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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 17:25:34 2019
Host name : nazare078.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 1.700
*******************************************************************
*********** 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 -0.21352677 Isotope 1
1 : 0.00000000 0.00000000 1.48647323 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 -0.2135267696
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.4864732304
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 : 0.899601 0.000000
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.899601
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.713171 0.000000 1.000000 0.000000
IC 0.713171 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 708636.94 MHz ( 23.637584 cm-1)
@ Nuclear repulsion energy : 1.764705882353 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 0.84589292 2.15004521 7.17177885
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 190386 ( 23.4% )
HERMIT - Megabytes written: 2.185
Time used in TWOINT is 0.30 seconds
Total CPU time used in HERMIT: 0.31 seconds
Total wall time used in HERMIT: 0.06 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 4 1 1 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-2.536302 -0.541237 -0.158663 -0.067799
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:25:34 2019
Host name : nazare078.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 50 | 24 11 11 4
@ Number of basis functions 50 | 24 11 11 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -7.78868084418 8.88D-01 -7.79D+00 2 0 0 0
Virial theorem: -V/T = 1.890449
@ MULPOP Li 0.53; H -0.53;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.82356447283 1.75D-01 -3.49D-02 2 0 0 0
Virial theorem: -V/T = 1.921076
@ MULPOP Li -0.02; H 0.02;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.82799748157 5.05D-02 -4.43D-03 2 0 0 0
Virial theorem: -V/T = 1.924714
@ MULPOP Li -0.15; H 0.15;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.82892427957 1.62D-02 -9.27D-04 2 0 0 0
Virial theorem: -V/T = 1.925755
@ MULPOP Li -0.16; H 0.16;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.82908378224 3.38D-03 -1.60D-04 2 0 0 0
Virial theorem: -V/T = 1.926061
@ MULPOP Li -0.15; H 0.15;
-----------------------------------------------------------------------------
@ 6 -7.82909202456 4.80D-04 -8.24D-06 2 0 0 0
Virial theorem: -V/T = 1.926117
@ MULPOP Li -0.15; H 0.15;
-----------------------------------------------------------------------------
@ 7 -7.82909215512 3.68D-05 -1.31D-07 2 0 0 0
Virial theorem: -V/T = 1.926129
@ MULPOP Li -0.15; H 0.15;
-----------------------------------------------------------------------------
@ 8 -7.82909215553 3.01D-06 -4.14D-10 2 0 0 0
Virial theorem: -V/T = 1.926129
@ MULPOP Li -0.15; H 0.15;
-----------------------------------------------------------------------------
@ 9 -7.82909215554 5.58D-07 -2.70D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.829092155536 5.58D-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 -2.44577454 -0.31870386 0.00678897 0.06421298 0.10864752
0.20995083 0.23611363 0.24758705 0.38521171 0.54826297
0.64654085 0.73653363 0.77203170 0.78780398 1.06657163
1.33517776 1.62704821 2.00189059 2.71498419 3.75850955
4.54532912 4.79015315
2 B1 0.03728830 0.12824506 0.23758324 0.37571528 0.71713204
0.73791641 0.76880149 0.94925671 1.68722755 3.77087814
4.68257699
3 B2 0.03728830 0.12824506 0.23758324 0.37571528 0.71713204
0.73791641 0.76880149 0.94925671 1.68722755 3.77087814
4.68257699
4 A2 0.23611363 0.73653363 0.78780398 3.75850955
E(LUMO) : 0.00678897 au (symmetry 1)
- E(HOMO) : -0.31870386 au (symmetry 1)
------------------------------------------
gap : 0.32549283 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.174 0.021
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.829092155536
@ Nuclear repulsion: 1.764705882353
@ Electronic energy: -9.593798037889
@ Final gradient norm: 0.000000558072
Date and time (Linux) : Wed Oct 9 17:25:34 2019
Host name : nazare078.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.9900 0.0045 -0.0328 -0.0033 0.0790 -0.0688 0.0000
2 Li :s -0.0137 1.2945 0.0502 -0.0499 1.0363 -0.4992 0.0000
3 Li :s -0.0245 -0.2039 -0.1531 -2.3044 0.7049 0.7204 0.0000
4 Li :s 0.0063 -0.5852 1.1894 1.0363 -2.9498 0.8396 -0.0000
5 Li :pz -0.0811 1.3705 -0.3055 -0.6348 -1.1818 0.2328 0.0000
6 Li :pz 0.0415 -0.5915 0.1412 -1.3022 -0.1632 -0.4574 -0.0000
7 Li :pz 0.0315 -0.5292 -0.4331 1.6841 0.8964 0.2647 -0.0000
8 Li :dxx 0.0048 -0.0239 0.0200 -0.0238 0.0039 0.2174 0.1260
9 Li :dyy 0.0048 -0.0239 0.0200 -0.0238 0.0039 0.2174 -0.1260
10 Li :dzz 0.0022 0.0277 0.0178 0.0092 -0.0784 -0.0133 -0.0000
11 Li :dxx 0.0029 -0.0338 -0.0952 0.0829 0.3155 -0.4455 -0.5846
12 Li :dyy 0.0029 -0.0338 -0.0952 0.0829 0.3155 -0.4455 0.5846
13 Li :dzz 0.0038 -0.0173 -0.0228 -0.2934 0.4692 0.7040 -0.0000
14 Li :fxxz 0.0022 -0.0094 0.0012 -0.0203 0.0342 0.1369 0.0244
15 Li :fyyz 0.0022 -0.0094 0.0012 -0.0203 0.0342 0.1369 -0.0244
16 Li :fzzz 0.0015 0.0026 0.0034 -0.0395 0.0273 0.1287 -0.0000
17 H :s 0.0866 0.9098 -0.1245 -0.0732 -0.0904 0.2879 0.0000
18 H :s -0.0192 -0.2511 -0.0003 -0.2974 0.3833 0.2664 -0.0000
19 H :s -0.0352 -0.2666 -0.2189 2.4075 -0.0430 -2.1727 0.0000
21 H :pz -0.0032 -0.0195 0.0110 0.0344 -0.0986 -0.1603 0.0000
22 H :dxx -0.0010 0.0048 0.0009 0.0100 -0.0075 0.0083 -0.0044
23 H :dyy -0.0010 0.0048 0.0009 0.0100 -0.0075 0.0083 0.0044
24 H :dzz 0.0007 0.0090 -0.0019 0.0096 0.0012 0.0156 0.0000
Orbital 8 9 10 11 12
1 Li :s -0.0693 0.1609 0.1981 -0.0528 -0.0000
2 Li :s -0.4640 -0.3444 0.7259 -0.1152 -0.0000
3 Li :s 8.6720 -0.0825 -13.9923 -3.8611 -0.0000
4 Li :s -0.4637 -1.9810 -0.3325 0.4162 0.0000
5 Li :pz -0.0415 -0.8229 -4.8145 -2.9626 -0.0000
6 Li :pz 4.5265 0.1214 -1.3694 -0.1097 0.0000
7 Li :pz -1.0846 0.4611 2.2931 1.4952 0.0000
8 Li :dxx 0.1409 0.0024 -0.3935 0.5819 -0.6116
9 Li :dyy 0.1409 0.0024 -0.3935 0.5819 0.6116
10 Li :dzz -0.0239 -0.3263 0.0180 -0.3463 -0.0000
11 Li :dxx -0.4435 0.7641 0.8704 -0.1142 0.3919
12 Li :dyy -0.4435 0.7641 0.8704 -0.1142 -0.3919
13 Li :dzz 1.0774 1.0451 -1.1054 0.2486 -0.0000
14 Li :fxxz 0.1342 0.1423 -0.5350 0.0818 0.2736
15 Li :fyyz 0.1342 0.1423 -0.5350 0.0818 -0.2736
16 Li :fzzz 0.1678 0.1133 -0.4603 0.1928 -0.0000
17 H :s -0.7532 -0.4191 0.3714 -0.1158 0.0000
18 H :s 1.3089 1.1794 -2.1753 -0.3626 0.0000
19 H :s -9.6521 -0.8865 17.1069 3.3265 0.0000
20 H :pz 0.0099 0.0116 0.0047 0.0236 -0.0000
21 H :pz -0.0735 -0.2395 0.1923 -0.3884 -0.0000
22 H :dxx -0.0356 -0.0241 0.0436 0.0436 -0.0028
23 H :dyy -0.0356 -0.0241 0.0436 0.0436 0.0028
24 H :dzz -0.0431 -0.0057 0.0605 0.0628 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.3811 -0.3697 -0.1634 -3.5408 -2.0054 0.8625 0.0000
2 Li :px -0.5165 -1.5739 0.2746 4.0185 1.1487 -0.4412 -0.0000
3 Li :px 1.0103 1.2635 -0.0082 0.5991 0.7441 -0.3350 -0.0000
4 Li :dxz 0.0307 -0.0317 -0.3973 0.0986 -1.7259 -0.3029 -0.0000
5 Li :dxz -0.0938 0.1944 1.1896 0.0112 0.9014 0.3501 0.0000
6 Li :fxxx 0.0156 0.0594 0.0222 -0.1968 0.0998 -0.1704 -0.2041
7 Li :fxyy 0.0156 0.0594 0.0222 -0.1968 0.0998 -0.1704 0.6124
8 Li :fxzz 0.0217 0.0494 -0.0857 -0.2019 -0.3356 0.6540 0.0000
9 H :px 0.0033 -0.0041 -0.0079 -0.0112 -0.0642 0.0308 0.0000
10 H :px -0.0105 0.0062 0.1975 -0.0306 0.5718 -0.3789 -0.0000
11 H :dxz -0.0002 -0.0026 -0.0119 0.0089 -0.0155 -0.0044 0.0000
Orbital 8 9 10
1 Li :px -5.3480 8.7121 2.7331
2 Li :px 1.3005 -4.7272 -1.1305
3 Li :px 2.4790 -3.2983 -1.1322
4 Li :dxz 0.1681 1.8964 0.1314
5 Li :dxz -0.0373 -0.4676 -0.1268
6 Li :fxxx 0.4226 -0.2038 -0.1129
7 Li :fxyy 0.4226 -0.2038 -0.1129
8 Li :fxzz 0.4648 0.4306 -0.1968
9 H :px 0.0162 0.1300 -0.4310
10 H :px -0.1914 -2.8204 0.1126
11 H :dxz -0.0166 0.0423 1.0266
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.3811 -0.3697 -0.1634 -3.5408 -2.0054 0.8625 0.0000
2 Li :py -0.5165 -1.5739 0.2746 4.0185 1.1487 -0.4412 -0.0000
3 Li :py 1.0103 1.2635 -0.0082 0.5991 0.7441 -0.3350 0.0000
4 Li :dyz 0.0307 -0.0317 -0.3973 0.0986 -1.7259 -0.3029 -0.0000
5 Li :dyz -0.0938 0.1944 1.1896 0.0112 0.9014 0.3501 0.0000
6 Li :fxxy 0.0156 0.0594 0.0222 -0.1968 0.0998 -0.1704 0.6124
7 Li :fyyy 0.0156 0.0594 0.0222 -0.1968 0.0998 -0.1704 -0.2041
8 Li :fyzz 0.0217 0.0494 -0.0857 -0.2019 -0.3356 0.6540 0.0000
9 H :py 0.0033 -0.0041 -0.0079 -0.0112 -0.0642 0.0308 0.0000
10 H :py -0.0105 0.0062 0.1975 -0.0306 0.5718 -0.3789 -0.0000
11 H :dyz -0.0002 -0.0026 -0.0119 0.0089 -0.0155 -0.0044 0.0000
Orbital 8 9 10
1 Li :py -5.3480 8.7121 2.7331
2 Li :py 1.3005 -4.7272 -1.1305
3 Li :py 2.4790 -3.2983 -1.1322
4 Li :dyz 0.1681 1.8964 0.1314
5 Li :dyz -0.0373 -0.4676 -0.1268
6 Li :fxxy 0.4226 -0.2038 -0.1129
7 Li :fyyy 0.4226 -0.2038 -0.1129
8 Li :fyzz 0.4648 0.4306 -0.1968
9 H :py 0.0162 0.1300 -0.4310
10 H :py -0.1914 -2.8204 0.1126
11 H :dyz -0.0166 0.0423 1.0266
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2521 -1.2233 -0.7949 -0.2991
2 Li :dxy 1.1692 0.7839 0.4511 0.1335
3 Li :fxyz -0.0488 0.5472 -0.8438 -0.2216
4 H :dxy 0.0089 -0.0056 0.0325 1.0560
Total CPU time used in SIRIUS : 0.24 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 17:25:34 2019
Host name : nazare078.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4458
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 : -7.8584309321530501
Iter. 1: Coupled cluster CC2 energy : -7.8584292204147692
Iter. 2: Coupled cluster CC2 energy : -7.8584870000000508
Iter. 3: Coupled cluster CC2 energy : -7.8584890708023174
Iter. 4: Coupled cluster CC2 energy : -7.8584880947086599
Iter. 5: Coupled cluster CC2 energy : -7.8584885215000746
Iter. 6: Coupled cluster CC2 energy : -7.8584885210133253
CC2 energy converged to within 0.10D-07 is -7.858488521013
Final 2-norm of the CC vector function: 3.64963156D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8290921555
Total MP2 energy: -7.8584309322
Total CC2 energy: -7.8584885210
+--------------------------------------------+
! 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 0.1463603465 3.9826676225
2 0.2461853606 6.6990444341
3 0.2666849702 7.2568671859
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.712128174482961
@@ 1 2 -7.612303160414713
@@ 1 3 -7.591803550857992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6057 %
Double Excitation Contribution : 3.3943 %
||T1||/||T2|| : 5.3349
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 | | 0.874961 |
| 1 1 | 2 1 | 2 | | 0.211669 |
| 1 1 | 3 1 | 3 | | 0.362551 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067949 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.088847 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.069865 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.067321 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.057535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196576
Printed all double excitations greater than 0.036847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0065 %
Double Excitation Contribution : 3.9935 %
||T1||/||T2|| : 4.9031
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 | | 0.909573 |
| 1 1 | 3 1 | 3 | | -0.315271 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.055250 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.094621 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.047439 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.058701 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.100130 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.041174 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.056622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.195966
Printed all double excitations greater than 0.039967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9042 %
Double Excitation Contribution : 4.0958 %
||T1||/||T2|| : 4.8389
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 | | -0.425686 |
| 1 1 | 2 1 | 2 | | 0.233460 |
| 1 1 | 3 1 | 3 | | 0.825000 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.047619 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.076060 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.048124 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.076797 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.064772 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.073556 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.058897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.195861
Printed all double excitations greater than 0.040476
--------------------------
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 0.1267065350 3.4478602070
2 0.2221034954 6.0437435464
3 0.2663548128 7.2478831462
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.731781985968317
@@ 1 2 -7.636385025660894
@@ 1 3 -7.592133708254061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5260 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4740 %
||T1||/||T2|| : 14.4909
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 | | 0.825860 |
| 1 1 | 2 1 | 2 | | 0.360754 |
| 1 1 | 3 1 | 3 | | 0.299698 |
| 1 1 | 4 1 | 4 | | -0.203547 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023850 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026739 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028904 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.015082 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.028040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199525
Printed all double excitations greater than 0.013769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2674 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7326 %
||T1||/||T2|| : 11.6408
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 | | -0.309171 |
| 1 1 | 2 1 | 2 | | 0.783068 |
| 1 1 | 3 1 | 3 | | -0.369521 |
| 1 1 | 6 1 | 6 | | 0.327787 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045920 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.017614 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.021393 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.022642 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.030016 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.025982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199266
Printed all double excitations greater than 0.017118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9662 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0338 %
||T1||/||T2|| : 9.7841
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 | | -0.444861 |
| 1 1 | 3 1 | 3 | | 0.839198 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038992 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.028643 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.024477 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.029826 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.039873 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032171 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.035863 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.028914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.198963
Printed all double excitations greater than 0.020335
*******************************************************************************
--------------------------
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 0.1867874809 5.0827459094
2 0.2733585004 7.4384631805
3 0.3527477283 9.5987539628
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.671701040077286
@@ 2 2 -7.585130020648372
@@ 2 3 -7.505740792755093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6814 %
Double Excitation Contribution : 4.3186 %
||T1||/||T2|| : 4.7070
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 | | 0.795458 |
| 2 1 | 2 1 | 2 | | -0.541838 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.072049 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.081495 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068641 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.073523 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.057167 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.047106 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.044220 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.195634
Printed all double excitations greater than 0.041562
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6620 %
Double Excitation Contribution : 4.3380 %
||T1||/||T2|| : 4.6960
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 | | 0.560531 |
| 2 1 | 2 1 | 2 | | 0.768854 |
| 2 1 | 4 1 | 4 | | 0.215190 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.054958 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.074113 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.042480 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.065879 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.060154 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.067036 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.063966 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.065506 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.058156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.195614
Printed all double excitations greater than 0.041656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0455 %
Double Excitation Contribution : 3.9545 %
||T1||/||T2|| : 4.9282
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 | | 0.966199 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.060713 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.085035 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.064780 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.098968 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.045476 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.065207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196006
Printed all double excitations greater than 0.039772
*******************************************************************************
--------------------------
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 0.1615156619 4.3950647310
2 0.2624992910 7.1429690630
3 0.3360094477 9.1432821798
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.696972859146286
@@ 2 2 -7.595989229985020
@@ 2 3 -7.522479073302293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4941 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5059 %
||T1||/||T2|| : 14.0241
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 | | 0.682918 |
| 2 1 | 2 1 | 2 | | -0.633428 |
| 2 1 | 3 1 | 3 | | 0.263927 |
| 2 1 | 4 1 | 4 | | -0.217294 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.020442 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.026922 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020925 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.027471 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.021351 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.016176 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.017325 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.016308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199493
Printed all double excitations greater than 0.014225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9538 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0462 %
||T1||/||T2|| : 9.7253
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 | | 0.715968 |
| 2 1 | 2 1 | 2 | | 0.613705 |
| 2 1 | 4 1 | 4 | | 0.240012 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033527 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042104 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031643 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.041568 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027946 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.022283 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.027735 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.024273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198951
Printed all double excitations greater than 0.020457
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2302 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7698 %
||T1||/||T2|| : 11.3533
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 | | 0.342262 |
| 2 1 | 3 1 | 3 | | 0.922384 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.019686 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.020414 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.032213 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.035600 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029528 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.032566 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.028633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199229
Printed all double excitations greater than 0.017548
*******************************************************************************
--------------------------
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 0.1867874809 5.0827459094
2 0.2733585004 7.4384631805
3 0.3527477283 9.5987539628
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.671701040077286
@@ 3 2 -7.585130020648370
@@ 3 3 -7.505740792755095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6814 %
Double Excitation Contribution : 4.3186 %
||T1||/||T2|| : 4.7070
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 | | 0.795458 |
| 3 1 | 2 1 | 2 | | -0.541838 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.072049 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.081495 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068641 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.073523 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.057167 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.047106 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.044220 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.195634
Printed all double excitations greater than 0.041562
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6620 %
Double Excitation Contribution : 4.3380 %
||T1||/||T2|| : 4.6960
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 | | 0.560531 |
| 3 1 | 2 1 | 2 | | 0.768854 |
| 3 1 | 4 1 | 4 | | 0.215190 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.054958 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.074113 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.042480 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.065879 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.060154 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.067036 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.063966 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.065506 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.058156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.195614
Printed all double excitations greater than 0.041656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0455 %
Double Excitation Contribution : 3.9545 %
||T1||/||T2|| : 4.9282
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 | | 0.966199 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.060713 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.085035 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.064780 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.098968 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.045476 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.065207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196006
Printed all double excitations greater than 0.039772
*******************************************************************************
--------------------------
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 0.1615156619 4.3950647310
2 0.2624992910 7.1429690630
3 0.3360094477 9.1432821798
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.696972859146286
@@ 3 2 -7.595989229985019
@@ 3 3 -7.522479073302294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4941 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5059 %
||T1||/||T2|| : 14.0241
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 | | 0.682918 |
| 3 1 | 2 1 | 2 | | -0.633428 |
| 3 1 | 3 1 | 3 | | 0.263927 |
| 3 1 | 4 1 | 4 | | -0.217294 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.020442 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.026922 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020925 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.027471 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.021351 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.016176 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.017325 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.016308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199493
Printed all double excitations greater than 0.014225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9538 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0462 %
||T1||/||T2|| : 9.7253
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 | | 0.715968 |
| 3 1 | 2 1 | 2 | | 0.613705 |
| 3 1 | 4 1 | 4 | | 0.240012 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033527 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042104 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031643 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.041568 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027946 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.022283 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.027735 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.024273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198951
Printed all double excitations greater than 0.020457
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2302 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7698 %
||T1||/||T2|| : 11.3533
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 | | 0.342262 |
| 3 1 | 3 1 | 3 | | 0.922384 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.019686 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.020414 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.032213 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.035600 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029528 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.032566 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.028633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199229
Printed all double excitations greater than 0.017548
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3471802303 9.4472546367
2 0.7121719094 19.3791834506
3 0.7788922814 21.1947371267
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.511308290716180
@@ 4 2 -7.146316611600403
@@ 4 3 -7.079596239637631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5545 %
Double Excitation Contribution : 4.4455 %
||T1||/||T2|| : 4.6363
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 | | 0.973689 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.078551 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.090051 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.082981 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.085035 |
| 4 1 1 1 | 3 2 1 1 | 3 2 | 128 | -0.042283 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.066972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.195504
Printed all double excitations greater than 0.042169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0540 %
Double Excitation Contribution : 99.9460 %
||T1||/||T2|| : 0.0232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.022331 |
| 4 1 | 3 1 | 3 | | 0.005830 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.004646
Printed all double excitations greater than 0.199946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1915 %
Double Excitation Contribution : 13.8085 %
||T1||/||T2|| : 2.4984
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 | | 0.700308 |
| 4 1 | 3 1 | 3 | | 0.603253 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.186724 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.186744 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.122522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.185679
Printed all double excitations greater than 0.074320
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no.214
Start vector guessed from diagonal
... selected element no.225
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3476715915 9.4606252559
2 0.7119843171 19.3740788050
3 0.7773753621 21.1534596541
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.510816929488131
@@ 4 2 -7.146504203879916
@@ 4 3 -7.081113158890967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2080 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7920 %
||T1||/||T2|| : 11.1918
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 | | 0.990953 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.032941 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.040637 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.033573 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.040975 |
| 4 1 1 1 | 3 2 1 1 | 3 2 | (-) 128 | 0.017850 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.033385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199206
Printed all double excitations greater than 0.017799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0546 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9454 %
||T1||/||T2|| : 10.2362
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 | | -0.638337 |
| 4 1 | 3 1 | 3 | | -0.758900 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037522 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.037545 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.026455 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.024492 |
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 145 | -0.019746 |
| 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 147 | 0.020257 |
| 4 1 1 1 | 2 13 1 1 | 2 13 | (-) 171 | -0.019485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199052
Printed all double excitations greater than 0.019446
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 : -7.8584885210133253
Iter. 1: Coupled cluster CCSD energy : -7.8642882570450885
Iter. 2: Coupled cluster CCSD energy : -7.8672171756547815
Iter. 3: Coupled cluster CCSD energy : -7.8673104278630346
Iter. 4: Coupled cluster CCSD energy : -7.8673593245909483
Iter. 5: Coupled cluster CCSD energy : -7.8673573344632999
Iter. 6: Coupled cluster CCSD energy : -7.8673590371664828
Iter. 7: Coupled cluster CCSD energy : -7.8673620984155805
Iter. 8: Coupled cluster CCSD energy : -7.8673624723859588
Iter. 9: Coupled cluster CCSD energy : -7.8673623295175350
Iter. 10: Coupled cluster CCSD energy : -7.8673622704431390
Iter. 11: Coupled cluster CCSD energy : -7.8673622519703423
Iter. 12: Coupled cluster CCSD energy : -7.8673622666535907
Iter. 13: Coupled cluster CCSD energy : -7.8673622706089636
CCSD energy converged to within 0.10D-07 is -7.867362270609
Final 2-norm of the CC vector function: 1.12176329D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8290921555
Total RSTAR energy: -7.8584885210
Total CCSD energy: -7.8673622706
+--------------------------------------------+
! 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 0.1379306621 3.7532842399
2 0.2378727086 6.4728456662
3 0.2611519684 7.1063065481
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.729431608540391
@@ 1 2 -7.629489562028482
@@ 1 3 -7.606210302254075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4515 %
Double Excitation Contribution : 8.5485 %
||T1||/||T2|| : 3.2708
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 | | 0.847799 |
| 1 1 | 2 1 | 2 | | 0.215810 |
| 1 1 | 3 1 | 3 | | 0.353045 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090241 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.128140 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.107815 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.119403 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.105784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.191261
Printed all double excitations greater than 0.058476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2536 %
Double Excitation Contribution : 8.7464 %
||T1||/||T2|| : 3.2301
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 | | 0.875002 |
| 1 1 | 3 1 | 3 | | -0.330956 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.081591 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.116171 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.091681 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.156279 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.105421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.191054
Printed all double excitations greater than 0.059149
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9231 %
Double Excitation Contribution : 8.0769 %
||T1||/||T2|| : 3.3736
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 | | -0.426067 |
| 1 1 | 2 1 | 2 | | 0.246885 |
| 1 1 | 3 1 | 3 | | 0.796548 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.083089 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.067459 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.102137 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.090647 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.112581 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.191753
Printed all double excitations greater than 0.056840
--------------------------
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 0.1246874023 3.3929168111
2 0.2181424106 5.9359569482
3 0.2604148718 7.0862491299
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.742674868274879
@@ 1 2 -7.649219859978523
@@ 1 3 -7.606947398832415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8110 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1890 %
||T1||/||T2|| : 9.1162
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 | | 0.834455 |
| 1 1 | 2 1 | 2 | | 0.338144 |
| 1 1 | 3 1 | 3 | | 0.312237 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034240 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037077 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.048622 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.021958 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.047300 |
| 1 1 1 1 | 11 1 1 1 | 11 1 | (-) 56 | 0.023294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.198807
Printed all double excitations greater than 0.021808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2936 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7064 %
||T1||/||T2|| : 7.5896
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 | | -0.254331 |
| 1 1 | 2 1 | 2 | | 0.800736 |
| 1 1 | 3 1 | 3 | | -0.369180 |
| 1 1 | 6 1 | 6 | | 0.323351 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.060287 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.035468 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.026435 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.036014 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.042273 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045537 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.029063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198286
Printed all double excitations greater than 0.026126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7882 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2118 %
||T1||/||T2|| : 6.6493
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 | | -0.448732 |
| 1 1 | 2 1 | 2 | | 0.207765 |
| 1 1 | 3 1 | 3 | | 0.825504 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042786 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.045513 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.032438 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.041860 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032633 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.051506 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.045600 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.057840 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.197776
Printed all double excitations greater than 0.029744
*******************************************************************************
--------------------------
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 0.1780160884 4.8440641762
2 0.2669615928 7.2643944722
3 0.3427369739 9.3263474803
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.689346182238714
@@ 2 2 -7.600400677765043
@@ 2 3 -7.524625296689737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6183 %
Double Excitation Contribution : 9.3817 %
||T1||/||T2|| : 3.1079
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 | | 0.763875 |
| 2 1 | 2 1 | 2 | | -0.538485 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089918 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102932 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090679 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.114422 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098641 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069443 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.073204 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070964 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.074395 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.070279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.190387
Printed all double excitations greater than 0.061259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2898 %
Double Excitation Contribution : 8.7102 %
||T1||/||T2|| : 3.2374
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 | | 0.565675 |
| 2 1 | 2 1 | 2 | | 0.737331 |
| 2 1 | 4 1 | 4 | | 0.209281 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061061 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078624 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.059170 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.092638 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071715 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.084134 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.091660 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.088773 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.103097 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.095171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.191091
Printed all double excitations greater than 0.059026
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7301 %
Double Excitation Contribution : 9.2699 %
||T1||/||T2|| : 3.1285
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 | | 0.934992 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.096994 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.126634 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.101731 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.155957 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.119442 |
| 2 1 1 1 | 11 5 1 1 | 11 5 | 55 | 0.070432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.190505
Printed all double excitations greater than 0.060893
*******************************************************************************
--------------------------
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 0.1572238821 4.2782794622
2 0.2574910955 7.0066891305
3 0.3287814699 8.9465988975
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.710138388529426
@@ 2 2 -7.609871175102289
@@ 2 3 -7.538580800747284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4318 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5682 %
||T1||/||T2|| : 7.9226
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 | | 0.689018 |
| 2 1 | 2 1 | 2 | | -0.626388 |
| 2 1 | 3 1 | 3 | | 0.254836 |
| 2 1 | 4 1 | 4 | | -0.207696 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033742 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040978 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034387 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046912 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039875 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026377 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032252 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027353 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.035566 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198426
Printed all double excitations greater than 0.025045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8652 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1348 %
||T1||/||T2|| : 6.7706
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 | | 0.698991 |
| 2 1 | 2 1 | 2 | | 0.625616 |
| 2 1 | 4 1 | 4 | | 0.242477 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.040352 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048298 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041316 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.058055 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047979 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.038000 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030178 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040303 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197854
Printed all double excitations greater than 0.029222
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9389 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0611 %
||T1||/||T2|| : 6.8933
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 | | 0.320286 |
| 2 1 | 3 1 | 3 | | 0.923456 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.029969 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.051776 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.055793 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047222 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.060081 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.053306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197928
Printed all double excitations greater than 0.028713
*******************************************************************************
--------------------------
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 0.1780160884 4.8440641762
2 0.2669615928 7.2643944722
3 0.3427369739 9.3263474803
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.689346182238713
@@ 3 2 -7.600400677765041
@@ 3 3 -7.524625296689741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6183 %
Double Excitation Contribution : 9.3817 %
||T1||/||T2|| : 3.1079
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 | | 0.763875 |
| 3 1 | 2 1 | 2 | | -0.538485 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089918 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102932 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090679 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.114422 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098641 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069443 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.073204 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070964 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.074395 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.070279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.190387
Printed all double excitations greater than 0.061259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2898 %
Double Excitation Contribution : 8.7102 %
||T1||/||T2|| : 3.2374
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 | | 0.565675 |
| 3 1 | 2 1 | 2 | | 0.737331 |
| 3 1 | 4 1 | 4 | | 0.209281 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061061 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078624 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.059170 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.092638 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071715 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.084134 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.091660 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.088773 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.103097 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.095171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.191091
Printed all double excitations greater than 0.059026
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7301 %
Double Excitation Contribution : 9.2699 %
||T1||/||T2|| : 3.1285
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 | | 0.934992 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.096994 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.126634 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.101731 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.155957 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.119442 |
| 3 1 1 1 | 11 5 1 1 | 11 5 | 55 | 0.070432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.190505
Printed all double excitations greater than 0.060893
*******************************************************************************
--------------------------
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 0.1572238821 4.2782794622
2 0.2574910955 7.0066891305
3 0.3287814699 8.9465988975
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.710138388529425
@@ 3 2 -7.609871175102287
@@ 3 3 -7.538580800747285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4318 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5682 %
||T1||/||T2|| : 7.9226
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 | | 0.689018 |
| 3 1 | 2 1 | 2 | | -0.626388 |
| 3 1 | 3 1 | 3 | | 0.254836 |
| 3 1 | 4 1 | 4 | | -0.207696 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033742 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040978 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034387 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046912 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039875 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026377 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032252 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027353 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.035566 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198426
Printed all double excitations greater than 0.025045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8652 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1348 %
||T1||/||T2|| : 6.7706
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 | | 0.698991 |
| 3 1 | 2 1 | 2 | | 0.625616 |
| 3 1 | 4 1 | 4 | | 0.242477 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.040352 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048298 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041316 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.058055 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047979 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.038000 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030178 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040303 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197854
Printed all double excitations greater than 0.029222
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9389 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0611 %
||T1||/||T2|| : 6.8933
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 | | 0.320286 |
| 3 1 | 3 1 | 3 | | 0.923456 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.029969 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.051776 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.055793 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047222 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.060081 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.053306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197928
Printed all double excitations greater than 0.028713
*******************************************************************************
--------------------------
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 0.3386571305 9.2153292931
2 0.5704199050 15.5219151952
3 0.7012323318 19.0815024022
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.528705140122988
@@ 4 2 -7.296942365638736
@@ 4 3 -7.166129938765620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6082 %
Double Excitation Contribution : 9.3918 %
||T1||/||T2|| : 3.1061
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 | | 0.947563 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.103929 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.122578 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.106684 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.138930 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.118453 |
| 4 1 1 1 | 3 3 1 1 | 3 3 | 132 | 0.063570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.190377
Printed all double excitations greater than 0.061292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8161 %
Double Excitation Contribution : 97.1839 %
||T1||/||T2|| : 0.1702
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 | | -0.060761 |
| 4 1 | 2 1 | 2 | | -0.059490 |
| 4 1 | 3 1 | 3 | | -0.144441 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.279836 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.356749 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.202512 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.356751 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.405304 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.237239 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.202513 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.237239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8484
Printed all single excitations greater than 0.033563
Printed all double excitations greater than 0.197164
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7378 %
Double Excitation Contribution : 93.2622 %
||T1||/||T2|| : 0.2688
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 | | 0.130457 |
| 4 1 | 3 1 | 3 | | 0.220416 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.463843 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.245790 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.245735 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.416632 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.197337 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.228590 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.197332 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.228593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8704
Printed all single excitations greater than 0.051915
Printed all double excitations greater than 0.193145
*******************************************************************************
--------------------------
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 0.3387629757 9.2182094869
2 0.5616241508 15.2825705492
3 0.6865649192 18.6823818011
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.528599294945802
@@ 4 2 -7.305738119802864
@@ 4 3 -7.180797351421004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7926 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2074 %
||T1||/||T2|| : 6.6560
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 | | 0.983973 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.053184 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.062836 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053943 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.071461 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061494 |
| 4 1 1 1 | 3 3 1 1 | 3 3 | (-) 132 | -0.032485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.197780
Printed all double excitations greater than 0.029714
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2826 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 | -0.281760 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.362981 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.210168 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.362981 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.423640 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.251230 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.210168 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.251230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8585
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7472 %
Double Excitation Contribution (+/-): 0.0000 % / 99.2528 %
||T1||/||T2|| : 0.0868
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 | | -0.017430 |
| 4 1 | 2 1 | 2 | | 0.067664 |
| 4 1 | 3 1 | 3 | | 0.050836 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.503944 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.265852 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.350690 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.503944 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.265852 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.350690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.017288
Printed all double excitations greater than 0.199251
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 : -7.8673622706089636
Iter. 1: Coupled cluster CC3 energy : -7.8673622694415579
CC3 energy converged to within 0.10D-07 is -7.867362269442
Final 2-norm of the CC vector function: 5.57946447D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8290921555
Total RSTAR energy: -7.8673622706
Total CC3 energy: -7.8673622694
+--------------------------------------------+
! 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= 0.261152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1379306640 3.7532842934
2 0.2378727095 6.4728456925
3 0.2611519686 7.1063065561
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.729431605407293
@@ 1 2 -7.629489559894830
@@ 1 3 -7.606210300792642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4515 %
Double Excitation Contribution : 8.5485 %
||T1||/||T2|| : 3.2708
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 | | 0.847799 |
| 1 1 | 2 1 | 2 | | 0.215810 |
| 1 1 | 3 1 | 3 | | 0.353045 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090241 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.128140 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.107815 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.119403 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.105784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.191261
Printed all double excitations greater than 0.058476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2536 %
Double Excitation Contribution : 8.7464 %
||T1||/||T2|| : 3.2301
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 | | 0.875002 |
| 1 1 | 3 1 | 3 | | -0.330956 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.081591 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.116171 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.091681 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.156279 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.105421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.191054
Printed all double excitations greater than 0.059149
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9231 %
Double Excitation Contribution : 8.0769 %
||T1||/||T2|| : 3.3736
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 | | -0.426067 |
| 1 1 | 2 1 | 2 | | 0.246885 |
| 1 1 | 3 1 | 3 | | 0.796548 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.083089 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.067459 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.102137 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.090647 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.112581 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.191753
Printed all double excitations greater than 0.056840
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= 0.261152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137931 3.753284
2 0.237873 6.472846
3 0.261152 7.106307
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 -7.606210300792643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4515 %
Double Excitation Contribution : 8.5485 %
||T1||/||T2|| : 3.2708
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 | | 0.847799 |
| 1 1 | 2 1 | 2 | | 0.215810 |
| 1 1 | 3 1 | 3 | | 0.353045 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090241 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.128140 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.107815 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.119403 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.105784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.191261
Printed all double excitations greater than 0.058476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2536 %
Double Excitation Contribution : 8.7464 %
||T1||/||T2|| : 3.2301
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 | | 0.875002 |
| 1 1 | 3 1 | 3 | | -0.330956 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.081591 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.116171 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.091681 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.156279 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.105421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.191054
Printed all double excitations greater than 0.059149
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9231 %
Double Excitation Contribution : 8.0769 %
||T1||/||T2|| : 3.3736
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 | | -0.426067 |
| 1 1 | 2 1 | 2 | | 0.246885 |
| 1 1 | 3 1 | 3 | | 0.796548 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.083089 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.067459 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.102137 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.090647 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.112581 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.191753
Printed all double excitations greater than 0.056840
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= 0.237873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137931 3.753284
2 0.237873 6.472846
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 -7.629489559894831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4515 %
Double Excitation Contribution : 8.5485 %
||T1||/||T2|| : 3.2708
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 | | 0.847799 |
| 1 1 | 2 1 | 2 | | 0.215810 |
| 1 1 | 3 1 | 3 | | 0.353045 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090241 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.128140 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.107815 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.119403 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.105784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.191261
Printed all double excitations greater than 0.058476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2536 %
Double Excitation Contribution : 8.7464 %
||T1||/||T2|| : 3.2301
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 | | 0.875002 |
| 1 1 | 3 1 | 3 | | -0.330956 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.081591 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.116171 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.091681 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.156279 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.105421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.191054
Printed all double excitations greater than 0.059149
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.137931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137931 3.753284
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 -7.729431605407294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4515 %
Double Excitation Contribution : 8.5485 %
||T1||/||T2|| : 3.2708
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 | | 0.847799 |
| 1 1 | 2 1 | 2 | | 0.215810 |
| 1 1 | 3 1 | 3 | | 0.353045 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090241 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.128140 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.107815 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.119403 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.105784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.191261
Printed all double excitations greater than 0.058476
--------------------------
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= 0.260415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1246874008 3.3929167694
2 0.2181424118 5.9359569808
3 0.2604148734 7.0862491729
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.742674868637106
@@ 1 2 -7.649219857611576
@@ 1 3 -7.606947396085126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8110 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1890 %
||T1||/||T2|| : 9.1162
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 | | 0.834455 |
| 1 1 | 2 1 | 2 | | 0.338144 |
| 1 1 | 3 1 | 3 | | 0.312237 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034240 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037077 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.048622 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.021958 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.047300 |
| 1 1 1 1 | 11 1 1 1 | 11 1 | (-) 56 | 0.023294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.198807
Printed all double excitations greater than 0.021808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2936 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7064 %
||T1||/||T2|| : 7.5896
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 | | -0.254331 |
| 1 1 | 2 1 | 2 | | 0.800736 |
| 1 1 | 3 1 | 3 | | -0.369180 |
| 1 1 | 6 1 | 6 | | 0.323351 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.060287 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.035468 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.026435 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.036014 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.042273 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045537 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.029063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198286
Printed all double excitations greater than 0.026126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7882 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2118 %
||T1||/||T2|| : 6.6493
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 | | -0.448732 |
| 1 1 | 2 1 | 2 | | 0.207765 |
| 1 1 | 3 1 | 3 | | 0.825504 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042786 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.045513 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.032438 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.041860 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032633 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.051506 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.045600 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.057840 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.197776
Printed all double excitations greater than 0.029744
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= 0.260415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124687 3.392917
2 0.218142 5.935957
3 0.260415 7.086249
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 -7.606947396085127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8110 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1890 %
||T1||/||T2|| : 9.1162
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 | | 0.834455 |
| 1 1 | 2 1 | 2 | | 0.338144 |
| 1 1 | 3 1 | 3 | | 0.312237 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034240 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037077 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.048622 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.021958 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.047300 |
| 1 1 1 1 | 11 1 1 1 | 11 1 | (-) 56 | 0.023294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.198807
Printed all double excitations greater than 0.021808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2936 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7064 %
||T1||/||T2|| : 7.5896
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 | | -0.254331 |
| 1 1 | 2 1 | 2 | | 0.800736 |
| 1 1 | 3 1 | 3 | | -0.369180 |
| 1 1 | 6 1 | 6 | | 0.323351 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.060287 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.035468 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.026435 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.036014 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.042273 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045537 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.029063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198286
Printed all double excitations greater than 0.026126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7882 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2118 %
||T1||/||T2|| : 6.6493
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 | | -0.448732 |
| 1 1 | 2 1 | 2 | | 0.207765 |
| 1 1 | 3 1 | 3 | | 0.825504 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042786 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.045513 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.032438 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.041860 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032633 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.051506 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.045600 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.057840 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.197776
Printed all double excitations greater than 0.029744
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= 0.218142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124687 3.392917
2 0.218142 5.935957
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 -7.649219857611576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8110 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1890 %
||T1||/||T2|| : 9.1162
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 | | 0.834455 |
| 1 1 | 2 1 | 2 | | 0.338144 |
| 1 1 | 3 1 | 3 | | 0.312237 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034240 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037077 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.048622 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.021958 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.047300 |
| 1 1 1 1 | 11 1 1 1 | 11 1 | (-) 56 | 0.023294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.198807
Printed all double excitations greater than 0.021808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2936 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7064 %
||T1||/||T2|| : 7.5896
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 | | -0.254331 |
| 1 1 | 2 1 | 2 | | 0.800736 |
| 1 1 | 3 1 | 3 | | -0.369180 |
| 1 1 | 6 1 | 6 | | 0.323351 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.060287 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.035468 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.026435 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.036014 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.042273 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045537 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.029063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198286
Printed all double excitations greater than 0.026126
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.124687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124687 3.392917
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 -7.742674868637105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8110 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1890 %
||T1||/||T2|| : 9.1162
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 | | 0.834455 |
| 1 1 | 2 1 | 2 | | 0.338144 |
| 1 1 | 3 1 | 3 | | 0.312237 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034240 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037077 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.048622 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.021958 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.047300 |
| 1 1 1 1 | 11 1 1 1 | 11 1 | (-) 56 | 0.023294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.198807
Printed all double excitations greater than 0.021808
*******************************************************************************
--------------------------
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= 0.342737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1780160883 4.8440641734
2 0.2669615927 7.2643944675
3 0.3427369737 9.3263474739
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.689346181174161
@@ 2 2 -7.600400676770669
@@ 2 3 -7.524625295758378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6183 %
Double Excitation Contribution : 9.3817 %
||T1||/||T2|| : 3.1079
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 | | 0.763875 |
| 2 1 | 2 1 | 2 | | -0.538485 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089918 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102932 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090679 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.114422 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098641 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069443 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.073204 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070964 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.074395 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.070279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.190387
Printed all double excitations greater than 0.061259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2898 %
Double Excitation Contribution : 8.7102 %
||T1||/||T2|| : 3.2374
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 | | 0.565675 |
| 2 1 | 2 1 | 2 | | 0.737331 |
| 2 1 | 4 1 | 4 | | 0.209281 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061061 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078624 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.059170 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.092638 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071715 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.084134 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.091660 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.088773 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.103097 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.095171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.191091
Printed all double excitations greater than 0.059026
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7301 %
Double Excitation Contribution : 9.2699 %
||T1||/||T2|| : 3.1285
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 | | 0.934992 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.096994 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.126634 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.101731 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.155957 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.119442 |
| 2 1 1 1 | 11 5 1 1 | 11 5 | 55 | 0.070432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.190505
Printed all double excitations greater than 0.060893
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= 0.342737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178016 4.844064
2 0.266962 7.264394
3 0.342737 9.326347
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 -7.524625295758378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6183 %
Double Excitation Contribution : 9.3817 %
||T1||/||T2|| : 3.1079
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 | | 0.763875 |
| 2 1 | 2 1 | 2 | | -0.538485 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089918 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102932 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090679 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.114422 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098641 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069443 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.073204 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070964 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.074395 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.070279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.190387
Printed all double excitations greater than 0.061259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2898 %
Double Excitation Contribution : 8.7102 %
||T1||/||T2|| : 3.2374
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 | | 0.565675 |
| 2 1 | 2 1 | 2 | | 0.737331 |
| 2 1 | 4 1 | 4 | | 0.209281 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061061 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078624 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.059170 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.092638 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071715 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.084134 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.091660 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.088773 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.103097 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.095171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.191091
Printed all double excitations greater than 0.059026
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7301 %
Double Excitation Contribution : 9.2699 %
||T1||/||T2|| : 3.1285
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 | | 0.934992 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.096994 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.126634 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.101731 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.155957 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.119442 |
| 2 1 1 1 | 11 5 1 1 | 11 5 | 55 | 0.070432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.190505
Printed all double excitations greater than 0.060893
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= 0.266962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178016 4.844064
2 0.266962 7.264394
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 -7.600400676770669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6183 %
Double Excitation Contribution : 9.3817 %
||T1||/||T2|| : 3.1079
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 | | 0.763875 |
| 2 1 | 2 1 | 2 | | -0.538485 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089918 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102932 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090679 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.114422 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098641 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069443 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.073204 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070964 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.074395 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.070279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.190387
Printed all double excitations greater than 0.061259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2898 %
Double Excitation Contribution : 8.7102 %
||T1||/||T2|| : 3.2374
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 | | 0.565675 |
| 2 1 | 2 1 | 2 | | 0.737331 |
| 2 1 | 4 1 | 4 | | 0.209281 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061061 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078624 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.059170 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.092638 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071715 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.084134 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.091660 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.088773 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.103097 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.095171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.191091
Printed all double excitations greater than 0.059026
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.178016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178016 4.844064
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 -7.689346181174161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6183 %
Double Excitation Contribution : 9.3817 %
||T1||/||T2|| : 3.1079
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 | | 0.763875 |
| 2 1 | 2 1 | 2 | | -0.538485 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089918 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102932 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090679 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.114422 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098641 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069443 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.073204 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070964 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.074395 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.070279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.190387
Printed all double excitations greater than 0.061259
*******************************************************************************
--------------------------
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= 0.328781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1572238827 4.2782794804
2 0.2574910970 7.0066891706
3 0.3287814714 8.9465989383
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.710138386695973
@@ 2 2 -7.609871172460786
@@ 2 3 -7.538580798080226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4318 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5682 %
||T1||/||T2|| : 7.9226
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 | | 0.689018 |
| 2 1 | 2 1 | 2 | | -0.626388 |
| 2 1 | 3 1 | 3 | | 0.254836 |
| 2 1 | 4 1 | 4 | | -0.207696 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033742 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040978 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034387 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046912 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039875 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026377 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032252 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027353 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.035566 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198426
Printed all double excitations greater than 0.025045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8652 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1348 %
||T1||/||T2|| : 6.7706
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 | | 0.698991 |
| 2 1 | 2 1 | 2 | | 0.625616 |
| 2 1 | 4 1 | 4 | | 0.242477 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.040352 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048298 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041316 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.058055 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047979 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.038000 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030178 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040303 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197854
Printed all double excitations greater than 0.029222
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9389 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0611 %
||T1||/||T2|| : 6.8933
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 | | 0.320286 |
| 2 1 | 3 1 | 3 | | 0.923456 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.029969 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.051776 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.055793 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047222 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.060081 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.053306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197928
Printed all double excitations greater than 0.028713
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= 0.328781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157224 4.278279
2 0.257491 7.006689
3 0.328781 8.946599
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 -7.538580798080226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4318 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5682 %
||T1||/||T2|| : 7.9226
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 | | 0.689018 |
| 2 1 | 2 1 | 2 | | -0.626388 |
| 2 1 | 3 1 | 3 | | 0.254836 |
| 2 1 | 4 1 | 4 | | -0.207696 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033742 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040978 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034387 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046912 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039875 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026377 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032252 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027353 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.035566 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198426
Printed all double excitations greater than 0.025045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8652 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1348 %
||T1||/||T2|| : 6.7706
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 | | 0.698991 |
| 2 1 | 2 1 | 2 | | 0.625616 |
| 2 1 | 4 1 | 4 | | 0.242477 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.040352 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048298 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041316 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.058055 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047979 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.038000 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030178 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040303 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197854
Printed all double excitations greater than 0.029222
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9389 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0611 %
||T1||/||T2|| : 6.8933
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 | | 0.320286 |
| 2 1 | 3 1 | 3 | | 0.923456 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.029969 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.051776 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.055793 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047222 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.060081 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.053306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197928
Printed all double excitations greater than 0.028713
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= 0.257491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157224 4.278279
2 0.257491 7.006689
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 -7.609871172460786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4318 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5682 %
||T1||/||T2|| : 7.9226
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 | | 0.689018 |
| 2 1 | 2 1 | 2 | | -0.626388 |
| 2 1 | 3 1 | 3 | | 0.254836 |
| 2 1 | 4 1 | 4 | | -0.207696 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033742 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040978 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034387 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046912 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039875 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026377 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032252 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027353 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.035566 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198426
Printed all double excitations greater than 0.025045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8652 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1348 %
||T1||/||T2|| : 6.7706
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 | | 0.698991 |
| 2 1 | 2 1 | 2 | | 0.625616 |
| 2 1 | 4 1 | 4 | | 0.242477 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.040352 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048298 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041316 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.058055 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047979 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.038000 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030178 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040303 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197854
Printed all double excitations greater than 0.029222
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.157224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157224 4.278279
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 -7.710138386695973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4318 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5682 %
||T1||/||T2|| : 7.9226
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 | | 0.689018 |
| 2 1 | 2 1 | 2 | | -0.626388 |
| 2 1 | 3 1 | 3 | | 0.254836 |
| 2 1 | 4 1 | 4 | | -0.207696 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033742 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040978 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034387 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046912 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039875 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026377 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032252 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027353 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.035566 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198426
Printed all double excitations greater than 0.025045
*******************************************************************************
--------------------------
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= 0.342737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1780160883 4.8440641734
2 0.2669615927 7.2643944675
3 0.3427369737 9.3263474739
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.689346181174162
@@ 3 2 -7.600400676770674
@@ 3 3 -7.524625295758379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6183 %
Double Excitation Contribution : 9.3817 %
||T1||/||T2|| : 3.1079
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 | | 0.763875 |
| 3 1 | 2 1 | 2 | | -0.538485 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089918 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102932 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090679 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.114422 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098641 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069443 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.073204 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070964 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.074395 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.070279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.190387
Printed all double excitations greater than 0.061259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2898 %
Double Excitation Contribution : 8.7102 %
||T1||/||T2|| : 3.2374
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 | | 0.565675 |
| 3 1 | 2 1 | 2 | | 0.737331 |
| 3 1 | 4 1 | 4 | | 0.209281 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061061 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078624 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.059170 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.092638 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071715 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.084134 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.091660 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.088773 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.103097 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.095171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.191091
Printed all double excitations greater than 0.059026
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7301 %
Double Excitation Contribution : 9.2699 %
||T1||/||T2|| : 3.1285
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 | | 0.934992 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.096994 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.126634 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.101731 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.155957 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.119442 |
| 3 1 1 1 | 11 5 1 1 | 11 5 | 55 | 0.070432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.190505
Printed all double excitations greater than 0.060893
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= 0.342737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178016 4.844064
2 0.266962 7.264394
3 0.342737 9.326347
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 -7.524625295758378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6183 %
Double Excitation Contribution : 9.3817 %
||T1||/||T2|| : 3.1079
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 | | 0.763875 |
| 3 1 | 2 1 | 2 | | -0.538485 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089918 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102932 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090679 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.114422 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098641 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069443 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.073204 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070964 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.074395 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.070279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.190387
Printed all double excitations greater than 0.061259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2898 %
Double Excitation Contribution : 8.7102 %
||T1||/||T2|| : 3.2374
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 | | 0.565675 |
| 3 1 | 2 1 | 2 | | 0.737331 |
| 3 1 | 4 1 | 4 | | 0.209281 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061061 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078624 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.059170 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.092638 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071715 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.084134 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.091660 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.088773 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.103097 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.095171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.191091
Printed all double excitations greater than 0.059026
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7301 %
Double Excitation Contribution : 9.2699 %
||T1||/||T2|| : 3.1285
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 | | 0.934992 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.096994 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.126634 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.101731 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.155957 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.119442 |
| 3 1 1 1 | 11 5 1 1 | 11 5 | 55 | 0.070432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.190505
Printed all double excitations greater than 0.060893
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= 0.266962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178016 4.844064
2 0.266962 7.264394
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 -7.600400676770674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6183 %
Double Excitation Contribution : 9.3817 %
||T1||/||T2|| : 3.1079
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 | | 0.763875 |
| 3 1 | 2 1 | 2 | | -0.538485 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089918 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102932 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090679 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.114422 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098641 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069443 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.073204 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070964 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.074395 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.070279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.190387
Printed all double excitations greater than 0.061259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2898 %
Double Excitation Contribution : 8.7102 %
||T1||/||T2|| : 3.2374
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 | | 0.565675 |
| 3 1 | 2 1 | 2 | | 0.737331 |
| 3 1 | 4 1 | 4 | | 0.209281 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061061 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078624 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.059170 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.092638 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071715 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.084134 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.091660 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.088773 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.103097 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.095171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.191091
Printed all double excitations greater than 0.059026
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.178016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178016 4.844064
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 -7.689346181174162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6183 %
Double Excitation Contribution : 9.3817 %
||T1||/||T2|| : 3.1079
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 | | 0.763875 |
| 3 1 | 2 1 | 2 | | -0.538485 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089918 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102932 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090679 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.114422 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098641 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069443 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.073204 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070964 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.074395 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.070279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.190387
Printed all double excitations greater than 0.061259
*******************************************************************************
--------------------------
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= 0.328781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1572238827 4.2782794804
2 0.2574910970 7.0066891706
3 0.3287814714 8.9465989383
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.710138386695975
@@ 3 2 -7.609871172460790
@@ 3 3 -7.538580798080226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4318 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5682 %
||T1||/||T2|| : 7.9226
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 | | 0.689018 |
| 3 1 | 2 1 | 2 | | -0.626388 |
| 3 1 | 3 1 | 3 | | 0.254836 |
| 3 1 | 4 1 | 4 | | -0.207696 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033742 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040978 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034387 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046912 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039875 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026377 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032252 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027353 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.035566 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198426
Printed all double excitations greater than 0.025045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8652 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1348 %
||T1||/||T2|| : 6.7706
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 | | 0.698991 |
| 3 1 | 2 1 | 2 | | 0.625616 |
| 3 1 | 4 1 | 4 | | 0.242477 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.040352 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048298 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041316 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.058055 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047979 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.038000 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030178 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040303 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197854
Printed all double excitations greater than 0.029222
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9389 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0611 %
||T1||/||T2|| : 6.8933
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 | | 0.320286 |
| 3 1 | 3 1 | 3 | | 0.923456 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.029969 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.051776 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.055793 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047222 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.060081 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.053306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197928
Printed all double excitations greater than 0.028713
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= 0.328781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157224 4.278279
2 0.257491 7.006689
3 0.328781 8.946599
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 -7.538580798080226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4318 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5682 %
||T1||/||T2|| : 7.9226
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 | | 0.689018 |
| 3 1 | 2 1 | 2 | | -0.626388 |
| 3 1 | 3 1 | 3 | | 0.254836 |
| 3 1 | 4 1 | 4 | | -0.207696 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033742 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040978 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034387 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046912 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039875 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026377 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032252 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027353 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.035566 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198426
Printed all double excitations greater than 0.025045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8652 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1348 %
||T1||/||T2|| : 6.7706
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 | | 0.698991 |
| 3 1 | 2 1 | 2 | | 0.625616 |
| 3 1 | 4 1 | 4 | | 0.242477 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.040352 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048298 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041316 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.058055 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047979 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.038000 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030178 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040303 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197854
Printed all double excitations greater than 0.029222
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9389 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0611 %
||T1||/||T2|| : 6.8933
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 | | 0.320286 |
| 3 1 | 3 1 | 3 | | 0.923456 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.029969 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.051776 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.055793 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047222 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.060081 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.053306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197928
Printed all double excitations greater than 0.028713
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= 0.257491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157224 4.278279
2 0.257491 7.006689
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 -7.609871172460791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4318 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5682 %
||T1||/||T2|| : 7.9226
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 | | 0.689018 |
| 3 1 | 2 1 | 2 | | -0.626388 |
| 3 1 | 3 1 | 3 | | 0.254836 |
| 3 1 | 4 1 | 4 | | -0.207696 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033742 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040978 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034387 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046912 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039875 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026377 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032252 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027353 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.035566 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198426
Printed all double excitations greater than 0.025045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8652 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1348 %
||T1||/||T2|| : 6.7706
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 | | 0.698991 |
| 3 1 | 2 1 | 2 | | 0.625616 |
| 3 1 | 4 1 | 4 | | 0.242477 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.040352 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048298 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041316 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.058055 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047979 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.038000 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030178 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040303 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197854
Printed all double excitations greater than 0.029222
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.157224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157224 4.278279
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 -7.710138386695975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4318 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5682 %
||T1||/||T2|| : 7.9226
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 | | 0.689018 |
| 3 1 | 2 1 | 2 | | -0.626388 |
| 3 1 | 3 1 | 3 | | 0.254836 |
| 3 1 | 4 1 | 4 | | -0.207696 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033742 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040978 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034387 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046912 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039875 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026377 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032252 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027353 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.035566 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198426
Printed all double excitations greater than 0.025045
*******************************************************************************
--------------------------
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= 0.701232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3386571303 9.2153292868
2 0.5704199038 15.5219151636
3 0.7012323307 19.0815023705
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.528705139185538
@@ 4 2 -7.296942365630885
@@ 4 3 -7.166129938765311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6082 %
Double Excitation Contribution : 9.3918 %
||T1||/||T2|| : 3.1061
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 | | 0.947563 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.103929 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.122578 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.106684 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.138930 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.118453 |
| 4 1 1 1 | 3 3 1 1 | 3 3 | 132 | 0.063570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.190377
Printed all double excitations greater than 0.061292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8161 %
Double Excitation Contribution : 97.1839 %
||T1||/||T2|| : 0.1702
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 | | -0.060761 |
| 4 1 | 2 1 | 2 | | -0.059490 |
| 4 1 | 3 1 | 3 | | -0.144441 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.279836 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.356749 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.202512 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.356751 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.405304 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.237239 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.202513 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.237239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8484
Printed all single excitations greater than 0.033563
Printed all double excitations greater than 0.197164
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7378 %
Double Excitation Contribution : 93.2622 %
||T1||/||T2|| : 0.2688
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 | | 0.130457 |
| 4 1 | 3 1 | 3 | | 0.220416 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.463843 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.245790 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.245735 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.416632 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.197337 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.228590 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.197332 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.228593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8704
Printed all single excitations greater than 0.051915
Printed all double excitations greater than 0.193145
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= 0.701232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338657 9.215329
2 0.570420 15.521915
3 0.701232 19.081502
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.166129938765311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6082 %
Double Excitation Contribution : 9.3918 %
||T1||/||T2|| : 3.1061
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 | | 0.947563 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.103929 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.122578 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.106684 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.138930 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.118453 |
| 4 1 1 1 | 3 3 1 1 | 3 3 | 132 | 0.063570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.190377
Printed all double excitations greater than 0.061292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8161 %
Double Excitation Contribution : 97.1839 %
||T1||/||T2|| : 0.1702
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 | | -0.060761 |
| 4 1 | 2 1 | 2 | | -0.059490 |
| 4 1 | 3 1 | 3 | | -0.144441 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.279836 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.356749 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.202512 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.356751 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.405304 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.237239 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.202513 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.237239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8484
Printed all single excitations greater than 0.033563
Printed all double excitations greater than 0.197164
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7378 %
Double Excitation Contribution : 93.2622 %
||T1||/||T2|| : 0.2688
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 | | 0.130457 |
| 4 1 | 3 1 | 3 | | 0.220416 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.463843 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.245790 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.245735 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.416632 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.197337 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.228590 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.197332 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.228593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8704
Printed all single excitations greater than 0.051915
Printed all double excitations greater than 0.193145
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= 0.570420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338657 9.215329
2 0.570420 15.521915
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 -7.296942365630885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6082 %
Double Excitation Contribution : 9.3918 %
||T1||/||T2|| : 3.1061
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 | | 0.947563 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.103929 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.122578 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.106684 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.138930 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.118453 |
| 4 1 1 1 | 3 3 1 1 | 3 3 | 132 | 0.063570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.190377
Printed all double excitations greater than 0.061292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8161 %
Double Excitation Contribution : 97.1839 %
||T1||/||T2|| : 0.1702
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 | | -0.060761 |
| 4 1 | 2 1 | 2 | | -0.059490 |
| 4 1 | 3 1 | 3 | | -0.144441 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.279836 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.356749 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.202512 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.356751 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.405304 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.237239 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.202513 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.237239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8484
Printed all single excitations greater than 0.033563
Printed all double excitations greater than 0.197164
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.338657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338657 9.215329
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 -7.528705139185538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6082 %
Double Excitation Contribution : 9.3918 %
||T1||/||T2|| : 3.1061
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 | | 0.947563 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.103929 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.122578 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.106684 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.138930 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.118453 |
| 4 1 1 1 | 3 3 1 1 | 3 3 | 132 | 0.063570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.190377
Printed all double excitations greater than 0.061292
*******************************************************************************
--------------------------
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= 0.686565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3387629771 9.2182095271
2 0.5616241496 15.2825705174
3 0.6865649180 18.6823817697
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.528599292300582
@@ 4 2 -7.305738119802889
@@ 4 3 -7.180797351409055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7926 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2074 %
||T1||/||T2|| : 6.6560
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 | | 0.983973 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.053184 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.062836 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053943 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.071461 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061494 |
| 4 1 1 1 | 3 3 1 1 | 3 3 | (-) 132 | -0.032485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.197780
Printed all double excitations greater than 0.029714
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2826 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 | -0.281760 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.362981 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.210168 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.362981 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.423640 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.251230 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.210168 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.251230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8585
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7472 %
Double Excitation Contribution (+/-): 0.0000 % / 99.2528 %
||T1||/||T2|| : 0.0868
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 | | -0.017430 |
| 4 1 | 2 1 | 2 | | 0.067664 |
| 4 1 | 3 1 | 3 | | 0.050836 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.503944 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.265852 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.350690 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.503944 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.265852 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.350690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.017288
Printed all double excitations greater than 0.199251
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= 0.686565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338763 9.218210
2 0.561624 15.282571
3 0.686565 18.682382
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.180797351409054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7926 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2074 %
||T1||/||T2|| : 6.6560
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 | | 0.983973 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.053184 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.062836 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053943 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.071461 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061494 |
| 4 1 1 1 | 3 3 1 1 | 3 3 | (-) 132 | -0.032485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.197780
Printed all double excitations greater than 0.029714
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2826 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 | -0.281760 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.362981 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.210168 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.362981 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.423640 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.251230 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.210168 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.251230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8585
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7472 %
Double Excitation Contribution (+/-): 0.0000 % / 99.2528 %
||T1||/||T2|| : 0.0868
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 | | -0.017430 |
| 4 1 | 2 1 | 2 | | 0.067664 |
| 4 1 | 3 1 | 3 | | 0.050836 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.503944 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.265852 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.350690 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.503944 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.265852 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.350690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.017288
Printed all double excitations greater than 0.199251
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= 0.561624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338763 9.218210
2 0.561624 15.282571
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 -7.305738119802889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7926 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2074 %
||T1||/||T2|| : 6.6560
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 | | 0.983973 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.053184 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.062836 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053943 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.071461 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061494 |
| 4 1 1 1 | 3 3 1 1 | 3 3 | (-) 132 | -0.032485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.197780
Printed all double excitations greater than 0.029714
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2826 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 | -0.281760 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.362981 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.210168 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.362981 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.423640 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.251230 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.210168 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.251230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8585
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= 0.338763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338763 9.218210
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 -7.528599292300582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7926 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2074 %
||T1||/||T2|| : 6.6560
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 | | 0.983973 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.053184 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.062836 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053943 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.071461 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061494 |
| 4 1 1 1 | 3 3 1 1 | 3 3 | (-) 132 | -0.032485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.197780
Printed all double excitations greater than 0.029714
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.8290921555
Total MP2 energy: -7.8584309322
Total CC2 energy: -7.8584885210
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1463603 | 3.98267 | 32122.383 | 96.61 |
| ^1A1 | 2 | 0.2461854 | 6.69904 | 54031.441 | 96.01 |
| ^1A1 | 3 | 0.2666850 | 7.25687 | 58530.585 | 95.90 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1267065 | 3.44786 | 27808.870 | 99.53 |
| ^3A1 | 2 | 0.2221035 | 6.04374 | 48746.082 | 99.27 |
| ^3A1 | 3 | 0.2663548 | 7.24788 | 58458.124 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1867875 | 5.08275 | 40995.113 | 95.68 |
| ^1B1 | 2 | 0.2733585 | 7.43846 | 59995.256 | 95.66 |
| ^1B1 | 3 | 0.3527477 | 9.59875 | 77419.177 | 96.05 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1615157 | 4.39506 | 35448.590 | 99.49 |
| ^3B1 | 2 | 0.2624993 | 7.14297 | 57611.935 | 98.95 |
| ^3B1 | 3 | 0.3360094 | 9.14328 | 73745.549 | 99.23 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1867875 | 5.08275 | 40995.113 | 95.68 |
| ^1B2 | 2 | 0.2733585 | 7.43846 | 59995.256 | 95.66 |
| ^1B2 | 3 | 0.3527477 | 9.59875 | 77419.177 | 96.05 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1615157 | 4.39506 | 35448.590 | 99.49 |
| ^3B2 | 2 | 0.2624993 | 7.14297 | 57611.935 | 98.95 |
| ^3B2 | 3 | 0.3360094 | 9.14328 | 73745.549 | 99.23 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3471802 | 9.44725 | 76197.252 | 95.55 |
| ^1A2 | 2 | 0.7121719 | 19.37918 | 156303.666 | 0.05 |
| ^1A2 | 3 | 0.7788923 | 21.19474 | 170947.095 | 86.19 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3476716 | 9.46063 | 76305.094 | 99.21 |
| ^3A2 | 2 | 0.7119843 | 19.37408 | 156262.494 | 0.00 |
| ^3A2 | 3 | 0.7773754 | 21.15346 | 170614.169 | 99.05 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7121281745
2 ^1A1 -7.6123031604
3 ^1A1 -7.5918035509
1 ^3A1 -7.7317819860
2 ^3A1 -7.6363850257
3 ^3A1 -7.5921337083
1 ^1B1 -7.6717010401
2 ^1B1 -7.5851300206
3 ^1B1 -7.5057407928
1 ^3B1 -7.6969728591
2 ^3B1 -7.5959892300
3 ^3B1 -7.5224790733
1 ^1B2 -7.6717010401
2 ^1B2 -7.5851300206
3 ^1B2 -7.5057407928
1 ^3B2 -7.6969728591
2 ^3B2 -7.5959892300
3 ^3B2 -7.5224790733
1 ^1A2 -7.5113082907
2 ^1A2 -7.1463166116
3 ^1A2 -7.0795962396
1 ^3A2 -7.5108169295
2 ^3A2 -7.1465042039
3 ^3A2 -7.0811131589
Total SCF energy: -7.8290921555
Total RSTAR energy: -7.8584885210
Total CCSD energy: -7.8673622706
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1379307 | 3.75328 | 30272.281 | 91.45 |
| ^1A1 | 2 | 0.2378727 | 6.47285 | 52207.025 | 91.25 |
| ^1A1 | 3 | 0.2611520 | 7.10631 | 57316.231 | 91.92 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1246874 | 3.39292 | 27365.721 | 98.81 |
| ^3A1 | 2 | 0.2181424 | 5.93596 | 47876.725 | 98.29 |
| ^3A1 | 3 | 0.2604149 | 7.08625 | 57154.457 | 97.79 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1780161 | 4.84406 | 39070.015 | 90.62 |
| ^1B1 | 2 | 0.2669616 | 7.26439 | 58591.297 | 91.29 |
| ^1B1 | 3 | 0.3427370 | 9.32635 | 75222.070 | 90.73 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1572239 | 4.27828 | 34506.653 | 98.43 |
| ^3B1 | 2 | 0.2574911 | 7.00669 | 56512.763 | 97.87 |
| ^3B1 | 3 | 0.3287815 | 8.94660 | 72159.191 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1780161 | 4.84406 | 39070.015 | 90.62 |
| ^1B2 | 2 | 0.2669616 | 7.26439 | 58591.297 | 91.29 |
| ^1B2 | 3 | 0.3427370 | 9.32635 | 75222.070 | 90.73 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1572239 | 4.27828 | 34506.653 | 98.43 |
| ^3B2 | 2 | 0.2574911 | 7.00669 | 56512.763 | 97.87 |
| ^3B2 | 3 | 0.3287815 | 8.94660 | 72159.191 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3386571 | 9.21533 | 74326.648 | 90.61 |
| ^1A2 | 2 | 0.5704199 | 15.52192 | 125192.697 | 2.82 |
| ^1A2 | 3 | 0.7012323 | 19.08150 | 153902.706 | 6.74 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3387630 | 9.21821 | 74349.879 | 97.79 |
| ^3A2 | 2 | 0.5616242 | 15.28257 | 123262.252 | 0.00 |
| ^3A2 | 3 | 0.6865649 | 18.68238 | 150683.581 | 0.75 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7294316085
2 ^1A1 -7.6294895620
3 ^1A1 -7.6062103023
1 ^3A1 -7.7426748683
2 ^3A1 -7.6492198600
3 ^3A1 -7.6069473988
1 ^1B1 -7.6893461822
2 ^1B1 -7.6004006778
3 ^1B1 -7.5246252967
1 ^3B1 -7.7101383885
2 ^3B1 -7.6098711751
3 ^3B1 -7.5385808007
1 ^1B2 -7.6893461822
2 ^1B2 -7.6004006778
3 ^1B2 -7.5246252967
1 ^3B2 -7.7101383885
2 ^3B2 -7.6098711751
3 ^3B2 -7.5385808007
1 ^1A2 -7.5287051401
2 ^1A2 -7.2969423656
3 ^1A2 -7.1661299388
1 ^3A2 -7.5285992949
2 ^3A2 -7.3057381198
3 ^3A2 -7.1807973514
Total SCF energy: -7.8290921555
Total RSTAR energy: -7.8673622706
Total CC3 energy: -7.8673622694
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1379307 | 3.75328 | 30272.281 | 91.45 |
| ^1A1 | 2 | 0.2378727 | 6.47285 | 52207.025 | 91.25 |
| ^1A1 | 3 | 0.2611520 | 7.10631 | 57316.232 | 91.92 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1246874 | 3.39292 | 27365.721 | 98.81 |
| ^3A1 | 2 | 0.2181424 | 5.93596 | 47876.725 | 98.29 |
| ^3A1 | 3 | 0.2604149 | 7.08625 | 57154.458 | 97.79 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1780161 | 4.84406 | 39070.015 | 90.62 |
| ^1B1 | 2 | 0.2669616 | 7.26439 | 58591.297 | 91.29 |
| ^1B1 | 3 | 0.3427370 | 9.32635 | 75222.070 | 90.73 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1572239 | 4.27828 | 34506.653 | 98.43 |
| ^3B1 | 2 | 0.2574911 | 7.00669 | 56512.763 | 97.87 |
| ^3B1 | 3 | 0.3287815 | 8.94660 | 72159.192 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1780161 | 4.84406 | 39070.015 | 90.62 |
| ^1B2 | 2 | 0.2669616 | 7.26439 | 58591.297 | 91.29 |
| ^1B2 | 3 | 0.3427370 | 9.32635 | 75222.070 | 90.73 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1572239 | 4.27828 | 34506.653 | 98.43 |
| ^3B2 | 2 | 0.2574911 | 7.00669 | 56512.763 | 97.87 |
| ^3B2 | 3 | 0.3287815 | 8.94660 | 72159.192 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3386571 | 9.21533 | 74326.648 | 90.61 |
| ^1A2 | 2 | 0.5704199 | 15.52192 | 125192.697 | 2.82 |
| ^1A2 | 3 | 0.7012323 | 19.08150 | 153902.706 | 6.74 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3387630 | 9.21821 | 74349.879 | 97.79 |
| ^3A2 | 2 | 0.5616241 | 15.28257 | 123262.252 | 0.00 |
| ^3A2 | 3 | 0.6865649 | 18.68238 | 150683.581 | 0.75 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7294316054
2 ^1A1 -7.6294895599
3 ^1A1 -7.6062103008
1 ^3A1 -7.7426748686
2 ^3A1 -7.6492198576
3 ^3A1 -7.6069473961
1 ^1B1 -7.6893461812
2 ^1B1 -7.6004006768
3 ^1B1 -7.5246252958
1 ^3B1 -7.7101383867
2 ^3B1 -7.6098711725
3 ^3B1 -7.5385807981
1 ^1B2 -7.6893461812
2 ^1B2 -7.6004006768
3 ^1B2 -7.5246252958
1 ^3B2 -7.7101383867
2 ^3B2 -7.6098711725
3 ^3B2 -7.5385807981
1 ^1A2 -7.5287051392
2 ^1A2 -7.2969423656
3 ^1A2 -7.1661299388
1 ^3A2 -7.5285992923
2 ^3A2 -7.3057381198
3 ^3A2 -7.1807973514
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 280.158 45.338
Date and time (Linux) : Wed Oct 9 17:26:20 2019
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 minutes 41 seconds
Total wall time used in DALTON: 45.45 seconds
Date and time (Linux) : Wed Oct 9 17:26:20 2019
Host name : nazare078.cluster
Reference in New Issue Copy Permalink