 | | 0.260777 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033457 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041813 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.035715 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044245 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.041210 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.024983 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030977 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027339 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.031416 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198463
Printed all double excitations greater than 0.024744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0111 %
Double Excitation Contribution (+/-): 0.0062 % / 1.9827 %
||T1||/||T2|| : 7.0199
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 | | 0.678187 |
| 2 1 | 2 2 | 13 | | 0.651267 |
| 2 1 | 4 2 | 15 | | 0.228240 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036837 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046009 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039429 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.051318 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045428 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031714 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.039252 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031904 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038655 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198001
Printed all double excitations greater than 0.028206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1169 %
Double Excitation Contribution (+/-): 0.0066 % / 1.8765 %
||T1||/||T2|| : 7.2183
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 | | 0.323960 |
| 2 1 | 3 2 | 14 | | 0.922738 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.028034 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048648 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.053949 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046037 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.052675 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198108
Printed all double excitations greater than 0.027445
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= 0.263670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165472 4.502724
2 0.263668 7.174768
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 -7.723787346437594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4693 %
Double Excitation Contribution (+/-): 0.0079 % / 1.5228 %
||T1||/||T2|| : 8.0206
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 | | 0.711446 |
| 2 1 | 2 2 | 13 | | -0.607062 |
| 2 1 | 3 2 | 14 | | 0.260776 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033458 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041813 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.035715 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044246 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.041210 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.024983 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030977 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027339 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.031416 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198463
Printed all double excitations greater than 0.024744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0111 %
Double Excitation Contribution (+/-): 0.0062 % / 1.9827 %
||T1||/||T2|| : 7.0199
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 | | 0.678181 |
| 2 1 | 2 2 | 13 | | 0.651272 |
| 2 1 | 4 2 | 15 | | 0.228242 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036836 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046008 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039428 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.051318 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045427 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031714 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.039252 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031904 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038656 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198001
Printed all double excitations greater than 0.028206
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165470 4.502665
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 -7.821985321505886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4693 %
Double Excitation Contribution (+/-): 0.0079 % / 1.5228 %
||T1||/||T2|| : 8.0206
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 | | 0.711446 |
| 2 1 | 2 2 | 13 | | -0.607062 |
| 2 1 | 3 2 | 14 | | 0.260776 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033458 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041813 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.035715 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044246 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.041210 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.024983 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030977 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027339 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.031416 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198463
Printed all double excitations greater than 0.024744
*******************************************************************************
--------------------------
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= 0.347932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1839413731 5.0052993746
2 0.2721622015 7.4059102337
3 0.3478529800 9.4655610869
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.803513852606526
@@ 3 2 -7.715293024126357
@@ 3 3 -7.639602245689695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1567 %
Double Excitation Contribution : 8.8433 %
||T1||/||T2|| : 3.2106
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 | | 0.776948 |
| 3 1 | 2 2 | 13 | | -0.525149 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086807 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.102798 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.091998 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.105811 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.099212 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064624 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069986 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070277 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.065751 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.068941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.190952
Printed all double excitations greater than 0.059475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8163 %
Double Excitation Contribution : 8.1837 %
||T1||/||T2|| : 3.3495
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 | | 0.553019 |
| 3 1 | 2 2 | 13 | | 0.751583 |
| 3 1 | 4 2 | 15 | | 0.203795 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075679 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.082678 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.068014 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.081587 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.091941 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.091081 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.095540 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.096817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.191642
Printed all double excitations greater than 0.057214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3880 %
Double Excitation Contribution : 8.6120 %
||T1||/||T2|| : 3.2576
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 | | 0.938639 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.090605 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.123861 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100781 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.143656 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.116953 |
| 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | -0.070225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.191194
Printed all double excitations greater than 0.058692
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= 0.347853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183941 5.005299
2 0.272162 7.405910
3 0.347853 9.465561
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 -7.639602243812416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1567 %
Double Excitation Contribution : 8.8433 %
||T1||/||T2|| : 3.2106
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 | | 0.776948 |
| 3 1 | 2 2 | 13 | | -0.525149 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086807 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.102798 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.091998 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.105811 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.099212 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064624 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069986 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070277 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.065751 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.068941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.190952
Printed all double excitations greater than 0.059475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8163 %
Double Excitation Contribution : 8.1837 %
||T1||/||T2|| : 3.3495
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 | | 0.553019 |
| 3 1 | 2 2 | 13 | | 0.751583 |
| 3 1 | 4 2 | 15 | | 0.203795 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075679 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.082678 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.068014 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.081587 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.091941 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.091081 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.095540 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.096817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.191642
Printed all double excitations greater than 0.057214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3880 %
Double Excitation Contribution : 8.6120 %
||T1||/||T2|| : 3.2576
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 | | 0.938639 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.090605 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.123861 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100781 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.143656 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.116953 |
| 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | -0.070225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.191194
Printed all double excitations greater than 0.058692
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= 0.272162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183945 5.005385
2 0.272164 7.405973
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.715290731024865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1567 %
Double Excitation Contribution : 8.8433 %
||T1||/||T2|| : 3.2106
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 | | 0.776956 |
| 3 1 | 2 2 | 13 | | -0.525138 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086808 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.102799 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.091999 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.105812 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.099213 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064623 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069985 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070276 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.065750 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.068940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.190952
Printed all double excitations greater than 0.059475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8163 %
Double Excitation Contribution : 8.1837 %
||T1||/||T2|| : 3.3495
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 | | 0.553008 |
| 3 1 | 2 2 | 13 | | 0.751590 |
| 3 1 | 4 2 | 15 | | 0.203796 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075678 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.082677 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.068012 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.081588 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.091942 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.091082 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.095541 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.096818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.191642
Printed all double excitations greater than 0.057214
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.183945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183948 5.005493
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.803506729519753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1612 %
Double Excitation Contribution : 8.8388 %
||T1||/||T2|| : 3.2115
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 | | 0.776978 |
| 3 1 | 2 2 | 13 | | -0.525148 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086762 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.102762 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.091973 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.105791 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.099202 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064588 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069958 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070254 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.065735 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.068928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.190957
Printed all double excitations greater than 0.059460
*******************************************************************************
--------------------------
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= 0.331768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1654736164 4.5027661517
2 0.2636699211 7.1748235277
3 0.3317274588 9.0267633339
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.821981609300060
@@ 3 2 -7.723785304568269
@@ 3 3 -7.655727766887817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4693 %
Double Excitation Contribution (+/-): 0.0079 % / 1.5228 %
||T1||/||T2|| : 8.0206
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 | | 0.711442 |
| 3 1 | 2 2 | 13 | | -0.607067 |
| 3 1 | 3 2 | 14 | | 0.260777 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033457 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041813 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.035715 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044245 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.041210 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.024983 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030977 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027339 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.031416 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198463
Printed all double excitations greater than 0.024744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0111 %
Double Excitation Contribution (+/-): 0.0062 % / 1.9827 %
||T1||/||T2|| : 7.0199
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 | | 0.678187 |
| 3 1 | 2 2 | 13 | | 0.651267 |
| 3 1 | 4 2 | 15 | | 0.228240 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036837 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046009 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039429 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.051318 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045428 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031714 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.039252 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031904 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038655 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198001
Printed all double excitations greater than 0.028206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1169 %
Double Excitation Contribution (+/-): 0.0066 % / 1.8765 %
||T1||/||T2|| : 7.2183
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 | | 0.323960 |
| 3 1 | 3 2 | 14 | | 0.922738 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.028034 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048648 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.053949 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046037 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.052675 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198108
Printed all double excitations greater than 0.027445
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= 0.331727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165474 4.502766
2 0.263670 7.174823
3 0.331727 9.026763
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 -7.655727768278126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4693 %
Double Excitation Contribution (+/-): 0.0079 % / 1.5228 %
||T1||/||T2|| : 8.0206
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 | | 0.711442 |
| 3 1 | 2 2 | 13 | | -0.607067 |
| 3 1 | 3 2 | 14 | | 0.260777 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033457 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041813 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.035715 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044245 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.041210 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.024983 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030977 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027339 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.031416 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198463
Printed all double excitations greater than 0.024744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0111 %
Double Excitation Contribution (+/-): 0.0062 % / 1.9827 %
||T1||/||T2|| : 7.0199
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 | | 0.678187 |
| 3 1 | 2 2 | 13 | | 0.651267 |
| 3 1 | 4 2 | 15 | | 0.228240 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036837 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046009 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039429 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.051318 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045428 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031714 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.039252 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031904 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038655 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198001
Printed all double excitations greater than 0.028206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1169 %
Double Excitation Contribution (+/-): 0.0066 % / 1.8765 %
||T1||/||T2|| : 7.2183
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 | | 0.323960 |
| 3 1 | 3 2 | 14 | | 0.922738 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.028034 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048648 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.053949 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046037 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.052675 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198108
Printed all double excitations greater than 0.027445
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= 0.263670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165472 4.502724
2 0.263668 7.174768
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 -7.723787346437593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4693 %
Double Excitation Contribution (+/-): 0.0079 % / 1.5228 %
||T1||/||T2|| : 8.0206
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 | | 0.711446 |
| 3 1 | 2 2 | 13 | | -0.607062 |
| 3 1 | 3 2 | 14 | | 0.260776 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033458 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041813 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.035715 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044246 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.041210 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.024983 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030977 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027339 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.031416 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198463
Printed all double excitations greater than 0.024744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0111 %
Double Excitation Contribution (+/-): 0.0062 % / 1.9827 %
||T1||/||T2|| : 7.0199
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 | | 0.678181 |
| 3 1 | 2 2 | 13 | | 0.651272 |
| 3 1 | 4 2 | 15 | | 0.228242 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036836 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046008 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039428 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.051318 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045427 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031714 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.039252 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031904 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038656 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198001
Printed all double excitations greater than 0.028206
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165470 4.502665
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 -7.821985321505884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4693 %
Double Excitation Contribution (+/-): 0.0079 % / 1.5228 %
||T1||/||T2|| : 8.0206
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 | | 0.711446 |
| 3 1 | 2 2 | 13 | | -0.607062 |
| 3 1 | 3 2 | 14 | | 0.260776 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033458 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041813 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.035715 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044246 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.041210 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.024983 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030977 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027339 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.031416 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198463
Printed all double excitations greater than 0.024744
*******************************************************************************
--------------------------
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= 0.722399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3440712617 9.3626552989
2 0.5903083465 16.0631072203
3 0.7166186098 19.5001843238
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.643383963928015
@@ 4 2 -7.397146879121848
@@ 4 3 -7.270836615851043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2527 %
Double Excitation Contribution : 8.7473 %
||T1||/||T2|| : 3.2299
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 | | 0.951243 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.099695 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.120902 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.107494 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.126448 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.117868 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | -0.062850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.191053
Printed all double excitations greater than 0.059152
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4952 %
Double Excitation Contribution : 97.5048 %
||T1||/||T2|| : 0.1600
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 | | -0.051179 |
| 4 1 | 2 2 | 6 | | -0.041329 |
| 4 1 | 3 2 | 7 | | -0.143451 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.308964 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.365439 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.227901 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.365439 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.380058 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.246189 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.227901 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.246189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8701
Printed all single excitations greater than 0.031592
Printed all double excitations greater than 0.197489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.3336 %
Double Excitation Contribution : 92.6664 %
||T1||/||T2|| : 0.2813
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 | | 0.114720 |
| 4 1 | 3 2 | 7 | | 0.241712 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.480708 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.217538 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.217498 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.435322 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.227224 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.209752 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.227221 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.209754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8821
Printed all single excitations greater than 0.054161
Printed all double excitations greater than 0.192527
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= 0.716619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344071 9.362661
2 0.590317 16.063341
3 0.716627 19.500408
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.270828388362100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2527 %
Double Excitation Contribution : 8.7473 %
||T1||/||T2|| : 3.2299
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 | | 0.951243 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.099695 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.120902 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.107494 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.126448 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.117868 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | -0.062850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.191053
Printed all double excitations greater than 0.059152
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4953 %
Double Excitation Contribution : 97.5047 %
||T1||/||T2|| : 0.1600
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 | | -0.051178 |
| 4 1 | 2 2 | 6 | | -0.041330 |
| 4 1 | 3 2 | 7 | | -0.143453 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.308960 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.365437 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.227899 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.365437 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.380061 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.246191 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.227899 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.246191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8701
Printed all single excitations greater than 0.031593
Printed all double excitations greater than 0.197489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.3335 %
Double Excitation Contribution : 92.6665 %
||T1||/||T2|| : 0.2813
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 | | 0.114719 |
| 4 1 | 3 2 | 7 | | 0.241711 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.480710 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.217541 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.217501 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.435319 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.227222 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.209751 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.227219 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.209752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8821
Printed all single excitations greater than 0.054161
Printed all double excitations greater than 0.192527
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= 0.590317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344076 9.362786
2 0.590498 16.068273
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= 0.590498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344076 9.362786
2 0.590498 16.068267
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 -7.396957278617277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2563 %
Double Excitation Contribution : 8.7437 %
||T1||/||T2|| : 3.2306
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 | | 0.951262 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.099663 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.120868 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.107472 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.126426 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.117860 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | -0.062853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.191056
Printed all double excitations greater than 0.059140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4967 %
Double Excitation Contribution : 97.5033 %
||T1||/||T2|| : 0.1600
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 | | -0.051156 |
| 4 1 | 2 2 | 6 | | -0.041357 |
| 4 1 | 3 2 | 7 | | -0.143503 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.308927 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.365408 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.227931 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.365408 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.380041 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.246212 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.227931 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.246212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8700
Printed all single excitations greater than 0.031602
Printed all double excitations greater than 0.197488
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.344076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344084 9.363005
Converged root to diff. -0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.643371128328934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2631 %
Double Excitation Contribution : 8.7369 %
||T1||/||T2|| : 3.2320
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 | | 0.951298 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.099592 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.120804 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.107422 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.126386 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.117835 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | -0.062851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.191063
Printed all double excitations greater than 0.059117
*******************************************************************************
--------------------------
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= 0.708167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3439851466 9.3603119866
2 0.5817996235 15.8315730886
3 0.7018400384 19.0980389397
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.643470079073056
@@ 4 2 -7.405655602160394
@@ 4 3 -7.285615187237808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9432 %
Double Excitation Contribution (+/-): 0.0061 % / 2.0507 %
||T1||/||T2|| : 6.9007
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 | | 0.985005 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.050643 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.061661 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053974 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.064726 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.060904 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | 0.032019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.197933
Printed all double excitations greater than 0.028683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0135 % / 99.9865 %
||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 | -0.310638 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.371130 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.236515 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.371130 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.397463 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.261269 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.236515 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.261269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8822
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 : 19.0980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8312 %
Double Excitation Contribution (+/-): 0.0076 % / 99.1611 %
||T1||/||T2|| : 0.0916
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 | | 0.067734 |
| 4 1 | 3 2 | 7 | | 0.058439 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.511015 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.297070 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.317056 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.511015 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.297070 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.317056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.018234
Printed all double excitations greater than 0.199167
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= 0.701840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343985 9.360305
2 0.581809 15.831836
3 0.701850 19.098303
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.285605496011279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9432 %
Double Excitation Contribution (+/-): 0.0061 % / 2.0507 %
||T1||/||T2|| : 6.9007
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 | | 0.985005 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.050643 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.061661 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053974 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.064726 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.060904 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | 0.032019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.197933
Printed all double excitations greater than 0.028683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0135 % / 99.9865 %
||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 | -0.310638 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.371130 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.236515 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.371130 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.397463 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.261269 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.236515 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.261269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8822
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 : 19.0983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8312 %
Double Excitation Contribution (+/-): 0.0076 % / 99.1611 %
||T1||/||T2|| : 0.0916
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 | | 0.067734 |
| 4 1 | 3 2 | 7 | | 0.058439 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.511015 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.297070 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.317056 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.511015 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.297070 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.317056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.018234
Printed all double excitations greater than 0.199167
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= 0.581809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343980 9.360175
2 0.581987 15.836662
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= 0.581987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343980 9.360175
2 0.581986 15.836655
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 -7.405468857541194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9432 %
Double Excitation Contribution (+/-): 0.0061 % / 2.0507 %
||T1||/||T2|| : 6.9007
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 | | 0.985005 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.050643 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.061661 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053974 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.064726 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.060904 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | 0.032019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.197933
Printed all double excitations greater than 0.028683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0136 % / 99.9864 %
||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 | -0.310616 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.371106 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.236552 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.371106 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.397434 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.261287 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.236552 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.261287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8822
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= 0.343980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343988 9.360383
Converged root to diff. -0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.643467472257083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9455 %
Double Excitation Contribution (+/-): 0.0060 % / 2.0485 %
||T1||/||T2|| : 6.9045
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 | | 0.985017 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.050589 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.061609 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053936 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.064696 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.060892 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | 0.032023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.197935
Printed all double excitations greater than 0.028667
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9306268308
Total MP2 energy: -7.9764937743
Total CC2 energy: -7.9766049802
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1539899 | 4.19028 | 33796.881 | 96.41 |
| ^1A1 | 2 | 0.2503218 | 6.81160 | 54939.295 | 96.24 |
| ^1A1 | 3 | 0.2722763 | 7.40901 | 59757.739 | 95.95 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1359382 | 3.69907 | 29834.992 | 99.49 |
| ^3A1 | 2 | 0.2267419 | 6.16996 | 49764.084 | 99.30 |
| ^3A1 | 3 | 0.2715653 | 7.38967 | 59601.695 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1919522 | 5.22328 | 42128.629 | 95.67 |
| ^1B1 | 2 | 0.2780529 | 7.56621 | 61025.566 | 95.74 |
| ^1B1 | 3 | 0.3568877 | 9.71141 | 78327.798 | 96.17 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1700613 | 4.62760 | 37324.145 | 99.46 |
| ^3B1 | 2 | 0.2682178 | 7.29858 | 58867.010 | 98.99 |
| ^3B1 | 3 | 0.3380201 | 9.19799 | 74186.827 | 99.25 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1919522 | 5.22328 | 42128.629 | 95.67 |
| ^1B2 | 2 | 0.2780529 | 7.56621 | 61025.566 | 95.74 |
| ^1B2 | 3 | 0.3568877 | 9.71141 | 78327.798 | 96.17 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1700613 | 4.62760 | 37324.145 | 99.46 |
| ^3B2 | 2 | 0.2682178 | 7.29858 | 58867.010 | 98.99 |
| ^3B2 | 3 | 0.3380201 | 9.19799 | 74186.827 | 99.25 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3516173 | 9.56799 | 77171.067 | 95.64 |
| ^1A2 | 2 | 0.7166665 | 19.50149 | 157290.114 | 0.05 |
| ^1A2 | 3 | 0.7880369 | 21.44357 | 172954.106 | 83.76 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3520844 | 9.58070 | 77273.594 | 99.21 |
| ^3A2 | 2 | 0.7164781 | 19.49636 | 157248.759 | 0.00 |
| ^3A2 | 3 | 0.7877566 | 21.43595 | 172892.582 | 98.86 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8226150600
2 ^1A1 -7.7262831327
3 ^1A1 -7.7043286848
1 ^3A1 -7.8406667531
2 ^3A1 -7.7498631286
3 ^3A1 -7.7050396747
1 ^1B1 -7.7846528208
2 ^1B1 -7.6985520421
3 ^1B1 -7.6197172716
1 ^3B1 -7.8065436603
2 ^3B1 -7.7083871460
3 ^3B1 -7.6385849229
1 ^1B2 -7.7846528208
2 ^1B2 -7.6985520421
3 ^1B2 -7.6197172716
1 ^3B2 -7.8065436603
2 ^3B2 -7.7083871460
3 ^3B2 -7.6385849229
1 ^1A2 -7.6249877217
2 ^1A2 -7.2599384832
3 ^1A2 -7.1885680840
1 ^3A2 -7.6245205765
2 ^3A2 -7.2601269100
3 ^3A2 -7.1888484073
Total SCF energy: -7.9306268308
Total RSTAR energy: -7.9766049802
Total CCSD energy: -7.9873246010
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1461683 | 3.97744 | 32080.231 | 91.93 |
| ^1A1 | 2 | 0.2429525 | 6.61107 | 53321.909 | 92.07 |
| ^1A1 | 3 | 0.2672480 | 7.27219 | 58654.148 | 92.47 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1333816 | 3.62950 | 29273.878 | 98.82 |
| ^3A1 | 2 | 0.2234360 | 6.08000 | 49038.533 | 98.47 |
| ^3A1 | 3 | 0.2663123 | 7.24673 | 58448.799 | 97.97 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1841082 | 5.00984 | 40407.076 | 91.30 |
| ^1B1 | 2 | 0.2722720 | 7.40890 | 59756.806 | 91.95 |
| ^1B1 | 3 | 0.3479318 | 9.46771 | 76362.203 | 91.51 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1655233 | 4.50412 | 36328.170 | 98.50 |
| ^3B1 | 2 | 0.2637290 | 7.17643 | 57881.831 | 98.04 |
| ^3B1 | 3 | 0.3317684 | 9.02788 | 72814.749 | 98.15 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1841082 | 5.00984 | 40407.076 | 91.30 |
| ^1B2 | 2 | 0.2722720 | 7.40890 | 59756.806 | 91.95 |
| ^1B2 | 3 | 0.3479318 | 9.46771 | 76362.203 | 91.51 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1655233 | 4.50412 | 36328.170 | 98.50 |
| ^3B2 | 2 | 0.2637290 | 7.17643 | 57881.831 | 98.04 |
| ^3B2 | 3 | 0.3317684 | 9.02788 | 72814.749 | 98.15 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3441760 | 9.36551 | 75537.906 | 91.40 |
| ^1A2 | 2 | 0.5964613 | 16.23054 | 130908.113 | 2.68 |
| ^1A2 | 3 | 0.7223990 | 19.65748 | 158548.259 | 8.53 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3440305 | 9.36155 | 75505.975 | 97.98 |
| ^3A2 | 2 | 0.5881578 | 16.00459 | 129085.719 | 0.00 |
| ^3A2 | 3 | 0.7081671 | 19.27021 | 155424.714 | 0.96 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8411563117
2 ^1A1 -7.7443721044
3 ^1A1 -7.7200766364
1 ^3A1 -7.8539429962
2 ^3A1 -7.7638886026
3 ^3A1 -7.7210122744
1 ^1B1 -7.8032164159
2 ^1B1 -7.7150525568
3 ^1B1 -7.6393928022
1 ^3B1 -7.8218012776
2 ^3B1 -7.7235955719
3 ^3B1 -7.6555561886
1 ^1B2 -7.8032164159
2 ^1B2 -7.7150525568
3 ^1B2 -7.6393928022
1 ^3B2 -7.8218012776
2 ^3B2 -7.7235955719
3 ^3B2 -7.6555561886
1 ^1A2 -7.6431485726
2 ^1A2 -7.3908633439
3 ^1A2 -7.2649255726
1 ^3A2 -7.6432940627
2 ^3A2 -7.3991667828
3 ^3A2 -7.2791574888
Total SCF energy: -7.9306268308
Total RSTAR energy: -7.9873246010
Total CC3 energy: -7.9874552257
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1459003 | 3.97015 | 32021.420 | 91.75 |
| ^1A1 | 2 | 0.2428624 | 6.60862 | 53302.128 | 91.96 |
| ^1A1 | 3 | 0.2671455 | 7.26940 | 58631.669 | 92.33 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1333953 | 3.62987 | 29276.882 | 98.79 |
| ^3A1 | 2 | 0.2234333 | 6.07993 | 49037.948 | 98.45 |
| ^3A1 | 3 | 0.2662292 | 7.24447 | 58430.561 | 97.93 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1839485 | 5.00549 | 40372.028 | 91.16 |
| ^1B1 | 2 | 0.2721645 | 7.40597 | 59733.202 | 91.82 |
| ^1B1 | 3 | 0.3478530 | 9.46556 | 76344.904 | 91.39 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1654699 | 4.50267 | 36316.446 | 98.47 |
| ^3B1 | 2 | 0.2636679 | 7.17477 | 57868.410 | 98.01 |
| ^3B1 | 3 | 0.3317275 | 9.02676 | 72805.761 | 98.12 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1839485 | 5.00549 | 40372.028 | 91.16 |
| ^1B2 | 2 | 0.2721645 | 7.40597 | 59733.202 | 91.82 |
| ^1B2 | 3 | 0.3478530 | 9.46556 | 76344.904 | 91.39 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1654699 | 4.50267 | 36316.446 | 98.47 |
| ^3B2 | 2 | 0.2636679 | 7.17477 | 57868.410 | 98.01 |
| ^3B2 | 3 | 0.3317275 | 9.02676 | 72805.761 | 98.12 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3440841 | 9.36300 | 75517.730 | 91.26 |
| ^1A2 | 2 | 0.5904979 | 16.06827 | 129599.318 | 2.50 |
| ^1A2 | 3 | 0.7166268 | 19.50041 | 157281.409 | 7.33 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3439878 | 9.36038 | 75496.585 | 97.95 |
| ^3A2 | 2 | 0.5819864 | 15.83665 | 127731.242 | 0.00 |
| ^3A2 | 3 | 0.7018497 | 19.09830 | 154038.209 | 0.83 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8415548994
2 ^1A1 -7.7445928564
3 ^1A1 -7.7203096826
1 ^3A1 -7.8540599345
2 ^3A1 -7.7640218909
3 ^3A1 -7.7212259981
1 ^1B1 -7.8035067295
2 ^1B1 -7.7152907310
3 ^1B1 -7.6396022438
1 ^3B1 -7.8219853215
2 ^3B1 -7.7237873464
3 ^3B1 -7.6557277683
1 ^1B2 -7.8035067295
2 ^1B2 -7.7152907310
3 ^1B2 -7.6396022438
1 ^3B2 -7.8219853215
2 ^3B2 -7.7237873464
3 ^3B2 -7.6557277683
1 ^1A2 -7.6433711283
2 ^1A2 -7.3969572786
3 ^1A2 -7.2708283884
1 ^3A2 -7.6434674723
2 ^3A2 -7.4054688575
3 ^3A2 -7.2856054960
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 613.393 106.206
Date and time (Linux) : Wed Oct 9 17:24:49 2019
Host name : nazare020.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 10 minutes 14 seconds
Total wall time used in DALTON: 1 minute 46 seconds
Date and time (Linux) : Wed Oct 9 17:24:49 2019
Host name : nazare020.cluster
Reference in New Issue Copy Permalink