loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
31d9546aa7
BSE-PES/Data/diatomics/LIH/TZ-FC/lih_lih-11.out

8487 lines
358 KiB
Plaintext
Raw Normal View History

data
2020-01-30 22:41:00 +01:00
************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 17:24:48 2019
Host name : nazare062.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-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 1.100
*******************************************************************
*********** 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 -0.13816438 Isotope 1
1 : 0.00000000 0.00000000 0.96183562 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 -0.1381643804
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9618356196
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 0.582095 0.000000
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 1 0
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.582095
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.298594 0.000000 1.000000 0.000000
IC 0.298594 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1692529.56 MHz ( 56.456709 cm-1)
@ Nuclear repulsion energy : 2.727272727273 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 24 11 11 4
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li pz 7
6 Li pz 10
7 Li pz 13
8 Li dxx 14
9 Li dyy 17
10 Li dzz 19
11 Li dxx 20
12 Li dyy 23
13 Li dzz 25
14 Li fxxz 28
15 Li fyyz 33
16 Li fzzz 35
17 H s 36
18 H s 37
19 H s 38
20 H pz 41
21 H pz 44
22 H dxx 45
23 H dyy 48
24 H dzz 50
Symmetry B1 ( 2)
25 Li px 5
26 Li px 8
27 Li px 11
28 Li dxz 16
29 Li dxz 22
30 Li fxxx 26
31 Li fxyy 29
32 Li fxzz 31
33 H px 39
34 H px 42
35 H dxz 47
Symmetry B2 ( 3)
36 Li py 6
37 Li py 9
38 Li py 12
39 Li dyz 18
40 Li dyz 24
41 Li fxxy 27
42 Li fyyy 32
43 Li fyzz 34
44 H py 40
45 H py 43
46 H dyz 49
Symmetry A2 ( 4)
47 Li dxy 15
48 Li dxy 21
49 Li fxyz 30
50 H dxy 46
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.54734248 1.39120572 4.64056279
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: 0.07 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 4 1 1 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-2.617379 -0.465086 -0.149672 -0.071864
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:24:48 2019
Host name : nazare062.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 50 | 24 11 11 4
@ Number of basis functions 50 | 24 11 11 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-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 0.10 seconds
WALL time used in FORMSUP is 0.01 seconds
@ 1 -7.29750671229 1.71D+00 -7.30D+00 2 0 0 0
Virial theorem: -V/T = 1.782339
@ MULPOP Li 0.33; H -0.33;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.39761604368 3.09D-01 -1.00D-01 2 0 0 0
Virial theorem: -V/T = 1.844504
@ MULPOP Li -0.40; H 0.40;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.40766659485 7.70D-02 -1.01D-02 2 0 0 0
Virial theorem: -V/T = 1.850677
@ MULPOP Li -0.47; H 0.47;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.41009837015 3.79D-02 -2.43D-03 2 0 0 0
Virial theorem: -V/T = 1.851895
@ MULPOP Li -0.42; H 0.42;
-----------------------------------------------------------------------------
@ 5 -7.41122720585 9.70D-03 -1.13D-03 2 0 0 0
Virial theorem: -V/T = 1.852188
@ MULPOP Li -0.37; H 0.37;
-----------------------------------------------------------------------------
@ 6 -7.41132918346 2.45D-03 -1.02D-04 2 0 0 0
Virial theorem: -V/T = 1.852210
@ MULPOP Li -0.37; H 0.37;
-----------------------------------------------------------------------------
@ 7 -7.41133597525 2.45D-04 -6.79D-06 2 0 0 0
Virial theorem: -V/T = 1.852221
@ MULPOP Li -0.37; H 0.37;
-----------------------------------------------------------------------------
@ 8 -7.41133600688 2.65D-05 -3.16D-08 2 0 0 0
Virial theorem: -V/T = 1.852220
@ MULPOP Li -0.37; H 0.37;
-----------------------------------------------------------------------------
@ 9 -7.41133600714 4.28D-06 -2.59D-10 2 0 0 0
Virial theorem: -V/T = 1.852220
@ MULPOP Li -0.37; H 0.37;
-----------------------------------------------------------------------------
@ 10 -7.41133600714 1.17D-06 -6.96D-12 2 0 0 0
Virial theorem: -V/T = 1.852220
@ MULPOP Li -0.37; H 0.37;
-----------------------------------------------------------------------------
@ 11 -7.41133600715 2.98D-07 -2.91D-13 2 0 0 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -7.411336007145 2.98D-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 -2.68724596 -0.28176914 0.00025664 0.06153865 0.09829868
0.21160654 0.23289516 0.23366183 0.36000039 0.56562887
0.64637009 0.72191914 0.74282862 0.78141313 1.05934283
1.24239667 1.85435459 2.13919518 2.29432241 3.59234037
4.49594276 4.74500964
2 B1 0.03530014 0.11895620 0.23194948 0.35519023 0.69602395
0.75553071 0.76200194 0.90193209 1.80804936 3.55751342
4.55387944
3 B2 0.03530014 0.11895620 0.23194948 0.35519023 0.69602395
0.75553071 0.76200194 0.90193209 1.80804936 3.55751342
4.55387944
4 A2 0.23366183 0.72191914 0.78141313 3.59234037
E(LUMO) : 0.00025664 au (symmetry 1)
- E(HOMO) : -0.28176914 au (symmetry 1)
------------------------------------------
gap : 0.28202578 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.213 0.027
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.411336007145
@ Nuclear repulsion: 2.727272727273
@ Electronic energy: -10.138608734418
@ Final gradient norm: 0.000000298439
Date and time (Linux) : Wed Oct 9 17:24:48 2019
Host name : nazare062.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 1.0781 0.1051 -0.1074 0.1025 -0.4100 -0.0356 0.1084
2 Li :s 0.5217 2.2439 -0.4719 0.6840 -2.9853 -0.2564 0.4238
3 Li :s -0.1912 -0.5026 0.7840 4.6260 0.8219 -2.5343 15.9745
4 Li :s -0.2673 -1.0433 1.3865 -1.1041 4.3137 -0.2637 -0.7440
5 Li :pz 0.0555 1.7504 -0.3122 0.8428 2.6774 -0.3261 -0.8666
6 Li :pz -0.0295 -0.7544 0.1137 1.4958 -1.0130 0.3545 5.2577
7 Li :pz -0.0212 -0.6804 -0.3759 -1.8617 -1.2849 -0.1999 -0.8486
8 Li :dxx -0.0165 -0.0369 -0.0010 0.1836 -0.2458 -0.3123 0.6297
9 Li :dyy -0.0165 -0.0369 -0.0010 0.1836 -0.2458 -0.3123 0.6297
10 Li :dzz -0.0155 -0.0070 -0.0052 0.1665 -0.1667 -0.0293 0.5262
11 Li :dxx -0.0120 -0.0441 -0.1376 -0.2419 -0.4552 0.5221 -0.8532
12 Li :dyy -0.0120 -0.0441 -0.1376 -0.2419 -0.4552 0.5221 -0.8532
13 Li :dzz -0.0129 -0.0439 -0.0516 0.1426 -0.6657 -0.6460 0.4921
14 Li :fxxz -0.0006 -0.0131 0.0083 0.1025 -0.0857 -0.2025 0.3700
15 Li :fyyz -0.0006 -0.0131 0.0083 0.1025 -0.0857 -0.2025 0.3700
16 Li :fzzz -0.0020 -0.0098 0.0079 0.1253 -0.0953 -0.1633 0.4161
17 H :s 0.3345 0.9267 -0.2372 0.0838 0.0760 -0.3999 -0.9743
18 H :s -0.1871 -0.2681 -0.0322 0.8728 -1.3750 -0.6726 3.1374
19 H :s -0.1169 -0.3562 -0.4977 -5.9060 1.4336 4.6375 -19.1005
20 H :pz -0.0275 -0.0085 0.0129 0.0009 0.0280 0.0100 0.0271
21 H :pz 0.0139 -0.0089 0.0415 -0.1721 0.3278 0.0657 -0.4765
22 H :dxx -0.0046 0.0051 0.0022 -0.0134 0.0154 -0.0135 -0.0426
23 H :dyy -0.0046 0.0051 0.0022 -0.0134 0.0154 -0.0135 -0.0426
24 H :dzz 0.0033 0.0082 -0.0063 -0.0068 -0.0152 -0.0156 -0.0338
Orbital 8 9 10 11 12
1 Li :s -0.0000 -0.9454 0.3379 -0.1146 -0.0000
2 Li :s -0.0000 -4.2532 2.4059 -0.6185 -0.0000
3 Li :s 0.0000 4.4917 27.6408 3.8242 0.0000
4 Li :s 0.0000 4.8166 -1.5587 0.1199 0.0000
5 Li :pz 0.0000 4.6067 3.4635 3.9877 0.0000
6 Li :pz -0.0000 -2.5230 3.4891 -0.7499 -0.0000
7 Li :pz -0.0000 -1.8164 -2.0934 -1.8844 -0.0000
8 Li :dxx 0.1225 -0.6194 1.4650 -0.6120 0.6415
9 Li :dyy -0.1225 -0.6194 1.4650 -0.6120 -0.6415
10 Li :dzz -0.0000 -0.3461 1.0488 0.4872 -0.0000
11 Li :dxx -0.5822 -1.1484 -1.4965 0.0786 -0.4129
12 Li :dyy 0.5822 -1.1484 -1.4965 0.0786 0.4129
13 Li :dzz -0.0000 -1.4689 0.4389 -0.5186 -0.0000
14 Li :fxxz 0.0267 -0.2465 0.8679 -0.2157 -0.2403
15 Li :fyyz -0.0267 -0.2465 0.8679 -0.2157 0.2403
16 Li :fzzz -0.0000 -0.2713 0.9429 -0.2334 -0.0000
17 H :s -0.0000 0.2826 -0.5556 0.1044 -0.0000
18 H :s -0.0000 -3.4892 6.2458 -0.2969 -0.0000
19 H :s 0.0000 3.8818 -37.0638 -2.0772 0.0000
20 H :pz 0.0000 0.0814 0.0268 0.0273 0.0000
21 H :pz 0.0000 0.7997 -1.0348 0.0810 0.0000
22 H :dxx -0.0070 0.0456 -0.0707 -0.0532 -0.0004
23 H :dyy 0.0070 0.0456 -0.0707 -0.0532 0.0004
24 H :dzz -0.0000 -0.0350 -0.0496 -0.0655 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.4969 0.7609 0.7687 -3.3061 3.4129 2.6269 0.0000
2 Li :px -0.5138 1.3046 -0.4553 3.9134 -1.7444 -1.2546 -0.0000
3 Li :px 0.9187 -1.4394 -0.2710 0.4878 -1.3199 -1.0404 -0.0000
4 Li :dxz 0.0307 0.0495 0.4528 0.1457 1.7599 0.3788 -0.0000
5 Li :dxz -0.1026 -0.1964 -1.2169 0.0379 -0.9964 -0.0745 0.0000
6 Li :fxxx 0.0133 -0.0611 -0.0501 -0.1906 -0.0793 -0.2400 -0.2041
7 Li :fxyy 0.0133 -0.0611 -0.0501 -0.1906 -0.0793 -0.2400 0.6124
8 Li :fxzz 0.0172 -0.0482 0.0500 -0.1823 -0.0808 0.6047 0.0000
9 H :px 0.0044 0.0099 0.0076 -0.0075 0.0566 0.0352 -0.0000
10 H :px -0.0106 -0.0388 -0.3062 -0.1168 -0.5685 -0.4857 0.0000
11 H :dxz -0.0003 0.0011 0.0181 0.0065 0.0289 0.0063 -0.0000
Orbital 8 9 10
1 Li :px -5.5069 16.9708 3.9131
2 Li :px 1.3225 -8.8169 -1.5319
3 Li :px 2.5598 -6.5226 -1.6475
4 Li :dxz 0.1887 2.0496 -0.0445
5 Li :dxz -0.0862 -0.6382 -0.0245
6 Li :fxxx 0.4260 -0.3893 -0.1801
7 Li :fxyy 0.4260 -0.3893 -0.1801
8 Li :fxzz 0.4901 0.0201 -0.2855
9 H :px 0.0059 0.0296 -0.7010
10 H :px -0.0394 -3.6025 0.1791
11 H :dxz -0.0256 0.1776 1.0054
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.4969 0.7609 0.7687 -3.3061 3.4129 2.6269 0.0000
2 Li :py -0.5138 1.3046 -0.4553 3.9134 -1.7444 -1.2546 -0.0000
3 Li :py 0.9187 -1.4394 -0.2710 0.4878 -1.3199 -1.0404 -0.0000
4 Li :dyz 0.0307 0.0495 0.4528 0.1457 1.7599 0.3788 -0.0000
5 Li :dyz -0.1026 -0.1964 -1.2169 0.0379 -0.9964 -0.0745 0.0000
6 Li :fxxy 0.0133 -0.0611 -0.0501 -0.1906 -0.0793 -0.2400 0.6124
7 Li :fyyy 0.0133 -0.0611 -0.0501 -0.1906 -0.0793 -0.2400 -0.2041
8 Li :fyzz 0.0172 -0.0482 0.0500 -0.1823 -0.0808 0.6047 0.0000
9 H :py 0.0044 0.0099 0.0076 -0.0075 0.0566 0.0352 -0.0000
10 H :py -0.0106 -0.0388 -0.3062 -0.1168 -0.5685 -0.4857 -0.0000
11 H :dyz -0.0003 0.0011 0.0181 0.0065 0.0289 0.0063 -0.0000
Orbital 8 9 10
1 Li :py -5.5069 16.9708 3.9131
2 Li :py 1.3225 -8.8169 -1.5319
3 Li :py 2.5598 -6.5226 -1.6475
4 Li :dyz 0.1887 2.0496 -0.0445
5 Li :dyz -0.0862 -0.6382 -0.0245
6 Li :fxxy 0.4260 -0.3893 -0.1801
7 Li :fyyy 0.4260 -0.3893 -0.1801
8 Li :fyzz 0.4901 0.0201 -0.2855
9 H :py 0.0059 0.0296 -0.7010
10 H :py -0.0394 -3.6025 0.1791
11 H :dyz -0.0256 0.1776 1.0054
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2449 -1.2831 0.7025 -0.4219
2 Li :dxy 1.1644 0.8257 -0.3920 0.2072
3 Li :fxyz -0.0534 0.4806 0.8809 -0.1890
4 H :dxy 0.0140 0.0008 -0.0295 1.0697
Total CPU time used in SIRIUS : 0.28 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 17:24:48 2019
Host name : nazare062.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| 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 -2.6872
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 : -7.4404346388693172
Iter. 1: Coupled cluster CC2 energy : -7.4404326860164334
Iter. 2: Coupled cluster CC2 energy : -7.4405047587727964
Iter. 3: Coupled cluster CC2 energy : -7.4405093025409164
Iter. 4: Coupled cluster CC2 energy : -7.4405082119826114
Iter. 5: Coupled cluster CC2 energy : -7.4405096140041707
Iter. 6: Coupled cluster CC2 energy : -7.4405096073089219
CC2 energy converged to within 0.10D-07 is -7.440509607309
Final 2-norm of the CC vector function: 1.19072256D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.4113360071
Total MP2 energy: -7.4404346389
Total CC2 energy: -7.4405096073
+--------------------------------------------+
! 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 0.0875066662 2.3811775160
2 0.2140119703 5.8235619494
3 0.2196833685 5.9778885438
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.353002941070323
@@ 1 2 -7.226497637006180
@@ 1 3 -7.220826238844515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0866 %
Double Excitation Contribution : 2.9134 %
||T1||/||T2|| : 5.7727
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 | | 0.863662 |
| 1 1 | 2 1 | 2 | | -0.235758 |
| 1 1 | 3 1 | 3 | | -0.373309 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074065 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.080647 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.063155 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.047477 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.037301 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.042524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197065
Printed all double excitations greater than 0.034138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0318 %
Double Excitation Contribution : 3.9682 %
||T1||/||T2|| : 4.9194
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 | | 0.270708 |
| 1 1 | 2 1 | 2 | | 0.921333 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.043310 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.048624 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.097776 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.064168 |
| 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | -0.094591 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.050317 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.046894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195992
Printed all double excitations greater than 0.039841
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0567 %
Double Excitation Contribution : 4.9433 %
||T1||/||T2|| : 4.3851
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 | | 0.369429 |
| 1 1 | 3 1 | 3 | | 0.872416 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.054354 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.062876 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.099815 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.092062 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.065098 |
| 1 1 1 1 | 5 3 1 1 | 5 3 | 13 | -0.073237 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.045348 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.051095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.194994
Printed all double excitations greater than 0.044467
--------------------------
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 0.0618331463 1.6825655000
2 0.1878413016 5.1114218295
3 0.2190918866 5.9617935031
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.378676461039536
@@ 1 2 -7.252668305664733
@@ 1 3 -7.221417720724238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6309 %
Double Excitation Contribution (+/-): 0.0000 % / 0.3691 %
||T1||/||T2|| : 16.4285
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 | | 0.823091 |
| 1 1 | 2 1 | 2 | | -0.363135 |
| 1 1 | 3 1 | 3 | | -0.299772 |
| 1 1 | 5 1 | 5 | | 0.203234 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.019524 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.014239 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.025408 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.021716 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.017137 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.022973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.199631
Printed all double excitations greater than 0.012151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1900 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8100 %
||T1||/||T2|| : 11.0661
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 | | 0.311317 |
| 1 1 | 2 1 | 2 | | 0.759992 |
| 1 1 | 3 1 | 3 | | -0.384948 |
| 1 1 | 5 1 | 5 | | -0.345366 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053783 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.020605 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.020140 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.022375 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.022326 |
| 1 1 1 1 | 5 2 1 1 | 5 2 | (-) 12 | -0.026606 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.019847 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.021462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199188
Printed all double excitations greater than 0.018000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9372 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0628 %
||T1||/||T2|| : 9.6483
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 | | 0.448266 |
| 1 1 | 2 1 | 2 | | 0.205415 |
| 1 1 | 3 1 | 3 | | 0.834897 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043698 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.030647 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.025084 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.029787 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.041548 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.032364 |
| 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | -0.032525 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.022429 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.023525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198934
Printed all double excitations greater than 0.020619
*******************************************************************************
--------------------------
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 0.1418903877 3.8610338553
2 0.2303860885 6.2691243709
3 0.3155866836 8.5875504982
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.298619219613373
@@ 2 2 -7.210123518805890
@@ 2 3 -7.124922923739133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5034 %
Double Excitation Contribution : 4.4966 %
||T1||/||T2|| : 4.6086
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 | | 0.776569 |
| 2 1 | 2 1 | 2 | | 0.567861 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087262 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.079466 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.070150 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.062513 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.048218 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.057103 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.043845 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.051917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195452
Printed all double excitations greater than 0.042411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2610 %
Double Excitation Contribution : 4.7390 %
||T1||/||T2|| : 4.4835
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 | | -0.582557 |
| 2 1 | 2 1 | 2 | | 0.745075 |
| 2 1 | 4 1 | 4 | | -0.234394 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.075087 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.081575 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.048285 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.066855 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.069239 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.064356 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.060259 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.055702 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.048458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.195204
Printed all double excitations greater than 0.043538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7104 %
Double Excitation Contribution : 4.2896 %
||T1||/||T2|| : 4.7236
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 | | 0.969536 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.075219 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.086626 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.066136 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 49 | -0.093596 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | 0.056309 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.056493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.195663
Printed all double excitations greater than 0.041423
*******************************************************************************
--------------------------
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 0.1057775655 2.8783539744
2 0.2203698770 5.9965693909
3 0.2978268096 8.1042797445
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.334732041852361
@@ 2 2 -7.220139730324883
@@ 2 3 -7.142682797694008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5936 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4064 %
||T1||/||T2|| : 15.6542
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 | | 0.650396 |
| 2 1 | 2 1 | 2 | | 0.661264 |
| 2 1 | 3 1 | 3 | | -0.249239 |
| 2 1 | 4 1 | 4 | | -0.249526 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.020940 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023150 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.018255 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.021681 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.014660 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.015640 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.014600 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.012984 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.013792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199593
Printed all double excitations greater than 0.012750
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8273 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1727 %
||T1||/||T2|| : 9.1799
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 | | 0.745431 |
| 2 1 | 2 1 | 2 | | -0.581854 |
| 2 1 | 4 1 | 4 | | 0.250304 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043895 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045234 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.034066 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.041165 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.024688 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.025110 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026191 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.026687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198824
Printed all double excitations greater than 0.021658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1925 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8075 %
||T1||/||T2|| : 11.0830
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 | | 0.316961 |
| 2 1 | 3 1 | 3 | | 0.932430 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.018888 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.018161 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.040018 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.036649 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.030451 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 49 | 0.030086 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 51 | -0.020998 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.024080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199191
Printed all double excitations greater than 0.017973
*******************************************************************************
--------------------------
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 0.1418903877 3.8610338553
2 0.2303860885 6.2691243709
3 0.3155866836 8.5875504982
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.298619219613376
@@ 3 2 -7.210123518805895
@@ 3 3 -7.124922923739133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5034 %
Double Excitation Contribution : 4.4966 %
||T1||/||T2|| : 4.6086
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 | | 0.776569 |
| 3 1 | 2 1 | 2 | | 0.567861 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087262 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.079466 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.070150 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.062513 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.048218 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.057103 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.043845 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.051917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195452
Printed all double excitations greater than 0.042411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2610 %
Double Excitation Contribution : 4.7390 %
||T1||/||T2|| : 4.4835
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 | | -0.582557 |
| 3 1 | 2 1 | 2 | | 0.745075 |
| 3 1 | 4 1 | 4 | | -0.234394 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.075087 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.081575 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.048285 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.066855 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.069239 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.064356 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.060259 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.055702 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.048458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.195204
Printed all double excitations greater than 0.043538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7104 %
Double Excitation Contribution : 4.2896 %
||T1||/||T2|| : 4.7236
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 | | 0.969536 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.075219 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.086626 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.066136 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 49 | -0.093596 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | 0.056309 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.056493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.195663
Printed all double excitations greater than 0.041423
*******************************************************************************
--------------------------
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 0.1057775655 2.8783539744
2 0.2203698770 5.9965693909
3 0.2978268096 8.1042797445
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.334732041852364
@@ 3 2 -7.220139730324885
@@ 3 3 -7.142682797694008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5936 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4064 %
||T1||/||T2|| : 15.6542
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 | | 0.650396 |
| 3 1 | 2 1 | 2 | | 0.661264 |
| 3 1 | 3 1 | 3 | | -0.249239 |
| 3 1 | 4 1 | 4 | | -0.249526 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.020940 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023150 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.018255 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.021681 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.014660 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.015640 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.014600 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.012984 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.013792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199593
Printed all double excitations greater than 0.012750
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8273 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1727 %
||T1||/||T2|| : 9.1799
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 | | 0.745431 |
| 3 1 | 2 1 | 2 | | -0.581854 |
| 3 1 | 4 1 | 4 | | 0.250304 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043895 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045234 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.034066 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.041165 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.024688 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.025110 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026191 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.026687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198824
Printed all double excitations greater than 0.021658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1925 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8075 %
||T1||/||T2|| : 11.0830
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 | | 0.316961 |
| 3 1 | 3 1 | 3 | | 0.932430 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.018888 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.018161 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.040018 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.036649 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.030451 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 49 | 0.030086 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 51 | -0.020998 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.024080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199191
Printed all double excitations greater than 0.017973
*******************************************************************************
--------------------------
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. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3071879331 8.3590088711
2 0.6345551832 17.2671248929
3 0.7107272714 19.3398728506
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.133321674250105
@@ 4 2 -6.805954424093627
@@ 4 3 -6.729782335907767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8861 %
Double Excitation Contribution : 5.1139 %
||T1||/||T2|| : 4.3075
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 | | 0.970313 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.046942 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.096614 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.091788 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.086695 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 126 | -0.076608 |
| 4 1 1 1 | 3 2 1 1 | 3 2 | 128 | 0.054466 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.057438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.194819
Printed all double excitations greater than 0.045228
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1264 %
Double Excitation Contribution : 99.8736 %
||T1||/||T2|| : 0.0356
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 | | 0.034815 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.007111
Printed all double excitations greater than 0.199874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.7644 %
Double Excitation Contribution : 63.2356 %
||T1||/||T2|| : 0.7625
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 | | 0.517941 |
| 4 1 | 3 1 | 3 | | -0.302377 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.541662 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.541655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.121267
Printed all double excitations greater than 0.159042
*******************************************************************************
--------------------------
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.215
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3074822132 8.3670166424
2 0.6341385528 17.2557878033
3 0.7159436169 19.4818168318
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.133027394061221
@@ 4 2 -6.806371054482497
@@ 4 3 -6.724565990422111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2029 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7971 %
||T1||/||T2|| : 11.1558
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 | | 0.990643 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.039624 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.040517 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.033577 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 126 | 0.037135 |
| 4 1 1 1 | 3 2 1 1 | 3 2 | (-) 128 | -0.022640 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.028258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199201
Printed all double excitations greater than 0.017856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.5296 %
Double Excitation Contribution (+/-): 0.0000 % / 50.4704 %
||T1||/||T2|| : 0.9906
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 | | -0.584785 |
| 4 1 | 3 1 | 3 | | 0.388170 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.500414 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.500415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.140755
Printed all double excitations greater than 0.142085
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 : -7.4405096073089219
Iter. 1: Coupled cluster CCSD energy : -7.4470495910448875
Iter. 2: Coupled cluster CCSD energy : -7.4513239283902459
Iter. 3: Coupled cluster CCSD energy : -7.4514954752031768
Iter. 4: Coupled cluster CCSD energy : -7.4516639611155240
Iter. 5: Coupled cluster CCSD energy : -7.4517098431628668
Iter. 6: Coupled cluster CCSD energy : -7.4517195080588987
Iter. 7: Coupled cluster CCSD energy : -7.4517316181413120
Iter. 8: Coupled cluster CCSD energy : -7.4517336790379778
Iter. 9: Coupled cluster CCSD energy : -7.4517331348801861
Iter. 10: Coupled cluster CCSD energy : -7.4517328692698204
Iter. 11: Coupled cluster CCSD energy : -7.4517327394064177
Iter. 12: Coupled cluster CCSD energy : -7.4517328017816693
Iter. 13: Coupled cluster CCSD energy : -7.4517328326101033
Iter. 14: Coupled cluster CCSD energy : -7.4517328458359966
Iter. 15: Coupled cluster CCSD energy : -7.4517328481821457
CCSD energy converged to within 0.10D-07 is -7.451732848182
Final 2-norm of the CC vector function: 1.44004180D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.4113360071
Total RSTAR energy: -7.4405096073
Total CCSD energy: -7.4517328482
+--------------------------------------------+
! 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 0.0801959852 2.1822437664
2 0.2053185550 5.5870020854
3 0.2133070366 5.8043797269
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.371536862943303
@@ 1 2 -7.246414293188894
@@ 1 3 -7.238425811607623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4673 %
Double Excitation Contribution : 10.5327 %
||T1||/||T2|| : 2.9145
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 | | 0.831138 |
| 1 1 | 2 1 | 2 | | -0.231291 |
| 1 1 | 3 1 | 3 | | -0.351291 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.133954 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154981 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.124139 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.114719 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.097504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.189174
Printed all double excitations greater than 0.064908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1265 %
Double Excitation Contribution : 11.8735 %
||T1||/||T2|| : 2.7244
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 | | 0.869953 |
| 1 1 | 3 1 | 3 | | -0.271663 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.130696 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.145218 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.113005 |
| 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | -0.176606 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.104585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.187751
Printed all double excitations greater than 0.068916
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.8044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0904 %
Double Excitation Contribution : 10.9096 %
||T1||/||T2|| : 2.8577
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 | | 0.407118 |
| 1 1 | 3 1 | 3 | | 0.803522 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087126 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.126332 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.082549 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.121048 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.104916 |
| 1 1 1 1 | 5 3 1 1 | 5 3 | 13 | -0.117423 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.097156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.188775
Printed all double excitations greater than 0.066059
--------------------------
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 0.0635726385 1.7298994915
2 0.1834851846 4.9928858544
3 0.2126222537 5.7857458380
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.388160209681907
@@ 1 2 -7.268247663604604
@@ 1 3 -7.239110594444856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9392 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0608 %
||T1||/||T2|| : 9.6577
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 | | 0.831600 |
| 1 1 | 2 1 | 2 | | -0.344007 |
| 1 1 | 3 1 | 3 | | -0.309361 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.033250 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.039588 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.042536 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.026171 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.041244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3516 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6484 %
||T1||/||T2|| : 6.0628
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 | | 0.254730 |
| 1 1 | 2 1 | 2 | | 0.778980 |
| 1 1 | 3 1 | 3 | | -0.374236 |
| 1 1 | 5 1 | 5 | | -0.343299 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.091708 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.033565 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.051144 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.037538 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.041580 |
| 1 1 1 1 | 5 2 1 1 | 5 2 | (-) 12 | -0.040874 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.043877 |
| 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | 0.036202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.197334
Printed all double excitations greater than 0.032548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.7857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8772 %
Double Excitation Contribution (+/-): 0.0000 % / 3.1228 %
||T1||/||T2|| : 5.5698
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 | | 0.444918 |
| 1 1 | 2 1 | 2 | | 0.211694 |
| 1 1 | 3 1 | 3 | | 0.822798 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058521 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.073658 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.039359 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.052014 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.035834 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.062825 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.054113 |
| 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | -0.061532 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.048783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.196852
Printed all double excitations greater than 0.035343
*******************************************************************************
--------------------------
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 0.1318831993 3.5887244080
2 0.2238187413 6.0904177636
3 0.3042678475 8.2795493003
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.319849648844068
@@ 2 2 -7.227914106855995
@@ 2 3 -7.147465000710088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8263 %
Double Excitation Contribution : 13.1737 %
||T1||/||T2|| : 2.5673
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 | | 0.734461 |
| 2 1 | 2 1 | 2 | | 0.548090 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.143547 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.124378 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.106999 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.118878 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.095870 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.114970 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092044 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.085551 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.077239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.186361
Printed all double excitations greater than 0.072591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9575 %
Double Excitation Contribution : 12.0425 %
||T1||/||T2|| : 2.7026
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 | | -0.570933 |
| 2 1 | 2 1 | 2 | | 0.708805 |
| 2 1 | 4 1 | 4 | | -0.219537 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101954 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.101878 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.075440 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.109356 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074643 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.131702 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.107397 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.100149 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.102460 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.090030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.187571
Printed all double excitations greater than 0.069405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8325 %
Double Excitation Contribution : 13.1675 %
||T1||/||T2|| : 2.5680
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 | | 0.917756 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.164055 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.159513 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.123688 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 49 | -0.173584 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.120341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.186368
Printed all double excitations greater than 0.072574
*******************************************************************************
--------------------------
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 0.1046771333 2.8484096910
2 0.2145219674 5.8374396766
3 0.2898872592 7.8882335864
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.347055714928512
@@ 2 2 -7.237210880774902
@@ 2 3 -7.161845589027719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1765 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8235 %
||T1||/||T2|| : 7.3376
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 | | 0.662762 |
| 2 1 | 2 1 | 2 | | 0.648933 |
| 2 1 | 3 1 | 3 | | -0.238933 |
| 2 1 | 4 1 | 4 | | -0.233655 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049550 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045979 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037217 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.045736 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035108 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.040693 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.037588 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.030288 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.034876 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.027453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198168
Printed all double excitations greater than 0.027007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8869 %
Double Excitation Contribution (+/-): 0.0000 % / 3.1131 %
||T1||/||T2|| : 5.5787
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 | | 0.712321 |
| 2 1 | 2 1 | 2 | | -0.604725 |
| 2 1 | 4 1 | 4 | | 0.255649 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.071345 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064757 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.053792 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.069251 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052244 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.044824 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.042101 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | -0.038893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196862
Printed all double excitations greater than 0.035288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9509 %
Double Excitation Contribution (+/-): 0.0000 % / 3.0491 %
||T1||/||T2|| : 5.6389
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 | | 0.290751 |
| 2 1 | 3 1 | 3 | | 0.929200 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.088148 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.071623 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.057799 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 49 | 0.067017 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.053460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196927
Printed all double excitations greater than 0.034923
*******************************************************************************
--------------------------
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 0.1318831993 3.5887244080
2 0.2238187413 6.0904177636
3 0.3042678475 8.2795493003
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.319849648844068
@@ 3 2 -7.227914106855995
@@ 3 3 -7.147465000710093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8263 %
Double Excitation Contribution : 13.1737 %
||T1||/||T2|| : 2.5673
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 | | 0.734461 |
| 3 1 | 2 1 | 2 | | 0.548090 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.143547 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.124378 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.106999 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.118878 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.095870 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.114970 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092044 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.085551 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.077239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.186361
Printed all double excitations greater than 0.072591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9575 %
Double Excitation Contribution : 12.0425 %
||T1||/||T2|| : 2.7026
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 | | -0.570933 |
| 3 1 | 2 1 | 2 | | 0.708805 |
| 3 1 | 4 1 | 4 | | -0.219537 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101954 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.101878 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.075440 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.109356 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074643 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.131702 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.107397 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.100149 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.102460 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.090030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.187571
Printed all double excitations greater than 0.069405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8325 %
Double Excitation Contribution : 13.1675 %
||T1||/||T2|| : 2.5680
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 | | 0.917756 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.164055 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.159513 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.123688 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 49 | -0.173584 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.120341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.186368
Printed all double excitations greater than 0.072574
*******************************************************************************
--------------------------
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 0.1046771333 2.8484096910
2 0.2145219674 5.8374396766
3 0.2898872592 7.8882335864
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.347055714928514
@@ 3 2 -7.237210880774903
@@ 3 3 -7.161845589027719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1765 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8235 %
||T1||/||T2|| : 7.3376
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 | | 0.662762 |
| 3 1 | 2 1 | 2 | | 0.648933 |
| 3 1 | 3 1 | 3 | | -0.238933 |
| 3 1 | 4 1 | 4 | | -0.233655 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049550 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045979 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037217 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.045736 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035108 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.040693 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.037588 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.030288 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.034876 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.027453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198168
Printed all double excitations greater than 0.027007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8869 %
Double Excitation Contribution (+/-): 0.0000 % / 3.1131 %
||T1||/||T2|| : 5.5787
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 | | 0.712321 |
| 3 1 | 2 1 | 2 | | -0.604725 |
| 3 1 | 4 1 | 4 | | 0.255649 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.071345 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064757 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.053792 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.069251 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052244 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.044824 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.042101 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | -0.038893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196862
Printed all double excitations greater than 0.035288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9509 %
Double Excitation Contribution (+/-): 0.0000 % / 3.0491 %
||T1||/||T2|| : 5.6389
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 | | 0.290751 |
| 3 1 | 3 1 | 3 | | 0.929200 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.088148 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.071623 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.057799 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 49 | 0.067017 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.053460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196927
Printed all double excitations greater than 0.034923
*******************************************************************************
--------------------------
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 0.2954161469 8.0386822745
2 0.4097671433 11.1503311719
3 0.5464324913 14.8691844652
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.156316701304045
@@ 4 2 -7.041965704919384
@@ 4 3 -6.905300356895681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0590 %
Double Excitation Contribution : 14.9410 %
||T1||/||T2|| : 2.3860
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 | | 0.917117 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.092992 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.156828 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.143934 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.119202 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 126 | -0.144407 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.110933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.184455
Printed all double excitations greater than 0.077307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4591 %
Double Excitation Contribution : 96.5409 %
||T1||/||T2|| : 0.1893
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 | | -0.151285 |
| 4 1 | 2 1 | 2 | | -0.061515 |
| 4 1 | 3 1 | 3 | | 0.088490 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.290467 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.367817 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.197943 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.367817 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.419626 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.201966 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.201966 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | 34 | 0.197943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8518
Printed all single excitations greater than 0.037197
Printed all double excitations greater than 0.196510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4480 %
Double Excitation Contribution : 98.5520 %
||T1||/||T2|| : 0.1212
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 | | 0.029982 |
| 4 1 | 2 1 | 2 | | 0.077739 |
| 4 1 | 3 1 | 3 | | -0.086571 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.473428 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.226344 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.226357 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.491968 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | -0.263451 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | -0.263450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8496
Printed all single excitations greater than 0.024066
Printed all double excitations greater than 0.198547
*******************************************************************************
--------------------------
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 0.2978239121 8.1042008978
2 0.3961637245 10.7801633161
3 0.5282452912 14.3742855753
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.153908936127485
@@ 4 2 -7.055569123731439
@@ 4 3 -6.923487557004155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8460 %
Double Excitation Contribution (+/-): 0.0000 % / 3.1540 %
||T1||/||T2|| : 5.5413
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 | | 0.979158 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.086480 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.078228 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.064622 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 126 | 0.078191 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.061223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.196821
Printed all double excitations greater than 0.035519
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7802 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 | -0.291113 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.375948 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.203177 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.375948 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.446581 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.221820 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | 0.208111 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.221820 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.203177 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | 0.208111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9135
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 : 14.3743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3793 %
Double Excitation Contribution (+/-): 0.0000 % / 99.6207 %
||T1||/||T2|| : 0.0617
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 | | -0.024891 |
| 4 1 | 2 1 | 2 | | 0.048977 |
| 4 1 | 3 1 | 3 | | -0.027697 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.512226 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.218559 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.375090 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.512226 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.218559 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.375090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.012318
Printed all double excitations greater than 0.199620
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 : -7.4517328481821457
Iter. 1: Coupled cluster CC3 energy : -7.4517328504319549
CC3 energy converged to within 0.10D-07 is -7.451732850432
Final 2-norm of the CC vector function: 6.07721340D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.4113360071
Total RSTAR energy: -7.4517328482
Total CC3 energy: -7.4517328504
+--------------------------------------------+
! 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= 0.213307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0801959877 2.1822438322
2 0.2053185573 5.5870021479
3 0.2133070386 5.8043797826
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.371536862777387
@@ 1 2 -7.246414293141481
@@ 1 3 -7.238425811811934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4673 %
Double Excitation Contribution : 10.5327 %
||T1||/||T2|| : 2.9145
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 | | 0.831138 |
| 1 1 | 2 1 | 2 | | -0.231291 |
| 1 1 | 3 1 | 3 | | -0.351291 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.133954 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154981 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.124139 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.114719 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.097504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.189174
Printed all double excitations greater than 0.064908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1265 %
Double Excitation Contribution : 11.8735 %
||T1||/||T2|| : 2.7244
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 | | 0.869953 |
| 1 1 | 3 1 | 3 | | -0.271663 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.130696 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.145218 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.113005 |
| 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | -0.176606 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.104585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.187751
Printed all double excitations greater than 0.068916
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.8044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0904 %
Double Excitation Contribution : 10.9096 %
||T1||/||T2|| : 2.8577
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 | | 0.407118 |
| 1 1 | 3 1 | 3 | | 0.803522 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087126 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.126332 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.082549 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.121048 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.104916 |
| 1 1 1 1 | 5 3 1 1 | 5 3 | 13 | -0.117423 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.097156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.188775
Printed all double excitations greater than 0.066059
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= 0.213307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080196 2.182244
2 0.205319 5.587002
3 0.213307 5.804380
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 -7.238425811811927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4673 %
Double Excitation Contribution : 10.5327 %
||T1||/||T2|| : 2.9145
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 | | 0.831138 |
| 1 1 | 2 1 | 2 | | -0.231291 |
| 1 1 | 3 1 | 3 | | -0.351291 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.133954 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154981 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.124139 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.114719 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.097504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.189174
Printed all double excitations greater than 0.064908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1265 %
Double Excitation Contribution : 11.8735 %
||T1||/||T2|| : 2.7244
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 | | 0.869953 |
| 1 1 | 3 1 | 3 | | -0.271663 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.130696 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.145218 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.113005 |
| 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | -0.176606 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.104585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.187751
Printed all double excitations greater than 0.068916
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.8044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0904 %
Double Excitation Contribution : 10.9096 %
||T1||/||T2|| : 2.8577
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 | | 0.407118 |
| 1 1 | 3 1 | 3 | | 0.803522 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087126 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.126332 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.082549 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.121048 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.104916 |
| 1 1 1 1 | 5 3 1 1 | 5 3 | 13 | -0.117423 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.097156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.188775
Printed all double excitations greater than 0.066059
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= 0.205319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080196 2.182244
2 0.205319 5.587002
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 -7.246414293141484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4673 %
Double Excitation Contribution : 10.5327 %
||T1||/||T2|| : 2.9145
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 | | 0.831138 |
| 1 1 | 2 1 | 2 | | -0.231291 |
| 1 1 | 3 1 | 3 | | -0.351291 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.133954 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154981 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.124139 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.114719 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.097504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.189174
Printed all double excitations greater than 0.064908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1265 %
Double Excitation Contribution : 11.8735 %
||T1||/||T2|| : 2.7244
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 | | 0.869953 |
| 1 1 | 3 1 | 3 | | -0.271663 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.130696 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.145218 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.113005 |
| 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | -0.176606 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.104585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.187751
Printed all double excitations greater than 0.068916
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.080196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080196 2.182244
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 -7.371536862777390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4673 %
Double Excitation Contribution : 10.5327 %
||T1||/||T2|| : 2.9145
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 | | 0.831138 |
| 1 1 | 2 1 | 2 | | -0.231291 |
| 1 1 | 3 1 | 3 | | -0.351291 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.133954 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154981 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.124139 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.114719 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.097504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.189174
Printed all double excitations greater than 0.064908
--------------------------
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= 0.212622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0635726407 1.7298995519
2 0.1834851870 4.9928859196
3 0.2126222565 5.7857459127
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.388160209709510
@@ 1 2 -7.268247663455909
@@ 1 3 -7.239110593950815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9392 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0608 %
||T1||/||T2|| : 9.6577
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 | | 0.831600 |
| 1 1 | 2 1 | 2 | | -0.344007 |
| 1 1 | 3 1 | 3 | | -0.309361 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.033250 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.039588 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.042536 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.026171 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.041244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3516 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6484 %
||T1||/||T2|| : 6.0628
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 | | 0.254730 |
| 1 1 | 2 1 | 2 | | 0.778980 |
| 1 1 | 3 1 | 3 | | -0.374236 |
| 1 1 | 5 1 | 5 | | -0.343299 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.091708 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.033565 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.051144 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.037538 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.041580 |
| 1 1 1 1 | 5 2 1 1 | 5 2 | (-) 12 | -0.040874 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.043877 |
| 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | 0.036202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.197334
Printed all double excitations greater than 0.032548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.7857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8772 %
Double Excitation Contribution (+/-): 0.0000 % / 3.1228 %
||T1||/||T2|| : 5.5698
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 | | 0.444918 |
| 1 1 | 2 1 | 2 | | 0.211694 |
| 1 1 | 3 1 | 3 | | 0.822798 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058521 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.073658 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.039359 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.052014 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.035834 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.062825 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.054113 |
| 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | -0.061532 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.048783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.196852
Printed all double excitations greater than 0.035343
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= 0.212622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.063573 1.729900
2 0.183485 4.992886
3 0.212622 5.785746
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 -7.239110593950815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9392 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0608 %
||T1||/||T2|| : 9.6577
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 | | 0.831600 |
| 1 1 | 2 1 | 2 | | -0.344007 |
| 1 1 | 3 1 | 3 | | -0.309361 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.033250 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.039588 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.042536 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.026171 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.041244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3516 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6484 %
||T1||/||T2|| : 6.0628
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 | | 0.254730 |
| 1 1 | 2 1 | 2 | | 0.778980 |
| 1 1 | 3 1 | 3 | | -0.374236 |
| 1 1 | 5 1 | 5 | | -0.343299 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.091708 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.033565 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.051144 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.037538 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.041580 |
| 1 1 1 1 | 5 2 1 1 | 5 2 | (-) 12 | -0.040874 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.043877 |
| 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | 0.036202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.197334
Printed all double excitations greater than 0.032548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.7857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8772 %
Double Excitation Contribution (+/-): 0.0000 % / 3.1228 %
||T1||/||T2|| : 5.5698
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 | | 0.444918 |
| 1 1 | 2 1 | 2 | | 0.211694 |
| 1 1 | 3 1 | 3 | | 0.822798 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058521 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.073658 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.039359 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.052014 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.035834 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.062825 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.054113 |
| 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | -0.061532 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.048783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.196852
Printed all double excitations greater than 0.035343
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= 0.183485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.063573 1.729900
2 0.183485 4.992886
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 -7.268247663455908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9392 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0608 %
||T1||/||T2|| : 9.6577
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 | | 0.831600 |
| 1 1 | 2 1 | 2 | | -0.344007 |
| 1 1 | 3 1 | 3 | | -0.309361 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.033250 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.039588 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.042536 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.026171 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.041244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3516 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6484 %
||T1||/||T2|| : 6.0628
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 | | 0.254730 |
| 1 1 | 2 1 | 2 | | 0.778980 |
| 1 1 | 3 1 | 3 | | -0.374236 |
| 1 1 | 5 1 | 5 | | -0.343299 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.091708 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.033565 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.051144 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.037538 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.041580 |
| 1 1 1 1 | 5 2 1 1 | 5 2 | (-) 12 | -0.040874 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.043877 |
| 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | 0.036202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.197334
Printed all double excitations greater than 0.032548
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.063573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.063573 1.729900
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 -7.388160209709511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9392 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0608 %
||T1||/||T2|| : 9.6577
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 | | 0.831600 |
| 1 1 | 2 1 | 2 | | -0.344007 |
| 1 1 | 3 1 | 3 | | -0.309361 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.033250 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.039588 |
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.042536 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.026171 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.041244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020599
*******************************************************************************
--------------------------
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= 0.304268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1318832012 3.5887244578
2 0.2238187431 6.0904178132
3 0.3042678493 8.2795493505
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.319849649266173
@@ 2 2 -7.227914107282329
@@ 2 3 -7.147465001116300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8263 %
Double Excitation Contribution : 13.1737 %
||T1||/||T2|| : 2.5673
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 | | 0.734461 |
| 2 1 | 2 1 | 2 | | 0.548090 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.143547 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.124378 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.106999 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.118878 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.095870 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.114970 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092044 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.085551 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.077239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.186361
Printed all double excitations greater than 0.072591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9575 %
Double Excitation Contribution : 12.0425 %
||T1||/||T2|| : 2.7026
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 | | -0.570933 |
| 2 1 | 2 1 | 2 | | 0.708805 |
| 2 1 | 4 1 | 4 | | -0.219537 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101954 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.101878 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.075440 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.109356 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074643 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.131702 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.107397 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.100149 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.102460 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.090030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.187571
Printed all double excitations greater than 0.069405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8325 %
Double Excitation Contribution : 13.1675 %
||T1||/||T2|| : 2.5680
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 | | 0.917756 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.164055 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.159513 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.123688 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 49 | -0.173584 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.120341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.186368
Printed all double excitations greater than 0.072574
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= 0.304268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131883 3.588724
2 0.223819 6.090418
3 0.304268 8.279549
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 -7.147465001116300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8263 %
Double Excitation Contribution : 13.1737 %
||T1||/||T2|| : 2.5673
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 | | 0.734461 |
| 2 1 | 2 1 | 2 | | 0.548090 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.143547 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.124378 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.106999 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.118878 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.095870 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.114970 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092044 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.085551 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.077239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.186361
Printed all double excitations greater than 0.072591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9575 %
Double Excitation Contribution : 12.0425 %
||T1||/||T2|| : 2.7026
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 | | -0.570933 |
| 2 1 | 2 1 | 2 | | 0.708805 |
| 2 1 | 4 1 | 4 | | -0.219537 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101954 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.101878 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.075440 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.109356 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074643 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.131702 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.107397 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.100149 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.102460 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.090030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.187571
Printed all double excitations greater than 0.069405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8325 %
Double Excitation Contribution : 13.1675 %
||T1||/||T2|| : 2.5680
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 | | 0.917756 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.164055 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.159513 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.123688 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 49 | -0.173584 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.120341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.186368
Printed all double excitations greater than 0.072574
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= 0.223819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131883 3.588724
2 0.223819 6.090418
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 -7.227914107282329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8263 %
Double Excitation Contribution : 13.1737 %
||T1||/||T2|| : 2.5673
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 | | 0.734461 |
| 2 1 | 2 1 | 2 | | 0.548090 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.143547 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.124378 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.106999 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.118878 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.095870 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.114970 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092044 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.085551 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.077239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.186361
Printed all double excitations greater than 0.072591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9575 %
Double Excitation Contribution : 12.0425 %
||T1||/||T2|| : 2.7026
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 | | -0.570933 |
| 2 1 | 2 1 | 2 | | 0.708805 |
| 2 1 | 4 1 | 4 | | -0.219537 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101954 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.101878 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.075440 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.109356 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074643 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.131702 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.107397 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.100149 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.102460 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.090030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.187571
Printed all double excitations greater than 0.069405
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.131883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131883 3.588724
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 -7.319849649266174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8263 %
Double Excitation Contribution : 13.1737 %
||T1||/||T2|| : 2.5673
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 | | 0.734461 |
| 2 1 | 2 1 | 2 | | 0.548090 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.143547 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.124378 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.106999 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.118878 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.095870 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.114970 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092044 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.085551 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.077239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.186361
Printed all double excitations greater than 0.072591
*******************************************************************************
--------------------------
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= 0.289887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1046771358 2.8484097614
2 0.2145219703 5.8374397563
3 0.2898872619 7.8882336620
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.347055714588219
@@ 2 2 -7.237210880096611
@@ 2 3 -7.161845588501528
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1765 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8235 %
||T1||/||T2|| : 7.3376
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 | | 0.662762 |
| 2 1 | 2 1 | 2 | | 0.648933 |
| 2 1 | 3 1 | 3 | | -0.238933 |
| 2 1 | 4 1 | 4 | | -0.233655 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049550 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045979 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037217 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.045736 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035108 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.040693 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.037588 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.030288 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.034876 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.027453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198168
Printed all double excitations greater than 0.027007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8869 %
Double Excitation Contribution (+/-): 0.0000 % / 3.1131 %
||T1||/||T2|| : 5.5787
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 | | 0.712321 |
| 2 1 | 2 1 | 2 | | -0.604725 |
| 2 1 | 4 1 | 4 | | 0.255649 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.071345 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064757 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.053792 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.069251 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052244 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.044824 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.042101 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | -0.038893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196862
Printed all double excitations greater than 0.035288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9509 %
Double Excitation Contribution (+/-): 0.0000 % / 3.0491 %
||T1||/||T2|| : 5.6389
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 | | 0.290751 |
| 2 1 | 3 1 | 3 | | 0.929200 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.088148 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.071623 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.057799 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 49 | 0.067017 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.053460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196927
Printed all double excitations greater than 0.034923
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= 0.289887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104677 2.848410
2 0.214522 5.837440
3 0.289887 7.888234
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 -7.161845588501528
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1765 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8235 %
||T1||/||T2|| : 7.3376
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 | | 0.662762 |
| 2 1 | 2 1 | 2 | | 0.648933 |
| 2 1 | 3 1 | 3 | | -0.238933 |
| 2 1 | 4 1 | 4 | | -0.233655 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049550 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045979 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037217 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.045736 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035108 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.040693 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.037588 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.030288 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.034876 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.027453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198168
Printed all double excitations greater than 0.027007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8869 %
Double Excitation Contribution (+/-): 0.0000 % / 3.1131 %
||T1||/||T2|| : 5.5787
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 | | 0.712321 |
| 2 1 | 2 1 | 2 | | -0.604725 |
| 2 1 | 4 1 | 4 | | 0.255649 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.071345 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064757 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.053792 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.069251 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052244 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.044824 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.042101 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | -0.038893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196862
Printed all double excitations greater than 0.035288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9509 %
Double Excitation Contribution (+/-): 0.0000 % / 3.0491 %
||T1||/||T2|| : 5.6389
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 | | 0.290751 |
| 2 1 | 3 1 | 3 | | 0.929200 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.088148 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.071623 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.057799 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 49 | 0.067017 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.053460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196927
Printed all double excitations greater than 0.034923
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= 0.214522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104677 2.848410
2 0.214522 5.837440
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 -7.237210880096611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1765 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8235 %
||T1||/||T2|| : 7.3376
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 | | 0.662762 |
| 2 1 | 2 1 | 2 | | 0.648933 |
| 2 1 | 3 1 | 3 | | -0.238933 |
| 2 1 | 4 1 | 4 | | -0.233655 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049550 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045979 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037217 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.045736 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035108 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.040693 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.037588 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.030288 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.034876 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.027453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198168
Printed all double excitations greater than 0.027007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8869 %
Double Excitation Contribution (+/-): 0.0000 % / 3.1131 %
||T1||/||T2|| : 5.5787
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 | | 0.712321 |
| 2 1 | 2 1 | 2 | | -0.604725 |
| 2 1 | 4 1 | 4 | | 0.255649 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.071345 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064757 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.053792 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.069251 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052244 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.044824 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.042101 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | -0.038893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196862
Printed all double excitations greater than 0.035288
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.104677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104677 2.848410
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 -7.347055714588219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1765 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8235 %
||T1||/||T2|| : 7.3376
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 | | 0.662762 |
| 2 1 | 2 1 | 2 | | 0.648933 |
| 2 1 | 3 1 | 3 | | -0.238933 |
| 2 1 | 4 1 | 4 | | -0.233655 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049550 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045979 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037217 |
| 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.045736 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035108 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.040693 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.037588 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.030288 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.034876 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.027453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198168
Printed all double excitations greater than 0.027007
*******************************************************************************
--------------------------
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= 0.304268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1318832012 3.5887244578
2 0.2238187431 6.0904178132
3 0.3042678493 8.2795493505
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.319849649266174
@@ 3 2 -7.227914107282330
@@ 3 3 -7.147465001116304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8263 %
Double Excitation Contribution : 13.1737 %
||T1||/||T2|| : 2.5673
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 | | 0.734461 |
| 3 1 | 2 1 | 2 | | 0.548090 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.143547 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.124378 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.106999 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.118878 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.095870 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.114970 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092044 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.085551 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.077239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.186361
Printed all double excitations greater than 0.072591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9575 %
Double Excitation Contribution : 12.0425 %
||T1||/||T2|| : 2.7026
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 | | -0.570933 |
| 3 1 | 2 1 | 2 | | 0.708805 |
| 3 1 | 4 1 | 4 | | -0.219537 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101954 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.101878 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.075440 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.109356 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074643 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.131702 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.107397 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.100149 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.102460 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.090030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.187571
Printed all double excitations greater than 0.069405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8325 %
Double Excitation Contribution : 13.1675 %
||T1||/||T2|| : 2.5680
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 | | 0.917756 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.164055 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.159513 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.123688 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 49 | -0.173584 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.120341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.186368
Printed all double excitations greater than 0.072574
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= 0.304268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131883 3.588724
2 0.223819 6.090418
3 0.304268 8.279549
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 -7.147465001116304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8263 %
Double Excitation Contribution : 13.1737 %
||T1||/||T2|| : 2.5673
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 | | 0.734461 |
| 3 1 | 2 1 | 2 | | 0.548090 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.143547 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.124378 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.106999 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.118878 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.095870 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.114970 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092044 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.085551 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.077239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.186361
Printed all double excitations greater than 0.072591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9575 %
Double Excitation Contribution : 12.0425 %
||T1||/||T2|| : 2.7026
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 | | -0.570933 |
| 3 1 | 2 1 | 2 | | 0.708805 |
| 3 1 | 4 1 | 4 | | -0.219537 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101954 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.101878 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.075440 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.109356 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074643 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.131702 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.107397 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.100149 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.102460 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.090030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.187571
Printed all double excitations greater than 0.069405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8325 %
Double Excitation Contribution : 13.1675 %
||T1||/||T2|| : 2.5680
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 | | 0.917756 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.164055 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.159513 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.123688 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 49 | -0.173584 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.120341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.186368
Printed all double excitations greater than 0.072574
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= 0.223819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131883 3.588724
2 0.223819 6.090418
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 -7.227914107282332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8263 %
Double Excitation Contribution : 13.1737 %
||T1||/||T2|| : 2.5673
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 | | 0.734461 |
| 3 1 | 2 1 | 2 | | 0.548090 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.143547 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.124378 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.106999 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.118878 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.095870 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.114970 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092044 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.085551 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.077239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.186361
Printed all double excitations greater than 0.072591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9575 %
Double Excitation Contribution : 12.0425 %
||T1||/||T2|| : 2.7026
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 | | -0.570933 |
| 3 1 | 2 1 | 2 | | 0.708805 |
| 3 1 | 4 1 | 4 | | -0.219537 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101954 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.101878 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.075440 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.109356 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074643 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.131702 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.107397 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.100149 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.102460 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.090030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.187571
Printed all double excitations greater than 0.069405
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.131883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131883 3.588724
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 -7.319849649266173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8263 %
Double Excitation Contribution : 13.1737 %
||T1||/||T2|| : 2.5673
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 | | 0.734461 |
| 3 1 | 2 1 | 2 | | 0.548090 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.143547 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.124378 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.106999 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.118878 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.095870 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.114970 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092044 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.085551 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.077239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.186361
Printed all double excitations greater than 0.072591
*******************************************************************************
--------------------------
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= 0.289887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1046771358 2.8484097614
2 0.2145219703 5.8374397563
3 0.2898872619 7.8882336620
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.347055714588220
@@ 3 2 -7.237210880096612
@@ 3 3 -7.161845588501533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1765 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8235 %
||T1||/||T2|| : 7.3376
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 | | 0.662762 |
| 3 1 | 2 1 | 2 | | 0.648933 |
| 3 1 | 3 1 | 3 | | -0.238933 |
| 3 1 | 4 1 | 4 | | -0.233655 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049550 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045979 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037217 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.045736 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035108 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.040693 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.037588 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.030288 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.034876 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.027453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198168
Printed all double excitations greater than 0.027007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8869 %
Double Excitation Contribution (+/-): 0.0000 % / 3.1131 %
||T1||/||T2|| : 5.5787
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 | | 0.712321 |
| 3 1 | 2 1 | 2 | | -0.604725 |
| 3 1 | 4 1 | 4 | | 0.255649 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.071345 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064757 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.053792 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.069251 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052244 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.044824 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.042101 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | -0.038893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196862
Printed all double excitations greater than 0.035288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9509 %
Double Excitation Contribution (+/-): 0.0000 % / 3.0491 %
||T1||/||T2|| : 5.6389
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 | | 0.290751 |
| 3 1 | 3 1 | 3 | | 0.929200 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.088148 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.071623 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.057799 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 49 | 0.067017 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.053460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196927
Printed all double excitations greater than 0.034923
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= 0.289887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104677 2.848410
2 0.214522 5.837440
3 0.289887 7.888234
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 -7.161845588501532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1765 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8235 %
||T1||/||T2|| : 7.3376
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 | | 0.662762 |
| 3 1 | 2 1 | 2 | | 0.648933 |
| 3 1 | 3 1 | 3 | | -0.238933 |
| 3 1 | 4 1 | 4 | | -0.233655 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049550 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045979 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037217 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.045736 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035108 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.040693 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.037588 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.030288 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.034876 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.027453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198168
Printed all double excitations greater than 0.027007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8869 %
Double Excitation Contribution (+/-): 0.0000 % / 3.1131 %
||T1||/||T2|| : 5.5787
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 | | 0.712321 |
| 3 1 | 2 1 | 2 | | -0.604725 |
| 3 1 | 4 1 | 4 | | 0.255649 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.071345 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064757 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.053792 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.069251 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052244 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.044824 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.042101 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | -0.038893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196862
Printed all double excitations greater than 0.035288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9509 %
Double Excitation Contribution (+/-): 0.0000 % / 3.0491 %
||T1||/||T2|| : 5.6389
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 | | 0.290751 |
| 3 1 | 3 1 | 3 | | 0.929200 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.088148 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.071623 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.057799 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 49 | 0.067017 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.053460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196927
Printed all double excitations greater than 0.034923
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= 0.214522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104677 2.848410
2 0.214522 5.837440
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 -7.237210880096613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1765 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8235 %
||T1||/||T2|| : 7.3376
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 | | 0.662762 |
| 3 1 | 2 1 | 2 | | 0.648933 |
| 3 1 | 3 1 | 3 | | -0.238933 |
| 3 1 | 4 1 | 4 | | -0.233655 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049550 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045979 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037217 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.045736 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035108 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.040693 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.037588 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.030288 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.034876 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.027453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198168
Printed all double excitations greater than 0.027007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8869 %
Double Excitation Contribution (+/-): 0.0000 % / 3.1131 %
||T1||/||T2|| : 5.5787
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 | | 0.712321 |
| 3 1 | 2 1 | 2 | | -0.604725 |
| 3 1 | 4 1 | 4 | | 0.255649 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.071345 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064757 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.053792 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.069251 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052244 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.044824 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.042101 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | -0.038893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196862
Printed all double excitations greater than 0.035288
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.104677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104677 2.848410
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 -7.347055714588219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1765 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8235 %
||T1||/||T2|| : 7.3376
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 | | 0.662762 |
| 3 1 | 2 1 | 2 | | 0.648933 |
| 3 1 | 3 1 | 3 | | -0.238933 |
| 3 1 | 4 1 | 4 | | -0.233655 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049550 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045979 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037217 |
| 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.045736 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.035108 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.040693 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.037588 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.030288 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.034876 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.027453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198168
Printed all double excitations greater than 0.027007
*******************************************************************************
--------------------------
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= 0.546432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2954161488 8.0386823256
2 0.4097671455 11.1503312324
3 0.5464324935 14.8691845266
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.156316701678664
@@ 4 2 -7.041965704948567
@@ 4 3 -6.905300356888549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0590 %
Double Excitation Contribution : 14.9410 %
||T1||/||T2|| : 2.3860
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 | | 0.917117 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.092992 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.156828 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.143934 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.119202 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 126 | -0.144407 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.110933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.184455
Printed all double excitations greater than 0.077307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4591 %
Double Excitation Contribution : 96.5409 %
||T1||/||T2|| : 0.1893
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 | | -0.151285 |
| 4 1 | 2 1 | 2 | | -0.061515 |
| 4 1 | 3 1 | 3 | | 0.088490 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.290467 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.367817 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.197943 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.367817 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.419626 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.201966 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.201966 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | 34 | 0.197943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8518
Printed all single excitations greater than 0.037197
Printed all double excitations greater than 0.196510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4480 %
Double Excitation Contribution : 98.5520 %
||T1||/||T2|| : 0.1212
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 | | 0.029982 |
| 4 1 | 2 1 | 2 | | 0.077739 |
| 4 1 | 3 1 | 3 | | -0.086571 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.473428 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.226344 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.226357 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.491968 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | -0.263451 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | -0.263450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8496
Printed all single excitations greater than 0.024066
Printed all double excitations greater than 0.198547
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= 0.546432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295416 8.038682
2 0.409767 11.150331
3 0.546432 14.869185
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 -6.905300356888549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0590 %
Double Excitation Contribution : 14.9410 %
||T1||/||T2|| : 2.3860
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 | | 0.917117 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.092992 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.156828 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.143934 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.119202 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 126 | -0.144407 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.110933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.184455
Printed all double excitations greater than 0.077307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4591 %
Double Excitation Contribution : 96.5409 %
||T1||/||T2|| : 0.1893
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 | | -0.151285 |
| 4 1 | 2 1 | 2 | | -0.061515 |
| 4 1 | 3 1 | 3 | | 0.088490 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.290467 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.367817 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.197943 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.367817 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.419626 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.201966 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.201966 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | 34 | 0.197943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8518
Printed all single excitations greater than 0.037197
Printed all double excitations greater than 0.196510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4480 %
Double Excitation Contribution : 98.5520 %
||T1||/||T2|| : 0.1212
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 | | 0.029982 |
| 4 1 | 2 1 | 2 | | 0.077739 |
| 4 1 | 3 1 | 3 | | -0.086571 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.473428 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.226344 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.226357 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.491968 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | -0.263451 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | -0.263450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8496
Printed all single excitations greater than 0.024066
Printed all double excitations greater than 0.198547
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= 0.409767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295416 8.038682
2 0.409767 11.150331
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 -7.041965704948568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0590 %
Double Excitation Contribution : 14.9410 %
||T1||/||T2|| : 2.3860
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 | | 0.917117 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.092992 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.156828 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.143934 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.119202 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 126 | -0.144407 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.110933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.184455
Printed all double excitations greater than 0.077307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4591 %
Double Excitation Contribution : 96.5409 %
||T1||/||T2|| : 0.1893
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 | | -0.151285 |
| 4 1 | 2 1 | 2 | | -0.061515 |
| 4 1 | 3 1 | 3 | | 0.088490 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.290467 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.367817 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.197943 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.367817 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.419626 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.201966 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.201966 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | 34 | 0.197943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8518
Printed all single excitations greater than 0.037197
Printed all double excitations greater than 0.196510
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295416 8.038682
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 -7.156316701678664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0590 %
Double Excitation Contribution : 14.9410 %
||T1||/||T2|| : 2.3860
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 | | 0.917117 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.092992 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.156828 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.143934 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.119202 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 126 | -0.144407 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.110933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.184455
Printed all double excitations greater than 0.077307
*******************************************************************************
--------------------------
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= 0.528245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2978239148 8.1042009728
2 0.3961637267 10.7801633773
3 0.5282452934 14.3742856365
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.153908935622314
@@ 4 2 -7.055569123731448
@@ 4 3 -6.923487557006713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8460 %
Double Excitation Contribution (+/-): 0.0000 % / 3.1540 %
||T1||/||T2|| : 5.5413
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 | | 0.979158 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.086480 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.078228 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.064622 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 126 | 0.078191 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.061223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.196821
Printed all double excitations greater than 0.035519
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7802 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 | -0.291113 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.375948 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.203177 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.375948 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.446581 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.221820 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | 0.208111 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.221820 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.203177 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | 0.208111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9135
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 : 14.3743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3793 %
Double Excitation Contribution (+/-): 0.0000 % / 99.6207 %
||T1||/||T2|| : 0.0617
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 | | -0.024891 |
| 4 1 | 2 1 | 2 | | 0.048977 |
| 4 1 | 3 1 | 3 | | -0.027697 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.512226 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.218559 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.375090 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.512226 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.218559 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.375090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.012318
Printed all double excitations greater than 0.199620
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= 0.528245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297824 8.104201
2 0.396164 10.780163
3 0.528245 14.374286
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 -6.923487557006713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8460 %
Double Excitation Contribution (+/-): 0.0000 % / 3.1540 %
||T1||/||T2|| : 5.5413
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 | | 0.979158 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.086480 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.078228 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.064622 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 126 | 0.078191 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.061223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.196821
Printed all double excitations greater than 0.035519
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7802 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 | -0.291113 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.375948 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.203177 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.375948 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.446581 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.221820 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | 0.208111 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.221820 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.203177 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | 0.208111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9135
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 : 14.3743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3793 %
Double Excitation Contribution (+/-): 0.0000 % / 99.6207 %
||T1||/||T2|| : 0.0617
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 | | -0.024891 |
| 4 1 | 2 1 | 2 | | 0.048977 |
| 4 1 | 3 1 | 3 | | -0.027697 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.512226 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.218559 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.375090 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.512226 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.218559 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.375090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.012318
Printed all double excitations greater than 0.199620
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= 0.396164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297824 8.104201
2 0.396164 10.780163
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 -7.055569123731448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8460 %
Double Excitation Contribution (+/-): 0.0000 % / 3.1540 %
||T1||/||T2|| : 5.5413
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 | | 0.979158 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.086480 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.078228 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.064622 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 126 | 0.078191 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.061223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.196821
Printed all double excitations greater than 0.035519
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7802 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 | -0.291113 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.375948 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.203177 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.375948 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.446581 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.221820 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | 0.208111 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.221820 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.203177 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | 0.208111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9135
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= 0.297824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297824 8.104201
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 -7.153908935622314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8460 %
Double Excitation Contribution (+/-): 0.0000 % / 3.1540 %
||T1||/||T2|| : 5.5413
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 | | 0.979158 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.086480 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.078228 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.064622 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 126 | 0.078191 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.061223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.196821
Printed all double excitations greater than 0.035519
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.4113360071
Total MP2 energy: -7.4404346389
Total CC2 energy: -7.4405096073
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0875067 | 2.38118 | 19205.493 | 97.09 |
| ^1A1 | 2 | 0.2140120 | 5.82356 | 46970.198 | 96.03 |
| ^1A1 | 3 | 0.2196834 | 5.97789 | 48214.926 | 95.06 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0618331 | 1.68257 | 13570.807 | 99.63 |
| ^3A1 | 2 | 0.1878413 | 5.11142 | 41226.400 | 99.19 |
| ^3A1 | 3 | 0.2190919 | 5.96179 | 48085.111 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1418904 | 3.86103 | 31141.340 | 95.50 |
| ^1B1 | 2 | 0.2303861 | 6.26912 | 50563.901 | 95.26 |
| ^1B1 | 3 | 0.3155867 | 8.58755 | 69263.270 | 95.71 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1057776 | 2.87835 | 23215.492 | 99.59 |
| ^3B1 | 2 | 0.2203699 | 5.99657 | 48365.597 | 98.83 |
| ^3B1 | 3 | 0.2978268 | 8.10428 | 65365.429 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1418904 | 3.86103 | 31141.340 | 95.50 |
| ^1B2 | 2 | 0.2303861 | 6.26912 | 50563.901 | 95.26 |
| ^1B2 | 3 | 0.3155867 | 8.58755 | 69263.270 | 95.71 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1057776 | 2.87835 | 23215.492 | 99.59 |
| ^3B2 | 2 | 0.2203699 | 5.99657 | 48365.597 | 98.83 |
| ^3B2 | 3 | 0.2978268 | 8.10428 | 65365.429 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3071879 | 8.35901 | 67419.958 | 94.89 |
| ^1A2 | 2 | 0.6345552 | 17.26712 | 139268.764 | 0.13 |
| ^1A2 | 3 | 0.7107273 | 19.33987 | 155986.604 | 36.76 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3074822 | 8.36702 | 67484.545 | 99.20 |
| ^3A2 | 2 | 0.6341386 | 17.25579 | 139177.324 | 0.00 |
| ^3A2 | 3 | 0.7159436 | 19.48182 | 157131.460 | 49.53 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.3530029411
2 ^1A1 -7.2264976370
3 ^1A1 -7.2208262388
1 ^3A1 -7.3786764610
2 ^3A1 -7.2526683057
3 ^3A1 -7.2214177207
1 ^1B1 -7.2986192196
2 ^1B1 -7.2101235188
3 ^1B1 -7.1249229237
1 ^3B1 -7.3347320419
2 ^3B1 -7.2201397303
3 ^3B1 -7.1426827977
1 ^1B2 -7.2986192196
2 ^1B2 -7.2101235188
3 ^1B2 -7.1249229237
1 ^3B2 -7.3347320419
2 ^3B2 -7.2201397303
3 ^3B2 -7.1426827977
1 ^1A2 -7.1333216743
2 ^1A2 -6.8059544241
3 ^1A2 -6.7297823359
1 ^3A2 -7.1330273941
2 ^3A2 -6.8063710545
3 ^3A2 -6.7245659904
Total SCF energy: -7.4113360071
Total RSTAR energy: -7.4405096073
Total CCSD energy: -7.4517328482
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0801960 | 2.18224 | 17600.984 | 89.47 |
| ^1A1 | 2 | 0.2053186 | 5.58700 | 45062.214 | 88.13 |
| ^1A1 | 3 | 0.2133070 | 5.80438 | 46815.483 | 89.09 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0635726 | 1.72990 | 13952.581 | 98.94 |
| ^3A1 | 2 | 0.1834852 | 4.99289 | 40270.343 | 97.35 |
| ^3A1 | 3 | 0.2126223 | 5.78575 | 46665.190 | 96.88 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1318832 | 3.58872 | 28945.016 | 86.83 |
| ^1B1 | 2 | 0.2238187 | 6.09042 | 49122.535 | 87.96 |
| ^1B1 | 3 | 0.3042678 | 8.27955 | 66779.073 | 86.83 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1046771 | 2.84841 | 22973.975 | 98.18 |
| ^3B1 | 2 | 0.2145220 | 5.83744 | 47082.129 | 96.89 |
| ^3B1 | 3 | 0.2898873 | 7.88823 | 63622.899 | 96.95 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1318832 | 3.58872 | 28945.016 | 86.83 |
| ^1B2 | 2 | 0.2238187 | 6.09042 | 49122.535 | 87.96 |
| ^1B2 | 3 | 0.3042678 | 8.27955 | 66779.073 | 86.83 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1046771 | 2.84841 | 22973.975 | 98.18 |
| ^3B2 | 2 | 0.2145220 | 5.83744 | 47082.129 | 96.89 |
| ^3B2 | 3 | 0.2898873 | 7.88823 | 63622.899 | 96.95 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2954161 | 8.03868 | 64836.349 | 85.06 |
| ^1A2 | 2 | 0.4097671 | 11.15033 | 89933.492 | 3.46 |
| ^1A2 | 3 | 0.5464325 | 14.86918 | 119928.068 | 1.45 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2978239 | 8.10420 | 65364.793 | 96.85 |
| ^3A2 | 2 | 0.3961637 | 10.78016 | 86947.887 | 0.00 |
| ^3A2 | 3 | 0.5282453 | 14.37429 | 115936.439 | 0.38 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.3715368629
2 ^1A1 -7.2464142932
3 ^1A1 -7.2384258116
1 ^3A1 -7.3881602097
2 ^3A1 -7.2682476636
3 ^3A1 -7.2391105944
1 ^1B1 -7.3198496488
2 ^1B1 -7.2279141069
3 ^1B1 -7.1474650007
1 ^3B1 -7.3470557149
2 ^3B1 -7.2372108808
3 ^3B1 -7.1618455890
1 ^1B2 -7.3198496488
2 ^1B2 -7.2279141069
3 ^1B2 -7.1474650007
1 ^3B2 -7.3470557149
2 ^3B2 -7.2372108808
3 ^3B2 -7.1618455890
1 ^1A2 -7.1563167013
2 ^1A2 -7.0419657049
3 ^1A2 -6.9053003569
1 ^3A2 -7.1539089361
2 ^3A2 -7.0555691237
3 ^3A2 -6.9234875570
Total SCF energy: -7.4113360071
Total RSTAR energy: -7.4517328482
Total CC3 energy: -7.4517328504
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0801960 | 2.18224 | 17600.985 | 89.47 |
| ^1A1 | 2 | 0.2053186 | 5.58700 | 45062.214 | 88.13 |
| ^1A1 | 3 | 0.2133070 | 5.80438 | 46815.483 | 89.09 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0635726 | 1.72990 | 13952.582 | 98.94 |
| ^3A1 | 2 | 0.1834852 | 4.99289 | 40270.343 | 97.35 |
| ^3A1 | 3 | 0.2126223 | 5.78575 | 46665.191 | 96.88 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1318832 | 3.58872 | 28945.017 | 86.83 |
| ^1B1 | 2 | 0.2238187 | 6.09042 | 49122.536 | 87.96 |
| ^1B1 | 3 | 0.3042678 | 8.27955 | 66779.073 | 86.83 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1046771 | 2.84841 | 22973.976 | 98.18 |
| ^3B1 | 2 | 0.2145220 | 5.83744 | 47082.130 | 96.89 |
| ^3B1 | 3 | 0.2898873 | 7.88823 | 63622.899 | 96.95 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1318832 | 3.58872 | 28945.017 | 86.83 |
| ^1B2 | 2 | 0.2238187 | 6.09042 | 49122.536 | 87.96 |
| ^1B2 | 3 | 0.3042678 | 8.27955 | 66779.073 | 86.83 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1046771 | 2.84841 | 22973.976 | 98.18 |
| ^3B2 | 2 | 0.2145220 | 5.83744 | 47082.130 | 96.89 |
| ^3B2 | 3 | 0.2898873 | 7.88823 | 63622.899 | 96.95 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2954161 | 8.03868 | 64836.350 | 85.06 |
| ^1A2 | 2 | 0.4097671 | 11.15033 | 89933.492 | 3.46 |
| ^1A2 | 3 | 0.5464325 | 14.86918 | 119928.069 | 1.45 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2978239 | 8.10420 | 65364.793 | 96.85 |
| ^3A2 | 2 | 0.3961637 | 10.78016 | 86947.887 | 0.00 |
| ^3A2 | 3 | 0.5282453 | 14.37429 | 115936.440 | 0.38 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.3715368628
2 ^1A1 -7.2464142931
3 ^1A1 -7.2384258118
1 ^3A1 -7.3881602097
2 ^3A1 -7.2682476635
3 ^3A1 -7.2391105940
1 ^1B1 -7.3198496493
2 ^1B1 -7.2279141073
3 ^1B1 -7.1474650011
1 ^3B1 -7.3470557146
2 ^3B1 -7.2372108801
3 ^3B1 -7.1618455885
1 ^1B2 -7.3198496493
2 ^1B2 -7.2279141073
3 ^1B2 -7.1474650011
1 ^3B2 -7.3470557146
2 ^3B2 -7.2372108801
3 ^3B2 -7.1618455885
1 ^1A2 -7.1563167017
2 ^1A2 -7.0419657049
3 ^1A2 -6.9053003569
1 ^3A2 -7.1539089356
2 ^3A2 -7.0555691237
3 ^3A2 -6.9234875570
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 286.090 45.596
Date and time (Linux) : Wed Oct 9 17:25:33 2019
Host name : nazare062.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 minutes 47 seconds
Total wall time used in DALTON: 45.72 seconds
Date and time (Linux) : Wed Oct 9 17:25:33 2019
Host name : nazare062.cluster
Reference in New Issue Copy Permalink