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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 17:25:53 2019
Host name : nazare076.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
1 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 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 0.31 seconds
Total CPU time used in HERMIT: 0.33 seconds
Total wall time used in HERMIT: 0.06 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 4 1 1 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-2.507868 -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 17:25:53 2019
Host name : nazare076.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 50 | 24 11 11 4
@ Number of basis functions 50 | 24 11 11 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.11 seconds
WALL time used in FORMSUP is 0.01 seconds
@ 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 : 0.204 0.026
.-----------------------------------.
| --- 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 17:25:53 2019
Host name : nazare076.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 : 0.30 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 17:25:53 2019
Host name : nazare076.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4201
In total frozen-core per symmetry-class: 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster MP2 energy : -7.9593719911373846
Iter. 1: Coupled cluster CC2 energy : -7.9593699951795056
Iter. 2: Coupled cluster CC2 energy : -7.9594300452514215
Iter. 3: Coupled cluster CC2 energy : -7.9594321917492827
Iter. 4: Coupled cluster CC2 energy : -7.9594311832788769
Iter. 5: Coupled cluster CC2 energy : -7.9594315646169393
Iter. 6: Coupled cluster CC2 energy : -7.9594315828143634
Iter. 7: Coupled cluster CC2 energy : -7.9594315781290605
CC2 energy converged to within 0.10D-07 is -7.959431578129
Final 2-norm of the CC vector function: 1.22220454D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9306268308
Total MP2 energy: -7.9593719911
Total CC2 energy: -7.9594315781
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 417
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1560177232 4.2454582106
2 0.2507292131 6.8226889513
3 0.2733714381 7.4388152345
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.803413854891396
@@ 1 2 -7.708702364993447
@@ 1 3 -7.686060140016414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4190 %
Double Excitation Contribution : 3.5810 %
||T1||/||T2|| : 5.1890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.887964 |
| 1 1 | 2 1 | 2 | | -0.203728 |
| 1 1 | 3 1 | 3 | | -0.337712 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.072968 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.093868 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.072186 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.065881 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.060731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196386
Printed all double excitations greater than 0.037847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2540 %
Double Excitation Contribution : 3.7460 %
||T1||/||T2|| : 5.0690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.904048 |
| 1 1 | 3 1 | 3 | | -0.345149 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.054768 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.093165 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.049282 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.057299 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.089891 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.056705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196218
Printed all double excitations greater than 0.038709
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9773 %
Double Excitation Contribution : 4.0227 %
||T1||/||T2|| : 4.8845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.401562 |
| 1 1 | 2 1 | 2 | | 0.275201 |
| 1 1 | 3 1 | 3 | | 0.828227 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.044272 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.078638 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.041135 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.079482 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.066655 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.070387 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.060933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.195936
Printed all double excitations greater than 0.040114
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 812
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1374918745 3.7413442238
2 0.2269738517 6.1762726830
3 0.2726249605 7.4185025450
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.821939703589600
@@ 1 2 -7.732457726475539
@@ 1 3 -7.686806617643732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5107 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4893 %
||T1||/||T2|| : 14.2605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.840036 |
| 1 1 | 2 1 | 2 | | -0.359353 |
| 1 1 | 3 1 | 3 | | -0.274410 |
| 1 1 | 4 1 | 4 | | -0.211061 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.025554 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.028021 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028377 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.014272 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.029693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199510
Printed all double excitations greater than 0.013990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3024 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6976 %
||T1||/||T2|| : 11.9314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.296937 |
| 1 1 | 2 1 | 2 | | 0.791767 |
| 1 1 | 3 1 | 3 | | -0.387664 |
| 1 1 | 6 1 | 6 | | -0.295667 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045124 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.017424 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.018678 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.022137 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.028561 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.026354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199301
Printed all double excitations greater than 0.016704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9840 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0160 %
||T1||/||T2|| : 9.8703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.426568 |
| 1 1 | 2 1 | 2 | | 0.224257 |
| 1 1 | 3 1 | 3 | | 0.838165 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039859 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.029819 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.024344 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.026525 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.040371 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032469 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.033197 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.029861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.198981
Printed all double excitations greater than 0.020160
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1931637908 5.2562541269
2 0.2790879118 7.5943683953
3 0.3575314778 9.7289264092
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.766267787329642
@@ 2 2 -7.680343666365978
@@ 2 3 -7.601900100341012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6727 %
Double Excitation Contribution : 4.3273 %
||T1||/||T2|| : 4.7020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.811671 |
| 2 1 | 2 1 | 2 | | -0.519169 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074248 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.084179 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.070701 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.069960 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.059522 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.047088 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.043718 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195625
Printed all double excitations greater than 0.041604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7529 %
Double Excitation Contribution : 4.2471 %
||T1||/||T2|| : 4.7482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.538020 |
| 2 1 | 2 1 | 2 | | 0.788120 |
| 2 1 | 4 1 | 4 | | 0.203106 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.051714 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.071058 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.058546 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.063632 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.070713 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.067539 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.062760 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.061424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.195707
Printed all double excitations greater than 0.041217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1843 %
Double Excitation Contribution : 3.8157 %
||T1||/||T2|| : 5.0207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.966418 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.060016 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.083796 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.064707 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.092477 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.042935 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.065558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196147
Printed all double excitations greater than 0.039067
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1708703373 4.6496183987
2 0.2688137710 7.3147948043
3 0.3387657859 9.2182859575
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.788561240817806
@@ 2 2 -7.690617807104171
@@ 2 3 -7.620665792220898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4746 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5254 %
||T1||/||T2|| : 13.7597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.710755 |
| 2 1 | 2 1 | 2 | | -0.608911 |
| 2 1 | 3 1 | 3 | | 0.273041 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.022056 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.028780 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.022284 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.026964 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.023037 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016062 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.015824 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.016672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199474
Printed all double excitations greater than 0.014497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0019 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9981 %
||T1||/||T2|| : 9.9595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.688407 |
| 2 1 | 2 1 | 2 | | 0.645146 |
| 2 1 | 3 1 | 3 | | -0.205876 |
| 2 1 | 4 1 | 4 | | 0.223569 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032414 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040947 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030551 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.037127 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027293 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.023607 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.029307 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.020366 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.023891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.198999
Printed all double excitations greater than 0.019981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2588 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7412 %
||T1||/||T2|| : 11.5721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.351776 |
| 2 1 | 3 1 | 3 | | 0.918693 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.020367 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.017953 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.019874 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.032018 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.035236 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029083 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.028960 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.028590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199257
Printed all double excitations greater than 0.017219
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1931637908 5.2562541269
2 0.2790879118 7.5943683953
3 0.3575314778 9.7289264092
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.766267787329642
@@ 3 2 -7.680343666365977
@@ 3 3 -7.601900100341013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6727 %
Double Excitation Contribution : 4.3273 %
||T1||/||T2|| : 4.7020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.811671 |
| 3 1 | 2 1 | 2 | | -0.519169 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074248 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.084179 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.070701 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.069960 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.059522 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.047088 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.043718 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195625
Printed all double excitations greater than 0.041604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7529 %
Double Excitation Contribution : 4.2471 %
||T1||/||T2|| : 4.7482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.538020 |
| 3 1 | 2 1 | 2 | | 0.788120 |
| 3 1 | 4 1 | 4 | | 0.203106 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.051714 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.071058 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.058546 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.063632 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.070713 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.067539 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.062760 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.061424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.195707
Printed all double excitations greater than 0.041217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1843 %
Double Excitation Contribution : 3.8157 %
||T1||/||T2|| : 5.0207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.966418 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.060016 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.083796 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.064707 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.092477 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.042935 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.065558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196147
Printed all double excitations greater than 0.039067
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1708703373 4.6496183987
2 0.2688137710 7.3147948043
3 0.3387657859 9.2182859575
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.788561240817805
@@ 3 2 -7.690617807104168
@@ 3 3 -7.620665792220898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4746 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5254 %
||T1||/||T2|| : 13.7597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.710755 |
| 3 1 | 2 1 | 2 | | -0.608911 |
| 3 1 | 3 1 | 3 | | 0.273041 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.022056 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.028780 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.022284 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.026964 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.023037 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016062 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.015824 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.016672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199474
Printed all double excitations greater than 0.014497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0019 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9981 %
||T1||/||T2|| : 9.9595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.688407 |
| 3 1 | 2 1 | 2 | | 0.645146 |
| 3 1 | 3 1 | 3 | | -0.205876 |
| 3 1 | 4 1 | 4 | | 0.223569 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032414 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040947 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030551 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.037127 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027293 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.023607 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.029307 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.020366 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.023891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.198999
Printed all double excitations greater than 0.019981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2588 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7412 %
||T1||/||T2|| : 11.5721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.351776 |
| 3 1 | 3 1 | 3 | | 0.918693 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.020367 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.017953 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.019874 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.032018 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.035236 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029083 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.028960 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.028590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199257
Printed all double excitations greater than 0.017219
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3522343462 9.5847841267
2 0.7166672093 19.5015067817
3 0.7889115209 21.4673745032
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.607197231916153
@@ 4 2 -7.242764368876355
@@ 4 3 -7.170520057216900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6540 %
Double Excitation Contribution : 4.3460 %
||T1||/||T2|| : 4.6914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.974428 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.079432 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.090733 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.084066 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.078828 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.068313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.195606
Printed all double excitations greater than 0.041694
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 : 0.0536 %
Double Excitation Contribution : 99.9464 %
||T1||/||T2|| : 0.0232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.022379 |
| 4 1 | 3 1 | 3 | | 0.005138 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.004632
Printed all double excitations greater than 0.199946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8640 %
Double Excitation Contribution : 17.1360 %
||T1||/||T2|| : 2.1990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.650782 |
| 4 1 | 3 1 | 3 | | 0.630797 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.229359 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.229392 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.119714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.182059
Printed all double excitations greater than 0.082791
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no.214
Start vector guessed from diagonal
... selected element no.225
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3526999465 9.5974537561
2 0.7164780702 19.4963600461
3 0.7884849622 21.4557672495
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.606731631590241
@@ 4 2 -7.242953507933631
@@ 4 3 -7.170946615956029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2250 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7750 %
||T1||/||T2|| : 11.3155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.991379 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.033512 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.041055 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.034068 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.038104 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.034120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199224
Printed all double excitations greater than 0.017606
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 1 1 | 1 1 | (-) 1 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8449 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1551 %
||T1||/||T2|| : 9.2505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.580413 |
| 4 1 | 3 1 | 3 | | -0.803151 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048986 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.048993 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.027430 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.024758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198842
Printed all double excitations greater than 0.021495
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster RSTAR energy : -7.9594315781290605
Iter. 1: Coupled cluster CCSD energy : -7.9649834045582271
Iter. 2: Coupled cluster CCSD energy : -7.9676687319795523
Iter. 3: Coupled cluster CCSD energy : -7.9677394356407483
Iter. 4: Coupled cluster CCSD energy : -7.9677765708196970
Iter. 5: Coupled cluster CCSD energy : -7.9677737618658764
Iter. 6: Coupled cluster CCSD energy : -7.9677744837905200
Iter. 7: Coupled cluster CCSD energy : -7.9677766995620871
Iter. 8: Coupled cluster CCSD energy : -7.9677770163964663
Iter. 9: Coupled cluster CCSD energy : -7.9677769081318317
Iter. 10: Coupled cluster CCSD energy : -7.9677768625744774
Iter. 11: Coupled cluster CCSD energy : -7.9677768526846968
CCSD energy converged to within 0.10D-07 is -7.967776852685
Final 2-norm of the CC vector function: 8.68009205D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9306268308
Total RSTAR energy: -7.9594315781
Total CCSD energy: -7.9677768527
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 417
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1475970560 4.0163201990
2 0.2427531799 6.6056500472
3 0.2677992618 7.2871886027
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.820179796688457
@@ 1 2 -7.725023672755724
@@ 1 3 -7.699977590932519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5982 %
Double Excitation Contribution : 8.4018 %
||T1||/||T2|| : 3.3019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.860896 |
| 1 1 | 2 1 | 2 | | -0.209322 |
| 1 1 | 3 1 | 3 | | -0.331545 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090133 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.129524 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.110297 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.112968 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.108687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.191414
Printed all double excitations greater than 0.057972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8523 %
Double Excitation Contribution : 8.1477 %
||T1||/||T2|| : 3.3576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.873224 |
| 1 1 | 3 1 | 3 | | -0.355029 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077889 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.114498 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090011 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.141669 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.191679
Printed all double excitations greater than 0.057088
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2203 %
Double Excitation Contribution : 7.7797 %
||T1||/||T2|| : 3.4430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.406153 |
| 1 1 | 2 1 | 2 | | 0.280852 |
| 1 1 | 3 1 | 3 | | 0.800839 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.084460 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.058256 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.102812 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.092266 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.105930 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.102181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.192063
Printed all double excitations greater than 0.055784
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 812
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1349113859 3.6711255567
2 0.2232633365 6.0753044296
3 0.2668894014 7.2624300436
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.832865466761615
@@ 1 2 -7.744513516181282
@@ 1 3 -7.700887451265935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7986 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2014 %
||T1||/||T2|| : 9.0685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.847772 |
| 1 1 | 2 1 | 2 | | -0.336024 |
| 1 1 | 3 1 | 3 | | -0.288608 |
| 1 1 | 4 1 | 4 | | -0.198960 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035776 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.038568 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.046883 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.049327 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.024312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4242 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5758 %
||T1||/||T2|| : 7.9033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.243140 |
| 1 1 | 2 1 | 2 | | 0.807765 |
| 1 1 | 3 1 | 3 | | -0.388601 |
| 1 1 | 6 1 | 6 | | -0.290718 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057633 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.030572 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025231 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035311 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.040144 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.044927 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.025783 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.027103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198418
Printed all double excitations greater than 0.025106
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9064 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0936 %
||T1||/||T2|| : 6.8385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.431198 |
| 1 1 | 2 1 | 2 | | 0.242373 |
| 1 1 | 3 1 | 3 | | 0.825053 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042902 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.042994 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.031857 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.036583 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030549 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.051497 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.046020 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.053471 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.051180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.197895
Printed all double excitations greater than 0.028938
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1847775596 5.0280531673
2 0.2727538025 7.4220085146
3 0.3480433951 9.4707425461
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.782999293097469
@@ 2 2 -7.695023050183826
@@ 2 3 -7.619733457574711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0299 %
Double Excitation Contribution : 8.9701 %
||T1||/||T2|| : 3.1856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.781157 |
| 2 1 | 2 1 | 2 | | -0.518706 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088334 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.104404 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.092919 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.107798 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.100556 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064857 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070093 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069969 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.066073 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.190819
Printed all double excitations greater than 0.059900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6884 %
Double Excitation Contribution : 8.3116 %
||T1||/||T2|| : 3.3214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.545932 |
| 2 1 | 2 1 | 2 | | 0.756839 |
| 2 1 | 4 1 | 4 | | 0.199634 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075219 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.082392 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067584 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.083476 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.093867 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.092380 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.097760 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.098402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.191508
Printed all double excitations greater than 0.057660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2805 %
Double Excitation Contribution : 8.7195 %
||T1||/||T2|| : 3.2355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.937664 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.091631 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.124854 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.101215 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.144992 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.117741 |
| 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | -0.070957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.191082
Printed all double excitations greater than 0.059058
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1661817408 4.5220351982
2 0.2639153129 7.1815009774
3 0.3320433989 9.0353605007
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.801595111862205
@@ 2 2 -7.703861539814616
@@ 2 3 -7.635733453828046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4563 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5437 %
||T1||/||T2|| : 7.9861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.714504 |
| 2 1 | 2 1 | 2 | | -0.603593 |
| 2 1 | 3 1 | 3 | | 0.262835 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034083 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042455 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036049 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.045055 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041731 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025150 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031146 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027236 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.031728 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198450
Printed all double excitations greater than 0.024849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9941 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0059 %
||T1||/||T2|| : 6.9896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.674564 |
| 2 1 | 2 1 | 2 | | 0.654288 |
| 2 1 | 4 1 | 4 | | 0.226053 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037129 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046189 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039481 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.051611 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045584 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032227 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039818 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032142 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.039345 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.197984
Printed all double excitations greater than 0.028326
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0892 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9108 %
||T1||/||T2|| : 7.1648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.328198 |
| 2 1 | 3 1 | 3 | | 0.921188 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.028769 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049313 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054477 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046286 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.053334 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.051922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198080
Printed all double excitations greater than 0.027646
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1847775596 5.0280531673
2 0.2727538025 7.4220085146
3 0.3480433951 9.4707425461
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.782999293097467
@@ 3 2 -7.695023050183828
@@ 3 3 -7.619733457574713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0299 %
Double Excitation Contribution : 8.9701 %
||T1||/||T2|| : 3.1856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.781157 |
| 3 1 | 2 1 | 2 | | -0.518706 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088334 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.104404 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.092919 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.107798 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.100556 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064857 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070093 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069969 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.066073 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.190819
Printed all double excitations greater than 0.059900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6884 %
Double Excitation Contribution : 8.3116 %
||T1||/||T2|| : 3.3214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.545932 |
| 3 1 | 2 1 | 2 | | 0.756839 |
| 3 1 | 4 1 | 4 | | 0.199634 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075219 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.082392 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067584 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.083476 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.093867 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.092380 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.097760 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.098402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.191508
Printed all double excitations greater than 0.057660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2805 %
Double Excitation Contribution : 8.7195 %
||T1||/||T2|| : 3.2355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.937664 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.091631 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.124854 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.101215 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.144992 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.117741 |
| 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | -0.070957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.191082
Printed all double excitations greater than 0.059058
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1661817408 4.5220351982
2 0.2639153129 7.1815009774
3 0.3320433989 9.0353605007
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.801595111862205
@@ 3 2 -7.703861539814615
@@ 3 3 -7.635733453828045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4563 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5437 %
||T1||/||T2|| : 7.9861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.714504 |
| 3 1 | 2 1 | 2 | | -0.603593 |
| 3 1 | 3 1 | 3 | | 0.262835 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034083 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042455 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036049 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.045055 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041731 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025150 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031146 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027236 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.031728 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198450
Printed all double excitations greater than 0.024849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9941 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0059 %
||T1||/||T2|| : 6.9896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.674564 |
| 3 1 | 2 1 | 2 | | 0.654288 |
| 3 1 | 4 1 | 4 | | 0.226053 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037129 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046189 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039481 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.051611 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045584 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032227 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039818 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032142 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.039345 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.197984
Printed all double excitations greater than 0.028326
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0892 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9108 %
||T1||/||T2|| : 7.1648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.328198 |
| 3 1 | 3 1 | 3 | | 0.921188 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.028769 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049313 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054477 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046286 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.053334 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.051922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198080
Printed all double excitations greater than 0.027646
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3442254801 9.3668517927
2 0.5939107208 16.1611328106
3 0.7198287680 19.5875371716
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.623551372627813
@@ 4 2 -7.373866131867815
@@ 4 3 -7.247948084678786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1554 %
Double Excitation Contribution : 8.8446 %
||T1||/||T2|| : 3.2104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.950758 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.100813 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.121942 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.107856 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.127902 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.118691 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | -0.063659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.190951
Printed all double excitations greater than 0.059480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6657 %
Double Excitation Contribution : 97.3343 %
||T1||/||T2|| : 0.1655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.051604 |
| 4 1 | 2 1 | 2 | | -0.043351 |
| 4 1 | 3 1 | 3 | | -0.148555 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.307461 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.363264 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.230099 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.363266 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.377695 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.248292 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.230100 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.248292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8700
Printed all single excitations greater than 0.032654
Printed all double excitations greater than 0.197316
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1141 %
Double Excitation Contribution : 91.8859 %
||T1||/||T2|| : 0.2972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.120694 |
| 4 1 | 3 1 | 3 | | 0.254352 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.479302 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.218590 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.218523 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.426418 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.226773 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.206731 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.226767 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.206733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8802
Printed all single excitations greater than 0.056971
Printed all double excitations greater than 0.191714
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3441648018 9.3652006522
2 0.5857893990 15.9401404027
3 0.7055294187 19.1984320848
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.623612050926695
@@ 4 2 -7.381987453671792
@@ 4 3 -7.262247433945023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9201 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0799 %
||T1||/||T2|| : 6.8614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.984925 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051272 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.062251 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.054234 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.065526 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.061379 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | 0.032461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.197909
Printed all double excitations greater than 0.028844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.310399 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.369822 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.239399 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.369822 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.394659 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.263365 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.239399 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.263365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8826
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 : 19.1984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8798 %
Double Excitation Contribution (+/-): 0.0000 % / 99.1202 %
||T1||/||T2|| : 0.0942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.068907 |
| 4 1 | 3 1 | 3 | | 0.060930 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.508860 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.301555 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.314660 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.508860 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.301555 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.314660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.018759
Printed all double excitations greater than 0.199118
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster RSTAR energy : -7.9677768526846968
Iter. 1: Coupled cluster CC3 energy : -7.9677768608058468
CC3 energy converged to within 0.10D-07 is -7.967776860806
Final 2-norm of the CC vector function: 2.52037768D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9306268308
Total RSTAR energy: -7.9677768527
Total CC3 energy: -7.9677768608
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 417
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.267799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1475970650 4.0163204451
2 0.2427531789 6.6056500188
3 0.2677992649 7.2871886886
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.820179795764468
@@ 1 2 -7.725023681920617
@@ 1 3 -7.699977595897841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5982 %
Double Excitation Contribution : 8.4018 %
||T1||/||T2|| : 3.3019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.860896 |
| 1 1 | 2 1 | 2 | | -0.209322 |
| 1 1 | 3 1 | 3 | | -0.331545 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090133 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.129524 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.110297 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.112968 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.108687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.191414
Printed all double excitations greater than 0.057972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8523 %
Double Excitation Contribution : 8.1477 %
||T1||/||T2|| : 3.3576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.873224 |
| 1 1 | 3 1 | 3 | | -0.355029 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077889 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.114498 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090011 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.141669 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.191679
Printed all double excitations greater than 0.057088
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2203 %
Double Excitation Contribution : 7.7797 %
||T1||/||T2|| : 3.4430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.406153 |
| 1 1 | 2 1 | 2 | | 0.280852 |
| 1 1 | 3 1 | 3 | | 0.800839 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.084460 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.058256 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.102812 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.092266 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.105930 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.102181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.192063
Printed all double excitations greater than 0.055784
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= 0.267799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147597 4.016320
2 0.242753 6.605650
3 0.267799 7.287189
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 -7.699977595897842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5982 %
Double Excitation Contribution : 8.4018 %
||T1||/||T2|| : 3.3019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.860896 |
| 1 1 | 2 1 | 2 | | -0.209322 |
| 1 1 | 3 1 | 3 | | -0.331545 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090133 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.129524 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.110297 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.112968 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.108687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.191414
Printed all double excitations greater than 0.057972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8523 %
Double Excitation Contribution : 8.1477 %
||T1||/||T2|| : 3.3576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.873224 |
| 1 1 | 3 1 | 3 | | -0.355029 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077889 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.114498 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090011 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.141669 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.191679
Printed all double excitations greater than 0.057088
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2203 %
Double Excitation Contribution : 7.7797 %
||T1||/||T2|| : 3.4430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.406153 |
| 1 1 | 2 1 | 2 | | 0.280852 |
| 1 1 | 3 1 | 3 | | 0.800839 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.084460 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.058256 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.102812 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.092266 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.105930 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.102181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.192063
Printed all double excitations greater than 0.055784
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= 0.242753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147597 4.016320
2 0.242753 6.605650
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 -7.725023681920617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5982 %
Double Excitation Contribution : 8.4018 %
||T1||/||T2|| : 3.3019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.860896 |
| 1 1 | 2 1 | 2 | | -0.209322 |
| 1 1 | 3 1 | 3 | | -0.331545 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090133 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.129524 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.110297 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.112968 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.108687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.191414
Printed all double excitations greater than 0.057972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8523 %
Double Excitation Contribution : 8.1477 %
||T1||/||T2|| : 3.3576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.873224 |
| 1 1 | 3 1 | 3 | | -0.355029 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077889 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.114498 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090011 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.141669 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.191679
Printed all double excitations greater than 0.057088
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147597 4.016320
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.820179795764468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5982 %
Double Excitation Contribution : 8.4018 %
||T1||/||T2|| : 3.3019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.860896 |
| 1 1 | 2 1 | 2 | | -0.209322 |
| 1 1 | 3 1 | 3 | | -0.331545 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090133 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.129524 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.110297 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.112968 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.108687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.191414
Printed all double excitations greater than 0.057972
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 812
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.266889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1349113821 3.6711254525
2 0.2232633452 6.0753046673
3 0.2668894040 7.2624301146
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.832865478708612
@@ 1 2 -7.744513515566896
@@ 1 3 -7.700887456776580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7986 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2014 %
||T1||/||T2|| : 9.0685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.847772 |
| 1 1 | 2 1 | 2 | | -0.336024 |
| 1 1 | 3 1 | 3 | | -0.288608 |
| 1 1 | 4 1 | 4 | | -0.198960 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035776 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.038568 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.046883 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.049327 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.024312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4242 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5758 %
||T1||/||T2|| : 7.9033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.243140 |
| 1 1 | 2 1 | 2 | | 0.807765 |
| 1 1 | 3 1 | 3 | | -0.388601 |
| 1 1 | 6 1 | 6 | | -0.290718 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057633 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.030572 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025231 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035311 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.040144 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.044927 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.025783 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.027103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198418
Printed all double excitations greater than 0.025106
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9064 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0936 %
||T1||/||T2|| : 6.8385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.431198 |
| 1 1 | 2 1 | 2 | | 0.242373 |
| 1 1 | 3 1 | 3 | | 0.825053 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042902 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.042994 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.031857 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.036583 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030549 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.051497 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.046020 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.053471 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.051180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.197895
Printed all double excitations greater than 0.028938
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= 0.266889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134911 3.671125
2 0.223263 6.075305
3 0.266889 7.262430
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 -7.700887456776578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7986 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2014 %
||T1||/||T2|| : 9.0685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.847772 |
| 1 1 | 2 1 | 2 | | -0.336024 |
| 1 1 | 3 1 | 3 | | -0.288608 |
| 1 1 | 4 1 | 4 | | -0.198960 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035776 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.038568 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.046883 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.049327 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.024312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4242 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5758 %
||T1||/||T2|| : 7.9033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.243140 |
| 1 1 | 2 1 | 2 | | 0.807765 |
| 1 1 | 3 1 | 3 | | -0.388601 |
| 1 1 | 6 1 | 6 | | -0.290718 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057633 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.030572 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025231 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035311 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.040144 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.044927 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.025783 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.027103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198418
Printed all double excitations greater than 0.025106
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9064 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0936 %
||T1||/||T2|| : 6.8385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.431198 |
| 1 1 | 2 1 | 2 | | 0.242373 |
| 1 1 | 3 1 | 3 | | 0.825053 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042902 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.042994 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.031857 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.036583 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030549 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.051497 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.046020 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.053471 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.051180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.197895
Printed all double excitations greater than 0.028938
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= 0.223263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134911 3.671125
2 0.223263 6.075305
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.744513515566895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7986 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2014 %
||T1||/||T2|| : 9.0685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.847772 |
| 1 1 | 2 1 | 2 | | -0.336024 |
| 1 1 | 3 1 | 3 | | -0.288608 |
| 1 1 | 4 1 | 4 | | -0.198960 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035776 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.038568 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.046883 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.049327 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.024312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4242 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5758 %
||T1||/||T2|| : 7.9033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.243140 |
| 1 1 | 2 1 | 2 | | 0.807765 |
| 1 1 | 3 1 | 3 | | -0.388601 |
| 1 1 | 6 1 | 6 | | -0.290718 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057633 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.030572 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025231 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035311 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.040144 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.044927 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.025783 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.027103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198418
Printed all double excitations greater than 0.025106
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134911 3.671125
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.832865478708611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7986 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2014 %
||T1||/||T2|| : 9.0685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.847772 |
| 1 1 | 2 1 | 2 | | -0.336024 |
| 1 1 | 3 1 | 3 | | -0.288608 |
| 1 1 | 4 1 | 4 | | -0.198960 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035776 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.038568 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.046883 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.049327 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.024312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021922
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.348043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1847775617 5.0280532250
2 0.2727538046 7.4220085719
3 0.3480433964 9.4707425815
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.782999299097387
@@ 2 2 -7.695023056200262
@@ 2 3 -7.619733464395702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0299 %
Double Excitation Contribution : 8.9701 %
||T1||/||T2|| : 3.1856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.781157 |
| 2 1 | 2 1 | 2 | | -0.518706 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088334 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.104404 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.092919 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.107798 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.100556 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064857 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070093 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069969 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.066073 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.190819
Printed all double excitations greater than 0.059900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6884 %
Double Excitation Contribution : 8.3116 %
||T1||/||T2|| : 3.3214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.545932 |
| 2 1 | 2 1 | 2 | | 0.756839 |
| 2 1 | 4 1 | 4 | | 0.199634 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075219 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.082392 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067584 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.083476 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.093867 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.092380 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.097760 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.098402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.191508
Printed all double excitations greater than 0.057660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2805 %
Double Excitation Contribution : 8.7195 %
||T1||/||T2|| : 3.2355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.937664 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.091631 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.124854 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.101215 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.144992 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.117741 |
| 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | -0.070957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.191082
Printed all double excitations greater than 0.059058
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= 0.348043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184778 5.028053
2 0.272754 7.422009
3 0.348043 9.470743
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 -7.619733464395702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0299 %
Double Excitation Contribution : 8.9701 %
||T1||/||T2|| : 3.1856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.781157 |
| 2 1 | 2 1 | 2 | | -0.518706 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088334 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.104404 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.092919 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.107798 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.100556 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064857 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070093 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069969 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.066073 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.190819
Printed all double excitations greater than 0.059900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6884 %
Double Excitation Contribution : 8.3116 %
||T1||/||T2|| : 3.3214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.545932 |
| 2 1 | 2 1 | 2 | | 0.756839 |
| 2 1 | 4 1 | 4 | | 0.199634 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075219 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.082392 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067584 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.083476 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.093867 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.092380 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.097760 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.098402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.191508
Printed all double excitations greater than 0.057660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2805 %
Double Excitation Contribution : 8.7195 %
||T1||/||T2|| : 3.2355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.937664 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.091631 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.124854 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.101215 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.144992 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.117741 |
| 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | -0.070957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.191082
Printed all double excitations greater than 0.059058
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= 0.272754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184778 5.028053
2 0.272754 7.422009
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.695023056200263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0299 %
Double Excitation Contribution : 8.9701 %
||T1||/||T2|| : 3.1856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.781157 |
| 2 1 | 2 1 | 2 | | -0.518706 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088334 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.104404 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.092919 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.107798 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.100556 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064857 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070093 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069969 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.066073 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.190819
Printed all double excitations greater than 0.059900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6884 %
Double Excitation Contribution : 8.3116 %
||T1||/||T2|| : 3.3214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.545932 |
| 2 1 | 2 1 | 2 | | 0.756839 |
| 2 1 | 4 1 | 4 | | 0.199634 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075219 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.082392 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067584 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.083476 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.093867 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.092380 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.097760 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.098402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.191508
Printed all double excitations greater than 0.057660
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.184778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184778 5.028053
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.782999299097387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0299 %
Double Excitation Contribution : 8.9701 %
||T1||/||T2|| : 3.1856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.781157 |
| 2 1 | 2 1 | 2 | | -0.518706 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088334 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.104404 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.092919 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.107798 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.100556 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064857 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070093 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069969 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.066073 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.190819
Printed all double excitations greater than 0.059900
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.332043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1661817439 4.5220352827
2 0.2639153153 7.1815010446
3 0.3320434030 9.0353606127
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.801595116876679
@@ 2 2 -7.703861545467201
@@ 2 3 -7.635733457833034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4563 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5437 %
||T1||/||T2|| : 7.9861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.714504 |
| 2 1 | 2 1 | 2 | | -0.603593 |
| 2 1 | 3 1 | 3 | | 0.262835 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034083 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042455 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036049 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.045055 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041731 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025150 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031146 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027236 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.031728 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198450
Printed all double excitations greater than 0.024849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9941 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0059 %
||T1||/||T2|| : 6.9896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.674564 |
| 2 1 | 2 1 | 2 | | 0.654288 |
| 2 1 | 4 1 | 4 | | 0.226053 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037129 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046189 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039481 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.051611 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045584 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032227 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039818 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032142 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.039345 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.197984
Printed all double excitations greater than 0.028326
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0892 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9108 %
||T1||/||T2|| : 7.1648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.328198 |
| 2 1 | 3 1 | 3 | | 0.921188 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.028769 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049313 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054477 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046286 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.053334 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.051922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198080
Printed all double excitations greater than 0.027646
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= 0.332043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166182 4.522035
2 0.263915 7.181501
3 0.332043 9.035361
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 -7.635733457833034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4563 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5437 %
||T1||/||T2|| : 7.9861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.714504 |
| 2 1 | 2 1 | 2 | | -0.603593 |
| 2 1 | 3 1 | 3 | | 0.262835 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034083 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042455 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036049 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.045055 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041731 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025150 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031146 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027236 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.031728 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198450
Printed all double excitations greater than 0.024849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9941 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0059 %
||T1||/||T2|| : 6.9896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.674564 |
| 2 1 | 2 1 | 2 | | 0.654288 |
| 2 1 | 4 1 | 4 | | 0.226053 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037129 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046189 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039481 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.051611 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045584 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032227 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039818 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032142 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.039345 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.197984
Printed all double excitations greater than 0.028326
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0892 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9108 %
||T1||/||T2|| : 7.1648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.328198 |
| 2 1 | 3 1 | 3 | | 0.921188 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.028769 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049313 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054477 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046286 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.053334 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.051922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198080
Printed all double excitations greater than 0.027646
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= 0.263915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166182 4.522035
2 0.263915 7.181501
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.703861545467201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4563 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5437 %
||T1||/||T2|| : 7.9861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.714504 |
| 2 1 | 2 1 | 2 | | -0.603593 |
| 2 1 | 3 1 | 3 | | 0.262835 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034083 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042455 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036049 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.045055 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041731 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025150 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031146 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027236 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.031728 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198450
Printed all double excitations greater than 0.024849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9941 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0059 %
||T1||/||T2|| : 6.9896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.674564 |
| 2 1 | 2 1 | 2 | | 0.654288 |
| 2 1 | 4 1 | 4 | | 0.226053 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037129 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046189 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039481 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.051611 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045584 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032227 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039818 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032142 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.039345 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.197984
Printed all double excitations greater than 0.028326
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.166182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166182 4.522035
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.801595116876679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4563 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5437 %
||T1||/||T2|| : 7.9861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.714504 |
| 2 1 | 2 1 | 2 | | -0.603593 |
| 2 1 | 3 1 | 3 | | 0.262835 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034083 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042455 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036049 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.045055 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041731 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025150 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031146 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027236 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.031728 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198450
Printed all double excitations greater than 0.024849
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.348043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1847775617 5.0280532250
2 0.2727538046 7.4220085719
3 0.3480433964 9.4707425815
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.782999299097386
@@ 3 2 -7.695023056200260
@@ 3 3 -7.619733464395703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0299 %
Double Excitation Contribution : 8.9701 %
||T1||/||T2|| : 3.1856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.781157 |
| 3 1 | 2 1 | 2 | | -0.518706 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088334 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.104404 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.092919 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.107798 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.100556 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064857 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070093 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069969 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.066073 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.190819
Printed all double excitations greater than 0.059900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6884 %
Double Excitation Contribution : 8.3116 %
||T1||/||T2|| : 3.3214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.545932 |
| 3 1 | 2 1 | 2 | | 0.756839 |
| 3 1 | 4 1 | 4 | | 0.199634 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075219 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.082392 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067584 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.083476 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.093867 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.092380 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.097760 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.098402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.191508
Printed all double excitations greater than 0.057660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2805 %
Double Excitation Contribution : 8.7195 %
||T1||/||T2|| : 3.2355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.937664 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.091631 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.124854 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.101215 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.144992 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.117741 |
| 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | -0.070957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.191082
Printed all double excitations greater than 0.059058
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= 0.348043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184778 5.028053
2 0.272754 7.422009
3 0.348043 9.470743
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 -7.619733464395703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0299 %
Double Excitation Contribution : 8.9701 %
||T1||/||T2|| : 3.1856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.781157 |
| 3 1 | 2 1 | 2 | | -0.518706 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088334 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.104404 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.092919 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.107798 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.100556 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064857 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070093 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069969 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.066073 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.190819
Printed all double excitations greater than 0.059900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6884 %
Double Excitation Contribution : 8.3116 %
||T1||/||T2|| : 3.3214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.545932 |
| 3 1 | 2 1 | 2 | | 0.756839 |
| 3 1 | 4 1 | 4 | | 0.199634 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075219 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.082392 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067584 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.083476 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.093867 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.092380 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.097760 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.098402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.191508
Printed all double excitations greater than 0.057660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2805 %
Double Excitation Contribution : 8.7195 %
||T1||/||T2|| : 3.2355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.937664 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.091631 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.124854 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.101215 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.144992 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.117741 |
| 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | -0.070957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.191082
Printed all double excitations greater than 0.059058
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= 0.272754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184778 5.028053
2 0.272754 7.422009
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.695023056200260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0299 %
Double Excitation Contribution : 8.9701 %
||T1||/||T2|| : 3.1856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.781157 |
| 3 1 | 2 1 | 2 | | -0.518706 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088334 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.104404 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.092919 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.107798 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.100556 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064857 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070093 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069969 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.066073 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.190819
Printed all double excitations greater than 0.059900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6884 %
Double Excitation Contribution : 8.3116 %
||T1||/||T2|| : 3.3214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.545932 |
| 3 1 | 2 1 | 2 | | 0.756839 |
| 3 1 | 4 1 | 4 | | 0.199634 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075219 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.082392 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067584 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.083476 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.093867 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.092380 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.097760 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.098402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.191508
Printed all double excitations greater than 0.057660
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.184778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184778 5.028053
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.782999299097386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0299 %
Double Excitation Contribution : 8.9701 %
||T1||/||T2|| : 3.1856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.781157 |
| 3 1 | 2 1 | 2 | | -0.518706 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088334 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.104404 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.092919 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.107798 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.100556 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064857 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070093 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069969 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.066073 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.068779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.190819
Printed all double excitations greater than 0.059900
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.332043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1661817439 4.5220352827
2 0.2639153153 7.1815010446
3 0.3320434030 9.0353606127
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.801595116876677
@@ 3 2 -7.703861545467199
@@ 3 3 -7.635733457833035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4563 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5437 %
||T1||/||T2|| : 7.9861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.714504 |
| 3 1 | 2 1 | 2 | | -0.603593 |
| 3 1 | 3 1 | 3 | | 0.262835 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034083 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042455 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036049 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.045055 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041731 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025150 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031146 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027236 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.031728 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198450
Printed all double excitations greater than 0.024849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9941 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0059 %
||T1||/||T2|| : 6.9896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.674564 |
| 3 1 | 2 1 | 2 | | 0.654288 |
| 3 1 | 4 1 | 4 | | 0.226053 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037129 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046189 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039481 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.051611 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045584 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032227 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039818 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032142 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.039345 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.197984
Printed all double excitations greater than 0.028326
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0892 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9108 %
||T1||/||T2|| : 7.1648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.328198 |
| 3 1 | 3 1 | 3 | | 0.921188 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.028769 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049313 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054477 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046286 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.053334 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.051922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198080
Printed all double excitations greater than 0.027646
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= 0.332043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166182 4.522035
2 0.263915 7.181501
3 0.332043 9.035361
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 -7.635733457833035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4563 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5437 %
||T1||/||T2|| : 7.9861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.714504 |
| 3 1 | 2 1 | 2 | | -0.603593 |
| 3 1 | 3 1 | 3 | | 0.262835 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034083 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042455 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036049 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.045055 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041731 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025150 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031146 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027236 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.031728 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198450
Printed all double excitations greater than 0.024849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9941 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0059 %
||T1||/||T2|| : 6.9896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.674564 |
| 3 1 | 2 1 | 2 | | 0.654288 |
| 3 1 | 4 1 | 4 | | 0.226053 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037129 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046189 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039481 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.051611 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045584 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032227 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039818 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032142 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.039345 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.197984
Printed all double excitations greater than 0.028326
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0892 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9108 %
||T1||/||T2|| : 7.1648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.328198 |
| 3 1 | 3 1 | 3 | | 0.921188 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.028769 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049313 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054477 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046286 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.053334 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.051922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198080
Printed all double excitations greater than 0.027646
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= 0.263915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166182 4.522035
2 0.263915 7.181501
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.703861545467198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4563 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5437 %
||T1||/||T2|| : 7.9861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.714504 |
| 3 1 | 2 1 | 2 | | -0.603593 |
| 3 1 | 3 1 | 3 | | 0.262835 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034083 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042455 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036049 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.045055 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041731 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025150 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031146 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027236 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.031728 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198450
Printed all double excitations greater than 0.024849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9941 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0059 %
||T1||/||T2|| : 6.9896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.674564 |
| 3 1 | 2 1 | 2 | | 0.654288 |
| 3 1 | 4 1 | 4 | | 0.226053 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037129 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046189 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039481 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.051611 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045584 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032227 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039818 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032142 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.039345 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.197984
Printed all double excitations greater than 0.028326
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.166182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166182 4.522035
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.801595116876677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4563 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5437 %
||T1||/||T2|| : 7.9861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.714504 |
| 3 1 | 2 1 | 2 | | -0.603593 |
| 3 1 | 3 1 | 3 | | 0.262835 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034083 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042455 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036049 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.045055 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041731 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025150 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031146 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027236 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.031728 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198450
Printed all double excitations greater than 0.024849
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.719829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3442254821 9.3668518473
2 0.5939107288 16.1611330283
3 0.7198287757 19.5875373815
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.623551378740663
@@ 4 2 -7.373866131988224
@@ 4 3 -7.247948085085975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1554 %
Double Excitation Contribution : 8.8446 %
||T1||/||T2|| : 3.2104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.950758 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.100813 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.121942 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.107856 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.127902 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.118691 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | -0.063659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.190951
Printed all double excitations greater than 0.059480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6657 %
Double Excitation Contribution : 97.3343 %
||T1||/||T2|| : 0.1655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.051604 |
| 4 1 | 2 1 | 2 | | -0.043351 |
| 4 1 | 3 1 | 3 | | -0.148555 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.307461 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.363264 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.230099 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.363266 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.377695 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.248292 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.230100 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.248292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8700
Printed all single excitations greater than 0.032654
Printed all double excitations greater than 0.197316
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1141 %
Double Excitation Contribution : 91.8859 %
||T1||/||T2|| : 0.2972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.120694 |
| 4 1 | 3 1 | 3 | | 0.254352 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.479302 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.218590 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.218523 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.426418 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.226773 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.206731 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.226767 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.206733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8802
Printed all single excitations greater than 0.056971
Printed all double excitations greater than 0.191714
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= 0.719829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344225 9.366852
2 0.593911 16.161133
3 0.719829 19.587537
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.247948085085975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1554 %
Double Excitation Contribution : 8.8446 %
||T1||/||T2|| : 3.2104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.950758 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.100813 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.121942 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.107856 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.127902 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.118691 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | -0.063659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.190951
Printed all double excitations greater than 0.059480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6657 %
Double Excitation Contribution : 97.3343 %
||T1||/||T2|| : 0.1655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.051604 |
| 4 1 | 2 1 | 2 | | -0.043351 |
| 4 1 | 3 1 | 3 | | -0.148555 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.307461 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.363264 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.230099 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.363266 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.377695 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.248292 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.230100 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.248292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8700
Printed all single excitations greater than 0.032654
Printed all double excitations greater than 0.197316
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1141 %
Double Excitation Contribution : 91.8859 %
||T1||/||T2|| : 0.2972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.120694 |
| 4 1 | 3 1 | 3 | | 0.254352 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.479302 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.218590 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.218523 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.426418 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.226773 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.206731 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.226767 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.206733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8802
Printed all single excitations greater than 0.056971
Printed all double excitations greater than 0.191714
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= 0.593911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344225 9.366852
2 0.593911 16.161133
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.373866131988224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1554 %
Double Excitation Contribution : 8.8446 %
||T1||/||T2|| : 3.2104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.950758 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.100813 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.121942 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.107856 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.127902 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.118691 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | -0.063659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.190951
Printed all double excitations greater than 0.059480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6657 %
Double Excitation Contribution : 97.3343 %
||T1||/||T2|| : 0.1655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.051604 |
| 4 1 | 2 1 | 2 | | -0.043351 |
| 4 1 | 3 1 | 3 | | -0.148555 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.307461 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.363264 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.230099 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.363266 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.377695 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.248292 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.230100 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.248292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8700
Printed all single excitations greater than 0.032654
Printed all double excitations greater than 0.197316
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.344225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344225 9.366852
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.623551378740663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1554 %
Double Excitation Contribution : 8.8446 %
||T1||/||T2|| : 3.2104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.950758 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.100813 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.121942 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.107856 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.127902 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.118691 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | -0.063659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.190951
Printed all double excitations greater than 0.059480
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.705529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3441648047 9.3652007325
2 0.5857894071 15.9401406237
3 0.7055294268 19.1984323053
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.623612056095833
@@ 4 2 -7.381987453671790
@@ 4 3 -7.262247433960710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9201 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0799 %
||T1||/||T2|| : 6.8614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.984925 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051272 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.062251 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.054234 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.065526 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.061379 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | 0.032461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.197909
Printed all double excitations greater than 0.028844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.310399 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.369822 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.239399 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.369822 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.394659 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.263365 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.239399 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.263365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8826
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 : 19.1984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8798 %
Double Excitation Contribution (+/-): 0.0000 % / 99.1202 %
||T1||/||T2|| : 0.0942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.068907 |
| 4 1 | 3 1 | 3 | | 0.060930 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.508860 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.301555 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.314660 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.508860 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.301555 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.314660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.018759
Printed all double excitations greater than 0.199118
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= 0.705529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344165 9.365201
2 0.585789 15.940141
3 0.705529 19.198432
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.262247433960710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9201 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0799 %
||T1||/||T2|| : 6.8614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.984925 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051272 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.062251 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.054234 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.065526 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.061379 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | 0.032461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.197909
Printed all double excitations greater than 0.028844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.310399 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.369822 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.239399 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.369822 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.394659 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.263365 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.239399 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.263365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8826
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 : 19.1984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8798 %
Double Excitation Contribution (+/-): 0.0000 % / 99.1202 %
||T1||/||T2|| : 0.0942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.068907 |
| 4 1 | 3 1 | 3 | | 0.060930 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.508860 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.301555 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.314660 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.508860 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.301555 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.314660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.018759
Printed all double excitations greater than 0.199118
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= 0.585789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344165 9.365201
2 0.585789 15.940141
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.381987453671790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9201 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0799 %
||T1||/||T2|| : 6.8614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.984925 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051272 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.062251 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.054234 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.065526 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.061379 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | 0.032461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.197909
Printed all double excitations greater than 0.028844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.310399 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.369822 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.239399 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.369822 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.394659 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.263365 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.239399 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.263365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8826
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= 0.344165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344165 9.365201
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.623612056095833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9201 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0799 %
||T1||/||T2|| : 6.8614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.984925 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051272 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.062251 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.054234 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.065526 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.061379 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | 0.032461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.197909
Printed all double excitations greater than 0.028844
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9306268308
Total MP2 energy: -7.9593719911
Total CC2 energy: -7.9594315781
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1560177 | 4.24546 | 34241.932 | 96.42 |
| ^1A1 | 2 | 0.2507292 | 6.82269 | 55028.701 | 96.25 |
| ^1A1 | 3 | 0.2733714 | 7.43882 | 59998.095 | 95.98 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1374919 | 3.74134 | 30175.978 | 99.51 |
| ^3A1 | 2 | 0.2269739 | 6.17627 | 49815.002 | 99.30 |
| ^3A1 | 3 | 0.2726250 | 7.41850 | 59834.262 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1931638 | 5.25625 | 42394.551 | 95.67 |
| ^1B1 | 2 | 0.2790879 | 7.59437 | 61252.716 | 95.75 |
| ^1B1 | 3 | 0.3575315 | 9.72893 | 78469.089 | 96.18 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1708703 | 4.64962 | 37501.704 | 99.47 |
| ^3B1 | 2 | 0.2688138 | 7.31479 | 58997.803 | 99.00 |
| ^3B1 | 3 | 0.3387658 | 9.21829 | 74350.495 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1931638 | 5.25625 | 42394.551 | 95.67 |
| ^1B2 | 2 | 0.2790879 | 7.59437 | 61252.716 | 95.75 |
| ^1B2 | 3 | 0.3575315 | 9.72893 | 78469.089 | 96.18 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1708703 | 4.64962 | 37501.704 | 99.47 |
| ^3B2 | 2 | 0.2688138 | 7.31479 | 58997.803 | 99.00 |
| ^3B2 | 3 | 0.3387658 | 9.21829 | 74350.495 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3522343 | 9.58478 | 77306.503 | 95.65 |
| ^1A2 | 2 | 0.7166672 | 19.50151 | 157290.270 | 0.05 |
| ^1A2 | 3 | 0.7889115 | 21.46737 | 173146.064 | 82.86 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3526999 | 9.59745 | 77408.690 | 99.23 |
| ^3A2 | 2 | 0.7164781 | 19.49636 | 157248.759 | 0.00 |
| ^3A2 | 3 | 0.7884850 | 21.45577 | 173052.445 | 98.84 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8034138549
2 ^1A1 -7.7087023650
3 ^1A1 -7.6860601400
1 ^3A1 -7.8219397036
2 ^3A1 -7.7324577265
3 ^3A1 -7.6868066176
1 ^1B1 -7.7662677873
2 ^1B1 -7.6803436664
3 ^1B1 -7.6019001003
1 ^3B1 -7.7885612408
2 ^3B1 -7.6906178071
3 ^3B1 -7.6206657922
1 ^1B2 -7.7662677873
2 ^1B2 -7.6803436664
3 ^1B2 -7.6019001003
1 ^3B2 -7.7885612408
2 ^3B2 -7.6906178071
3 ^3B2 -7.6206657922
1 ^1A2 -7.6071972319
2 ^1A2 -7.2427643689
3 ^1A2 -7.1705200572
1 ^3A2 -7.6067316316
2 ^3A2 -7.2429535079
3 ^3A2 -7.1709466160
Total SCF energy: -7.9306268308
Total RSTAR energy: -7.9594315781
Total CCSD energy: -7.9677768527
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1475971 | 4.01632 | 32393.809 | 91.60 |
| ^1A1 | 2 | 0.2427532 | 6.60565 | 53278.164 | 91.85 |
| ^1A1 | 3 | 0.2677993 | 7.28719 | 58775.144 | 92.22 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1349114 | 3.67113 | 29609.626 | 98.80 |
| ^3A1 | 2 | 0.2232633 | 6.07530 | 49000.638 | 98.42 |
| ^3A1 | 3 | 0.2668894 | 7.26243 | 58575.452 | 97.91 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1847776 | 5.02805 | 40553.986 | 91.03 |
| ^1B1 | 2 | 0.2727538 | 7.42201 | 59862.540 | 91.69 |
| ^1B1 | 3 | 0.3480434 | 9.47074 | 76386.695 | 91.28 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1661817 | 4.52204 | 36472.676 | 98.46 |
| ^3B1 | 2 | 0.2639153 | 7.18150 | 57922.715 | 97.99 |
| ^3B1 | 3 | 0.3320434 | 9.03536 | 72875.102 | 98.09 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1847776 | 5.02805 | 40553.986 | 91.03 |
| ^1B2 | 2 | 0.2727538 | 7.42201 | 59862.540 | 91.69 |
| ^1B2 | 3 | 0.3480434 | 9.47074 | 76386.695 | 91.28 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1661817 | 4.52204 | 36472.676 | 98.46 |
| ^3B2 | 2 | 0.2639153 | 7.18150 | 57922.715 | 97.99 |
| ^3B2 | 3 | 0.3320434 | 9.03536 | 72875.102 | 98.09 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3442255 | 9.36685 | 75548.760 | 91.16 |
| ^1A2 | 2 | 0.5939107 | 16.16113 | 130348.335 | 2.67 |
| ^1A2 | 3 | 0.7198288 | 19.58754 | 157984.152 | 8.11 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3441648 | 9.36520 | 75535.442 | 97.92 |
| ^3A2 | 2 | 0.5857894 | 15.94014 | 128565.911 | 0.00 |
| ^3A2 | 3 | 0.7055294 | 19.19843 | 154845.808 | 0.88 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8201797967
2 ^1A1 -7.7250236728
3 ^1A1 -7.6999775909
1 ^3A1 -7.8328654668
2 ^3A1 -7.7445135162
3 ^3A1 -7.7008874513
1 ^1B1 -7.7829992931
2 ^1B1 -7.6950230502
3 ^1B1 -7.6197334576
1 ^3B1 -7.8015951119
2 ^3B1 -7.7038615398
3 ^3B1 -7.6357334538
1 ^1B2 -7.7829992931
2 ^1B2 -7.6950230502
3 ^1B2 -7.6197334576
1 ^3B2 -7.8015951119
2 ^3B2 -7.7038615398
3 ^3B2 -7.6357334538
1 ^1A2 -7.6235513726
2 ^1A2 -7.3738661319
3 ^1A2 -7.2479480847
1 ^3A2 -7.6236120509
2 ^3A2 -7.3819874537
3 ^3A2 -7.2622474339
Total SCF energy: -7.9306268308
Total RSTAR energy: -7.9677768527
Total CC3 energy: -7.9677768608
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1475971 | 4.01632 | 32393.811 | 91.60 |
| ^1A1 | 2 | 0.2427532 | 6.60565 | 53278.164 | 91.85 |
| ^1A1 | 3 | 0.2677993 | 7.28719 | 58775.144 | 92.22 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1349114 | 3.67113 | 29609.626 | 98.80 |
| ^3A1 | 2 | 0.2232633 | 6.07530 | 49000.640 | 98.42 |
| ^3A1 | 3 | 0.2668894 | 7.26243 | 58575.453 | 97.91 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1847776 | 5.02805 | 40553.987 | 91.03 |
| ^1B1 | 2 | 0.2727538 | 7.42201 | 59862.540 | 91.69 |
| ^1B1 | 3 | 0.3480434 | 9.47074 | 76386.695 | 91.28 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1661817 | 4.52204 | 36472.677 | 98.46 |
| ^3B1 | 2 | 0.2639153 | 7.18150 | 57922.716 | 97.99 |
| ^3B1 | 3 | 0.3320434 | 9.03536 | 72875.103 | 98.09 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1847776 | 5.02805 | 40553.987 | 91.03 |
| ^1B2 | 2 | 0.2727538 | 7.42201 | 59862.540 | 91.69 |
| ^1B2 | 3 | 0.3480434 | 9.47074 | 76386.695 | 91.28 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1661817 | 4.52204 | 36472.677 | 98.46 |
| ^3B2 | 2 | 0.2639153 | 7.18150 | 57922.716 | 97.99 |
| ^3B2 | 3 | 0.3320434 | 9.03536 | 72875.103 | 98.09 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3442255 | 9.36685 | 75548.760 | 91.16 |
| ^1A2 | 2 | 0.5939107 | 16.16113 | 130348.337 | 2.67 |
| ^1A2 | 3 | 0.7198288 | 19.58754 | 157984.154 | 8.11 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3441648 | 9.36520 | 75535.443 | 97.92 |
| ^3A2 | 2 | 0.5857894 | 15.94014 | 128565.913 | 0.00 |
| ^3A2 | 3 | 0.7055294 | 19.19843 | 154845.809 | 0.88 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8201797958
2 ^1A1 -7.7250236819
3 ^1A1 -7.6999775959
1 ^3A1 -7.8328654787
2 ^3A1 -7.7445135156
3 ^3A1 -7.7008874568
1 ^1B1 -7.7829992991
2 ^1B1 -7.6950230562
3 ^1B1 -7.6197334644
1 ^3B1 -7.8015951169
2 ^3B1 -7.7038615455
3 ^3B1 -7.6357334578
1 ^1B2 -7.7829992991
2 ^1B2 -7.6950230562
3 ^1B2 -7.6197334644
1 ^3B2 -7.8015951169
2 ^3B2 -7.7038615455
3 ^3B2 -7.6357334578
1 ^1A2 -7.6235513787
2 ^1A2 -7.3738661320
3 ^1A2 -7.2479480851
1 ^3A2 -7.6236120561
2 ^3A2 -7.3819874537
3 ^3A2 -7.2622474340
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 285.327 45.757
Date and time (Linux) : Wed Oct 9 17:26:39 2019
Host name : nazare076.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 minutes 46 seconds
Total wall time used in DALTON: 45.88 seconds
Date and time (Linux) : Wed Oct 9 17:26:39 2019
Host name : nazare076.cluster
Reference in New Issue Copy Permalink