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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 17:20:57 2019
Host name : nazare078.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ-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-pVDZ
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 1.000
*******************************************************************
*********** 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-pVDZ"
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-pVDZ"
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 -0.12560398 Isotope 1
1 : 0.00000000 0.00000000 0.87439602 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-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
H 1 1.0000 7 5 [4s1p|2s1p]
----------------------------------------------------------------------
total: 2 4.0000 34 20
----------------------------------------------------------------------
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 -0.1256039821
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8743960179
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 : 0.529177 0.000000
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 1 0
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.529177
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.246772 0.000000 1.000000 0.000000
IC 0.246772 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 2047960.77 MHz ( 68.312618 cm-1)
@ Nuclear repulsion energy : 3.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 11 4 4 1
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li pz 6
5 Li pz 9
6 Li dxx 10
7 Li dyy 13
8 Li dzz 15
9 H s 16
10 H s 17
11 H pz 20
Symmetry B1 ( 2)
12 Li px 4
13 Li px 7
14 Li dxz 12
15 H px 18
Symmetry B2 ( 3)
16 Li py 5
17 Li py 8
18 Li dyz 14
19 H py 19
Symmetry A2 ( 4)
20 Li dxy 11
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 0.49758407 1.26473248 4.21869344
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 5596 ( 25.3% )
HERMIT - Megabytes written: 0.069
Total CPU time used in HERMIT: 0.03 seconds
Total wall time used in HERMIT: 0.02 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
-2.635787 -0.448543 -0.147613 -0.072057
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 17:20:57 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 20 | 11 4 4 1
@ Number of basis functions 20 | 11 4 4 1
** 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 -7.14057055572 1.39D+00 -7.14D+00 2 0 0 0
Virial theorem: -V/T = 1.758560
@ MULPOP Li 0.39; H -0.39;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.24012005610 2.71D-01 -9.95D-02 2 0 0 0
Virial theorem: -V/T = 1.829789
@ MULPOP Li -0.85; H 0.85;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.24864345282 5.76D-02 -8.52D-03 2 0 0 0
Virial theorem: -V/T = 1.840070
@ MULPOP Li -1.13; H 1.13;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.25016709231 2.81D-02 -1.52D-03 2 0 0 0
Virial theorem: -V/T = 1.840894
@ MULPOP Li -1.17; H 1.17;
-----------------------------------------------------------------------------
@ 5 -7.25083518147 8.33D-03 -6.68D-04 2 0 0 0
Virial theorem: -V/T = 1.840519
@ MULPOP Li -1.20; H 1.20;
-----------------------------------------------------------------------------
@ 6 -7.25091307506 1.81D-03 -7.79D-05 2 0 0 0
Virial theorem: -V/T = 1.840402
@ MULPOP Li -1.21; H 1.21;
-----------------------------------------------------------------------------
@ 7 -7.25091661563 1.80D-04 -3.54D-06 2 0 0 0
Virial theorem: -V/T = 1.840393
@ MULPOP Li -1.21; H 1.21;
-----------------------------------------------------------------------------
@ 8 -7.25091662195 4.99D-05 -6.32D-09 2 0 0 0
Virial theorem: -V/T = 1.840396
@ MULPOP Li -1.21; H 1.21;
-----------------------------------------------------------------------------
@ 9 -7.25091662325 4.44D-06 -1.30D-09 2 0 0 0
Virial theorem: -V/T = 1.840397
@ MULPOP Li -1.21; H 1.21;
-----------------------------------------------------------------------------
@ 10 -7.25091662326 6.95D-07 -1.10D-11 2 0 0 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -7.250916623259 6.95D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Number of electrons : 4
Orbital occupations : 2 0 0 0
Sym Hartree-Fock orbital energies
1 A1 -2.81033000 -0.27945850 -0.00484748 0.08679703 0.12394124
0.34902608 0.36255994 0.63162459 0.78475104 1.58875503
3.50204360
2 B1 0.04041262 0.14925100 0.36249968 1.43565902
3 B2 0.04041262 0.14925100 0.36249968 1.43565902
4 A2 0.36255994
E(LUMO) : -0.00484748 au (symmetry 1)
- E(HOMO) : -0.27945850 au (symmetry 1)
------------------------------------------
gap : 0.27461102 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.021 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.250916623259
@ Nuclear repulsion: 3.000000000000
@ Electronic energy: -10.250916623259
@ Final gradient norm: 0.000000694555
Date and time (Linux) : Wed Oct 9 17:20:57 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 1.0613 0.1199 -0.0877 0.1275 0.1842 0.0860 -0.0000
2 Li :s 0.2265 1.3119 -0.2060 0.4297 0.9185 0.3640 -0.0000
3 Li :s -0.0549 -0.0874 0.8481 -0.4534 -1.6590 0.1229 0.0000
4 Li :pz 0.0762 0.6290 -0.4246 0.8122 -0.6353 -0.0224 -0.0000
5 Li :pz -0.0093 -0.1141 -0.3839 -1.1834 0.1878 0.0972 0.0000
6 Li :dxx -0.0062 -0.0704 -0.0254 -0.0470 0.1143 -0.3653 -0.5000
7 Li :dyy -0.0062 -0.0704 -0.0254 -0.0470 0.1143 -0.3653 0.5000
8 Li :dzz 0.0067 -0.0365 0.0032 -0.0029 0.1604 0.4930 0.0000
9 H :s 0.2061 0.8778 -0.3324 0.2972 0.1953 0.3087 0.0000
10 H :s -0.3628 -0.9467 0.3210 -0.4369 0.1942 -0.5381 0.0000
11 H :pz -0.0219 -0.0022 0.0161 -0.0301 -0.0458 -0.0160 0.0000
Orbital 8 9 10 11
1 Li :s 0.0242 -0.4611 -4.4969 5.5712
2 Li :s 1.4388 -1.6498 -13.2899 11.7235
3 Li :s 0.7788 0.4354 1.6804 -1.3365
4 Li :pz -0.6155 -0.0362 -2.8472 2.1171
5 Li :pz 0.1772 -0.2843 0.5322 -0.3810
6 Li :dxx -0.7424 -0.1979 1.7187 -1.5585
7 Li :dyy -0.7424 -0.1979 1.7187 -1.5585
8 Li :dzz -0.9089 -0.1020 1.0999 -1.3267
9 H :s 0.1824 -2.9224 -0.9405 -1.0192
10 H :s 0.8299 4.5663 7.8282 -5.3825
11 H :pz 0.1330 -0.0120 1.3361 0.8464
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :px 0.1670 -1.2648 0.1037 -0.5957
2 Li :px 0.8818 0.9374 -0.0215 0.2694
3 Li :dxz -0.0616 0.0772 0.9937 -0.2614
4 H :px 0.0259 -0.0019 0.0077 1.1323
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :py 0.1670 -1.2648 0.1037 -0.5957
2 Li :py 0.8818 0.9374 -0.0215 0.2694
3 Li :dyz -0.0616 0.0772 0.9937 -0.2614
4 H :py 0.0259 -0.0019 0.0077 1.1323
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Li :dxy 1.0000
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 17:20:57 2019
Host name : nazare078.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.8103
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 : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster MP2 energy : -7.2751640737772840
Iter. 1: Coupled cluster CC2 energy : -7.2751613914734596
Iter. 2: Coupled cluster CC2 energy : -7.2752771498872058
Iter. 3: Coupled cluster CC2 energy : -7.2752909562473054
Iter. 4: Coupled cluster CC2 energy : -7.2752914152129664
Iter. 5: Coupled cluster CC2 energy : -7.2752926816806438
Iter. 6: Coupled cluster CC2 energy : -7.2752926670602998
Iter. 7: Coupled cluster CC2 energy : -7.2752926424887230
Iter. 8: Coupled cluster CC2 energy : -7.2752926437218060
CC2 energy converged to within 0.10D-07 is -7.275292643722
Final 2-norm of the CC vector function: 9.31179820D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.2509166233
Total MP2 energy: -7.2751640738
Total CC2 energy: -7.2752926437
+--------------------------------------------+
! 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: 75
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 0.0779444494 2.1209763601
2 0.2161725599 5.8823545828
3 0.2300675402 6.2604562310
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.197348194304947
@@ 1 2 -7.059120083832102
@@ 1 3 -7.045225103509239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3443 %
Double Excitation Contribution : 2.6557 %
||T1||/||T2|| : 6.0543
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 | | 0.906134 |
| 1 1 | 2 1 | 2 | | -0.212487 |
| 1 1 | 3 1 | 3 | | 0.320845 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.096370 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.078779 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.055288 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.038580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.197326
Printed all double excitations greater than 0.032593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1572 %
Double Excitation Contribution : 2.8428 %
||T1||/||T2|| : 5.8461
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 | | 0.286943 |
| 1 1 | 2 1 | 2 | | 0.914930 |
| 1 1 | 3 1 | 3 | | -0.220992 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059261 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.048941 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.054174 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.035786 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.085641 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.046799 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.052680 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.035357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.197137
Printed all double excitations greater than 0.033721
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7689 %
Double Excitation Contribution : 4.2311 %
||T1||/||T2|| : 4.7576
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 | | -0.246579 |
| 1 1 | 2 1 | 2 | | 0.295681 |
| 1 1 | 3 1 | 3 | | 0.895954 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.052456 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.114425 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.105745 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.054516 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.049199 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.045213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.195723
Printed all double excitations greater than 0.041139
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 141
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 0.0474959367 1.2924301819
2 0.1904076549 5.1812558548
3 0.2232426217 6.0747407511
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.227796707022109
@@ 1 2 -7.084884988791287
@@ 1 3 -7.052050022022323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7094 %
Double Excitation Contribution (+/-): 0.0000 % / 0.2906 %
||T1||/||T2|| : 18.5232
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 | | 0.881411 |
| 1 1 | 2 1 | 2 | | -0.363665 |
| 1 1 | 3 1 | 3 | | 0.242752 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.020277 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.013751 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.029824 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.018787 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.018748 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.011365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199709
Printed all double excitations greater than 0.010782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3268 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6732 %
||T1||/||T2|| : 12.1465
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 | | 0.259066 |
| 1 1 | 2 1 | 2 | | 0.854445 |
| 1 1 | 3 1 | 3 | | 0.410435 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057348 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.022197 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.020424 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.029293 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.025393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.016410
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.0747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1680 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8320 %
||T1||/||T2|| : 10.9176
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 | | -0.369107 |
| 1 1 | 2 1 | 2 | | -0.297996 |
| 1 1 | 3 1 | 3 | | 0.868322 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.047590 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.034680 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.039847 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.029991 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.026155 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.018402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199166
Printed all double excitations greater than 0.018243
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
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. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1383489827 3.7646673231
2 0.2370734462 6.4510966295
3 0.4187632835 11.3951286005
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.136943661029216
@@ 2 2 -7.038219197558807
@@ 2 3 -6.856529360216379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6638 %
Double Excitation Contribution : 4.3362 %
||T1||/||T2|| : 4.6970
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 | | 0.872826 |
| 2 1 | 2 1 | 2 | | -0.441209 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116759 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.089145 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.074512 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.052221 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.043668 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.049806 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.045686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.195616
Printed all double excitations greater than 0.041647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2242 %
Double Excitation Contribution : 3.7758 %
||T1||/||T2|| : 5.0482
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 | | 0.436150 |
| 2 1 | 2 1 | 2 | | 0.877980 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.068883 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.064638 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.056995 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.042432 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.088617 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066259 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.068072 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.041481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.196188
Printed all double excitations greater than 0.038863
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5833 %
Double Excitation Contribution : 3.4167 %
||T1||/||T2|| : 5.3167
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 | | -0.982126 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080425 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.064935 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.063798 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.068050 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.043622 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.059401 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.060914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.196554
Printed all double excitations greater than 0.036969
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
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. 45
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0928034256 2.5253096691
2 0.2235759304 6.0838105426
3 0.3725782368 10.1383695490
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.182489218154133
@@ 2 2 -7.051716713308592
@@ 2 3 -6.902714406952929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6858 %
Double Excitation Contribution (+/-): 0.0000 % / 0.3142 %
||T1||/||T2|| : 17.8122
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 | | 0.761259 |
| 2 1 | 2 1 | 2 | | -0.623447 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.026646 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.024659 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.017748 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.018566 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.015538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199686
Printed all double excitations greater than 0.011211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1065 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8935 %
||T1||/||T2|| : 10.5318
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 | | 0.634841 |
| 2 1 | 2 1 | 2 | | 0.758577 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043598 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.038194 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.025393 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.026023 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.021482 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.036285 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030079 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.020130 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.019893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199104
Printed all double excitations greater than 0.018905
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5248 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4752 %
||T1||/||T2|| : 14.4717
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 | | -0.979103 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.040478 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.030714 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.025390 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.019368 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.017138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199524
Printed all double excitations greater than 0.013787
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
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. 5
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1383489827 3.7646673231
2 0.2370734462 6.4510966295
3 0.4187632835 11.3951286005
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.136943661029214
@@ 3 2 -7.038219197558807
@@ 3 3 -6.856529360216379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6638 %
Double Excitation Contribution : 4.3362 %
||T1||/||T2|| : 4.6970
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 | | 0.872826 |
| 3 1 | 2 1 | 2 | | -0.441209 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116759 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.089145 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.074512 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.052221 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.043668 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.049806 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.045686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.195616
Printed all double excitations greater than 0.041647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2242 %
Double Excitation Contribution : 3.7758 %
||T1||/||T2|| : 5.0482
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 | | 0.436150 |
| 3 1 | 2 1 | 2 | | 0.877980 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.068883 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.064638 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.056995 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.042432 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.088617 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066259 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.068072 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.041481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.196188
Printed all double excitations greater than 0.038863
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5833 %
Double Excitation Contribution : 3.4167 %
||T1||/||T2|| : 5.3167
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 | | -0.982126 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080425 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.064935 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.063798 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.068050 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.043622 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.059401 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.060914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.196554
Printed all double excitations greater than 0.036969
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
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. 45
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0928034256 2.5253096691
2 0.2235759304 6.0838105426
3 0.3725782368 10.1383695490
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.182489218154134
@@ 3 2 -7.051716713308592
@@ 3 3 -6.902714406952930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6858 %
Double Excitation Contribution (+/-): 0.0000 % / 0.3142 %
||T1||/||T2|| : 17.8122
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 | | 0.761259 |
| 3 1 | 2 1 | 2 | | -0.623447 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.026646 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.024659 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.017748 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.018566 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.015538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199686
Printed all double excitations greater than 0.011211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1065 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8935 %
||T1||/||T2|| : 10.5318
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 | | 0.634841 |
| 3 1 | 2 1 | 2 | | 0.758577 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043598 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.038194 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.025393 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.026023 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.021482 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.036285 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030079 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.020130 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.019893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199104
Printed all double excitations greater than 0.018905
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5248 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4752 %
||T1||/||T2|| : 14.4717
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 | | -0.979103 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.040478 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.030714 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.025390 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.019368 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.017138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199524
Printed all double excitations greater than 0.013787
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 26
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3921987195 10.6722700443
2 0.6416117459 17.4591437317
3 0.7485806311 20.3699151653
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -6.883093924172779
@@ 4 2 -6.633680897807809
@@ 4 3 -6.526712012610280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1412 %
Double Excitation Contribution : 5.8588 %
||T1||/||T2|| : 4.0085
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 | | 0.970264 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089622 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075078 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.075078 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.082361 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.099992 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.078889 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.084213 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.051811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.970264
Printed all double excitations greater than 0.048410
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6629 %
Double Excitation Contribution : 99.3371 %
||T1||/||T2|| : 0.0817
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 | | 0.081420 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.995822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9991
Printed all single excitations greater than 0.081420
Printed all double excitations greater than 0.199336
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 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 | 2 1 1 1 | 2 1 | 2 | -0.707103 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.707111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3859518215 10.5022833012
2 0.6397422443 17.4082720051
3 0.7485838765 20.3700034770
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -6.889340822226881
@@ 4 2 -6.635550399416224
@@ 4 3 -6.526708767217029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5550 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4450 %
||T1||/||T2|| : 14.9565
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 | | 0.997772 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.037617 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.032396 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.026978 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.021647 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.021343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.997772
Printed all double excitations greater than 0.013342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4083 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 : 20.3700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0037 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9963 %
||T1||/||T2|| : 0.0060
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 | | -0.006049 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.999981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001210
Printed all double excitations greater than 0.199996
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster RSTAR energy : -7.2752926437218060
Iter. 1: Coupled cluster CCSD energy : -7.2827259029338549
Iter. 2: Coupled cluster CCSD energy : -7.2873324027214501
Iter. 3: Coupled cluster CCSD energy : -7.2876504653919492
Iter. 4: Coupled cluster CCSD energy : -7.2878696359811830
Iter. 5: Coupled cluster CCSD energy : -7.2878612854995151
Iter. 6: Coupled cluster CCSD energy : -7.2878983616672368
Iter. 7: Coupled cluster CCSD energy : -7.2879114285951045
Iter. 8: Coupled cluster CCSD energy : -7.2879073930922287
Iter. 9: Coupled cluster CCSD energy : -7.2879080573421291
Iter. 10: Coupled cluster CCSD energy : -7.2879084879478135
Iter. 11: Coupled cluster CCSD energy : -7.2879085319521737
Iter. 12: Coupled cluster CCSD energy : -7.2879085024096950
Iter. 13: Coupled cluster CCSD energy : -7.2879084996169849
CCSD energy converged to within 0.10D-07 is -7.287908499617
Final 2-norm of the CC vector function: 1.90325780D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.2509166233
Total RSTAR energy: -7.2752926437
Total CCSD energy: -7.2879084996
+--------------------------------------------+
! 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: 75
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 0.0697163773 1.8970791287
2 0.2089808884 5.6866592456
3 0.2198920127 5.9835660431
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.218192122306706
@@ 1 2 -7.078927611261974
@@ 1 3 -7.068016486885912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4437 %
Double Excitation Contribution : 11.5563 %
||T1||/||T2|| : 2.7665
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 | | 0.866252 |
| 1 1 | 2 1 | 2 | | -0.200683 |
| 1 1 | 3 1 | 3 | | 0.300150 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.191048 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.188774 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.128432 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.082411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.188089
Printed all double excitations greater than 0.067989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0230 %
Double Excitation Contribution : 9.9770 %
||T1||/||T2|| : 3.0038
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 | | 0.222860 |
| 1 1 | 2 1 | 2 | | 0.921236 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066352 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.150687 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.179271 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.101083 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.086486 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.111983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.189761
Printed all double excitations greater than 0.063173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3710 %
Double Excitation Contribution : 13.6290 %
||T1||/||T2|| : 2.5174
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 | | -0.265484 |
| 1 1 | 3 1 | 3 | | 0.881666 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.083655 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.112303 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.205202 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.168413 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.114585 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.077585 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.109796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.185872
Printed all double excitations greater than 0.073835
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 141
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 0.0516327797 1.4049994059
2 0.1851723813 5.0387968121
3 0.2168557553 5.9009452757
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.236275719930248
@@ 1 2 -7.102736118337072
@@ 1 3 -7.071052744312349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1325 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8675 %
||T1||/||T2|| : 10.6899
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 | | 0.887411 |
| 1 1 | 2 1 | 2 | | -0.341863 |
| 1 1 | 3 1 | 3 | | 0.248828 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041270 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.022109 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048991 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.031302 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.035417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.018628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9273 %
Double Excitation Contribution (+/-): 0.0000 % / 3.0727 %
||T1||/||T2|| : 5.6164
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 | | 0.218106 |
| 1 1 | 2 1 | 2 | | 0.869729 |
| 1 1 | 3 1 | 3 | | 0.373329 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.128110 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.046465 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.039410 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045213 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.037682 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.055094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196903
Printed all double excitations greater than 0.035058
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7132 %
Double Excitation Contribution (+/-): 0.0000 % / 3.2868 %
||T1||/||T2|| : 5.4244
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 | | -0.352793 |
| 1 1 | 2 1 | 2 | | -0.276624 |
| 1 1 | 3 1 | 3 | | 0.868834 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.076542 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.097390 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.039216 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.078245 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.057660 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.038512 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.048744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.196686
Printed all double excitations greater than 0.036259
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
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 0.1263800909 3.4389772093
2 0.2295091177 6.2452607818
3 0.3696179980 10.0578173542
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.161528408739812
@@ 2 2 -7.058399381903818
@@ 2 3 -6.918290501627400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4805 %
Double Excitation Contribution : 15.5195 %
||T1||/||T2|| : 2.3331
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 | | 0.818267 |
| 2 1 | 2 1 | 2 | | -0.418463 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.223448 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.176059 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121846 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110383 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133181 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.089080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.183827
Printed all double excitations greater than 0.078790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7729 %
Double Excitation Contribution : 13.2271 %
||T1||/||T2|| : 2.5613
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 | | 0.425871 |
| 2 1 | 2 1 | 2 | | 0.827781 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093786 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.101598 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.212599 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.146133 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.123442 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.094694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.186304
Printed all double excitations greater than 0.072738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.4583 %
Double Excitation Contribution : 90.5417 %
||T1||/||T2|| : 0.3232
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 | | 0.195860 |
| 2 1 | 2 1 | 2 | | -0.198479 |
| 2 1 | 3 1 | 3 | | 0.122789 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.531793 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.210739 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.202527 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.533639 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.327550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9236
Printed all single excitations greater than 0.061509
Printed all double excitations greater than 0.190307
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
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 0.0939260299 2.5558572877
2 0.2167313565 5.8975602127
3 0.3202070628 8.7132774134
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.193982469688943
@@ 2 2 -7.071177143093604
@@ 2 3 -6.967701436788572
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0999 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9001 %
||T1||/||T2|| : 7.1853
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 | | 0.772509 |
| 2 1 | 2 1 | 2 | | -0.599424 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.075709 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062617 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040272 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.030451 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.039377 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.046009 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.034779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198091
Printed all double excitations greater than 0.027569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6082 %
Double Excitation Contribution (+/-): 0.0000 % / 3.3918 %
||T1||/||T2|| : 5.3369
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 | | 0.587841 |
| 2 1 | 2 1 | 2 | | 0.779731 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.087109 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.073207 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046728 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.055110 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.076564 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.063432 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.196579
Printed all double excitations greater than 0.036834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.1321 %
Double Excitation Contribution (+/-): 0.0000 % / 87.8679 %
||T1||/||T2|| : 0.3716
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 | | 0.304792 |
| 2 1 | 2 1 | 2 | | -0.157552 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.512355 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.243721 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.197378 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.545458 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.250745 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.224529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.069662
Printed all double excitations greater than 0.187476
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
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 0.1263800909 3.4389772093
2 0.2295091177 6.2452607818
3 0.3696179980 10.0578173542
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.161528408739811
@@ 3 2 -7.058399381903818
@@ 3 3 -6.918290501627398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4805 %
Double Excitation Contribution : 15.5195 %
||T1||/||T2|| : 2.3331
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 | | 0.818267 |
| 3 1 | 2 1 | 2 | | -0.418463 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.223448 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.176059 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121846 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110383 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133181 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.089080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.183827
Printed all double excitations greater than 0.078790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7729 %
Double Excitation Contribution : 13.2271 %
||T1||/||T2|| : 2.5613
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 | | 0.425871 |
| 3 1 | 2 1 | 2 | | 0.827781 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093786 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.101598 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.212599 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.146133 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.123442 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.094694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.186304
Printed all double excitations greater than 0.072738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.4583 %
Double Excitation Contribution : 90.5417 %
||T1||/||T2|| : 0.3232
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 | | 0.195860 |
| 3 1 | 2 1 | 2 | | -0.198479 |
| 3 1 | 3 1 | 3 | | 0.122789 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.531793 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.210739 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.202527 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.533639 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.327550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9236
Printed all single excitations greater than 0.061509
Printed all double excitations greater than 0.190307
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
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 0.0939260299 2.5558572877
2 0.2167313565 5.8975602127
3 0.3202070628 8.7132774134
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.193982469688942
@@ 3 2 -7.071177143093605
@@ 3 3 -6.967701436788571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0999 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9001 %
||T1||/||T2|| : 7.1853
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 | | 0.772509 |
| 3 1 | 2 1 | 2 | | -0.599424 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.075709 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062617 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040272 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.030451 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.039377 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.046009 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.034779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198091
Printed all double excitations greater than 0.027569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6082 %
Double Excitation Contribution (+/-): 0.0000 % / 3.3918 %
||T1||/||T2|| : 5.3369
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 | | 0.587841 |
| 3 1 | 2 1 | 2 | | 0.779731 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.087109 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.073207 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046728 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.055110 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.076564 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.063432 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.196579
Printed all double excitations greater than 0.036834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.1321 %
Double Excitation Contribution (+/-): 0.0000 % / 87.8679 %
||T1||/||T2|| : 0.3716
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 | | 0.304792 |
| 3 1 | 2 1 | 2 | | -0.157552 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.512355 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.243721 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.197378 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.545458 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.250745 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.224529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.069662
Printed all double excitations greater than 0.187476
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 26
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 0.3400587960 9.2534705520
2 0.4171179306 11.3503562701
3 0.4991784845 13.5833375305
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -6.947849703615317
@@ 4 2 -6.870790569028553
@@ 4 3 -6.788730015138131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.5498 %
Double Excitation Contribution : 58.4502 %
||T1||/||T2|| : 0.8431
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 | | 0.644591 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.331877 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.357416 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.357416 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.348475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.644591
Printed all double excitations greater than 0.152905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.7534 %
Double Excitation Contribution : 58.2466 %
||T1||/||T2|| : 0.8467
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 | | 0.646169 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.361519 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.320126 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.320126 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | 0.199429 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.299261 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.213525 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.171108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.646169
Printed all double excitations greater than 0.152639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 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 | 2 1 1 1 | 2 1 | 2 | -0.672040 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.672041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51
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 0.3575031573 9.7281557684
2 0.3785012462 10.2995428346
3 0.5040554398 13.7160462355
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -6.930405342358870
@@ 4 2 -6.909407253406123
@@ 4 3 -6.783853059818750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7282 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 | 0.465700 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.481691 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.481691 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.444909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7866 %
Double Excitation Contribution (+/-): 0.0000 % / 3.2134 %
||T1||/||T2|| : 5.4881
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 | | 0.983802 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.115207 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.092160 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.061903 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.037595 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.056703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9990
Printed all single excitations greater than 0.983802
Printed all double excitations greater than 0.035852
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9113 %
Double Excitation Contribution (+/-): 0.0000 % / 99.0887 %
||T1||/||T2|| : 0.0959
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 | | -0.095464 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.668077 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.668075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.019093
Printed all double excitations greater than 0.199087
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster RSTAR energy : -7.2879084996169849
Iter. 1: Coupled cluster CC3 energy : -7.2879085044235641
CC3 energy converged to within 0.10D-07 is -7.287908504424
Final 2-norm of the CC vector function: 1.23567803D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.2509166233
Total RSTAR energy: -7.2879084996
Total CC3 energy: -7.2879085044
+--------------------------------------------+
! 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: 75
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= 0.219892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0697163904 1.8970794838
2 0.2089808947 5.6866594188
3 0.2198920180 5.9835661865
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.218192114063396
@@ 1 2 -7.078927609702671
@@ 1 3 -7.068016486424657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4437 %
Double Excitation Contribution : 11.5563 %
||T1||/||T2|| : 2.7665
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 | | 0.866252 |
| 1 1 | 2 1 | 2 | | -0.200683 |
| 1 1 | 3 1 | 3 | | 0.300150 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.191048 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.188774 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.128432 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.082411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.188089
Printed all double excitations greater than 0.067989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0230 %
Double Excitation Contribution : 9.9770 %
||T1||/||T2|| : 3.0038
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 | | 0.222860 |
| 1 1 | 2 1 | 2 | | 0.921236 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066352 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.150687 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.179271 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.101083 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.086486 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.111983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.189761
Printed all double excitations greater than 0.063173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3710 %
Double Excitation Contribution : 13.6290 %
||T1||/||T2|| : 2.5174
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 | | -0.265484 |
| 1 1 | 3 1 | 3 | | 0.881666 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.083655 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.112303 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.205202 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.168413 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.114585 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.077585 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.109796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.185872
Printed all double excitations greater than 0.073835
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= 0.219892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.069716 1.897079
2 0.208981 5.686659
3 0.219892 5.983566
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 -7.068016486424657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4437 %
Double Excitation Contribution : 11.5563 %
||T1||/||T2|| : 2.7665
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 | | 0.866252 |
| 1 1 | 2 1 | 2 | | -0.200683 |
| 1 1 | 3 1 | 3 | | 0.300150 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.191048 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.188774 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.128432 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.082411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.188089
Printed all double excitations greater than 0.067989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0230 %
Double Excitation Contribution : 9.9770 %
||T1||/||T2|| : 3.0038
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 | | 0.222860 |
| 1 1 | 2 1 | 2 | | 0.921236 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066352 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.150687 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.179271 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.101083 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.086486 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.111983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.189761
Printed all double excitations greater than 0.063173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3710 %
Double Excitation Contribution : 13.6290 %
||T1||/||T2|| : 2.5174
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 | | -0.265484 |
| 1 1 | 3 1 | 3 | | 0.881666 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.083655 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.112303 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.205202 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.168413 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.114585 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.077585 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.109796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.185872
Printed all double excitations greater than 0.073835
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= 0.208981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.069716 1.897079
2 0.208981 5.686659
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 -7.078927609702671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4437 %
Double Excitation Contribution : 11.5563 %
||T1||/||T2|| : 2.7665
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 | | 0.866252 |
| 1 1 | 2 1 | 2 | | -0.200683 |
| 1 1 | 3 1 | 3 | | 0.300150 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.191048 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.188774 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.128432 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.082411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.188089
Printed all double excitations greater than 0.067989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0230 %
Double Excitation Contribution : 9.9770 %
||T1||/||T2|| : 3.0038
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 | | 0.222860 |
| 1 1 | 2 1 | 2 | | 0.921236 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066352 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.150687 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.179271 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.101083 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.086486 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.111983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.189761
Printed all double excitations greater than 0.063173
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.069716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.069716 1.897079
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 -7.218192114063396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4437 %
Double Excitation Contribution : 11.5563 %
||T1||/||T2|| : 2.7665
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 | | 0.866252 |
| 1 1 | 2 1 | 2 | | -0.200683 |
| 1 1 | 3 1 | 3 | | 0.300150 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.191048 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.188774 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.128432 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.082411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.188089
Printed all double excitations greater than 0.067989
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 141
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= 0.216856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0516327818 1.4049994627
2 0.1851723913 5.0387970842
3 0.2168557650 5.9009455388
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.236275722647215
@@ 1 2 -7.102736113141899
@@ 1 3 -7.071052739452964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1325 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8675 %
||T1||/||T2|| : 10.6899
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 | | 0.887411 |
| 1 1 | 2 1 | 2 | | -0.341863 |
| 1 1 | 3 1 | 3 | | 0.248828 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041270 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.022109 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048991 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.031302 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.035417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.018628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9273 %
Double Excitation Contribution (+/-): 0.0000 % / 3.0727 %
||T1||/||T2|| : 5.6164
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 | | 0.218106 |
| 1 1 | 2 1 | 2 | | 0.869729 |
| 1 1 | 3 1 | 3 | | 0.373329 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.128110 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.046465 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.039410 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045213 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.037682 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.055094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196903
Printed all double excitations greater than 0.035058
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7132 %
Double Excitation Contribution (+/-): 0.0000 % / 3.2868 %
||T1||/||T2|| : 5.4244
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 | | -0.352793 |
| 1 1 | 2 1 | 2 | | -0.276624 |
| 1 1 | 3 1 | 3 | | 0.868834 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.076542 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.097390 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.039216 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.078245 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.057660 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.038512 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.048744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.196686
Printed all double excitations greater than 0.036259
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= 0.216856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.051633 1.404999
2 0.185172 5.038797
3 0.216856 5.900946
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 -7.071052739452964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1325 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8675 %
||T1||/||T2|| : 10.6899
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 | | 0.887411 |
| 1 1 | 2 1 | 2 | | -0.341863 |
| 1 1 | 3 1 | 3 | | 0.248828 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041270 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.022109 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048991 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.031302 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.035417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.018628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9273 %
Double Excitation Contribution (+/-): 0.0000 % / 3.0727 %
||T1||/||T2|| : 5.6164
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 | | 0.218106 |
| 1 1 | 2 1 | 2 | | 0.869729 |
| 1 1 | 3 1 | 3 | | 0.373329 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.128110 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.046465 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.039410 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045213 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.037682 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.055094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196903
Printed all double excitations greater than 0.035058
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7132 %
Double Excitation Contribution (+/-): 0.0000 % / 3.2868 %
||T1||/||T2|| : 5.4244
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 | | -0.352793 |
| 1 1 | 2 1 | 2 | | -0.276624 |
| 1 1 | 3 1 | 3 | | 0.868834 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.076542 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.097390 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.039216 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.078245 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.057660 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.038512 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.048744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.196686
Printed all double excitations greater than 0.036259
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= 0.185172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.051633 1.404999
2 0.185172 5.038797
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 -7.102736113141899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1325 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8675 %
||T1||/||T2|| : 10.6899
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 | | 0.887411 |
| 1 1 | 2 1 | 2 | | -0.341863 |
| 1 1 | 3 1 | 3 | | 0.248828 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041270 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.022109 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048991 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.031302 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.035417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.018628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9273 %
Double Excitation Contribution (+/-): 0.0000 % / 3.0727 %
||T1||/||T2|| : 5.6164
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 | | 0.218106 |
| 1 1 | 2 1 | 2 | | 0.869729 |
| 1 1 | 3 1 | 3 | | 0.373329 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.128110 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.046465 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.039410 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045213 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.037682 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.055094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196903
Printed all double excitations greater than 0.035058
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.051633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.051633 1.404999
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 -7.236275722647215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1325 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8675 %
||T1||/||T2|| : 10.6899
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 | | 0.887411 |
| 1 1 | 2 1 | 2 | | -0.341863 |
| 1 1 | 3 1 | 3 | | 0.248828 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041270 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.022109 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048991 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.031302 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.035417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.018628
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
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= 0.369618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1263800962 3.4389773532
2 0.2295091221 6.2452609023
3 0.3696180004 10.0578174196
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.161528408258141
@@ 2 2 -7.058399382281275
@@ 2 3 -6.918290504031500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4805 %
Double Excitation Contribution : 15.5195 %
||T1||/||T2|| : 2.3331
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 | | 0.818267 |
| 2 1 | 2 1 | 2 | | -0.418463 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.223448 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.176059 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121846 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110383 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133181 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.089080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.183826
Printed all double excitations greater than 0.078790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7729 %
Double Excitation Contribution : 13.2271 %
||T1||/||T2|| : 2.5613
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 | | 0.425871 |
| 2 1 | 2 1 | 2 | | 0.827781 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093785 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.101598 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.212599 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.146133 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.123442 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.094694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.186304
Printed all double excitations greater than 0.072738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.4583 %
Double Excitation Contribution : 90.5417 %
||T1||/||T2|| : 0.3232
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 | | 0.195860 |
| 2 1 | 2 1 | 2 | | -0.198479 |
| 2 1 | 3 1 | 3 | | 0.122789 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.531793 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.210739 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.202527 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.533639 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.327550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9236
Printed all single excitations greater than 0.061509
Printed all double excitations greater than 0.190307
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= 0.369618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126380 3.438977
2 0.229509 6.245261
3 0.369618 10.057817
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 -6.918290504031500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4805 %
Double Excitation Contribution : 15.5195 %
||T1||/||T2|| : 2.3331
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 | | 0.818267 |
| 2 1 | 2 1 | 2 | | -0.418463 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.223448 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.176059 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121846 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110383 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133181 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.089080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.183826
Printed all double excitations greater than 0.078790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7729 %
Double Excitation Contribution : 13.2271 %
||T1||/||T2|| : 2.5613
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 | | 0.425871 |
| 2 1 | 2 1 | 2 | | 0.827781 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093785 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.101598 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.212599 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.146133 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.123442 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.094694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.186304
Printed all double excitations greater than 0.072738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.4583 %
Double Excitation Contribution : 90.5417 %
||T1||/||T2|| : 0.3232
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 | | 0.195860 |
| 2 1 | 2 1 | 2 | | -0.198479 |
| 2 1 | 3 1 | 3 | | 0.122789 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.531793 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.210739 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.202527 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.533639 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.327550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9236
Printed all single excitations greater than 0.061509
Printed all double excitations greater than 0.190307
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= 0.229509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126380 3.438977
2 0.229509 6.245261
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 -7.058399382281276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4805 %
Double Excitation Contribution : 15.5195 %
||T1||/||T2|| : 2.3331
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 | | 0.818267 |
| 2 1 | 2 1 | 2 | | -0.418463 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.223448 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.176059 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121846 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110383 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133181 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.089080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.183826
Printed all double excitations greater than 0.078790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7729 %
Double Excitation Contribution : 13.2271 %
||T1||/||T2|| : 2.5613
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 | | 0.425871 |
| 2 1 | 2 1 | 2 | | 0.827781 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093785 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.101598 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.212599 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.146133 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.123442 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.094694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.186304
Printed all double excitations greater than 0.072738
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.126380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126380 3.438977
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 -7.161528408258141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4805 %
Double Excitation Contribution : 15.5195 %
||T1||/||T2|| : 2.3331
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 | | 0.818267 |
| 2 1 | 2 1 | 2 | | -0.418463 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.223448 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.176059 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121846 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110383 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133181 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.089080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.183826
Printed all double excitations greater than 0.078790
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
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= 0.320207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0939260341 2.5558574018
2 0.2167313662 5.8975604750
3 0.3202070664 8.7132775101
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.193982470301356
@@ 2 2 -7.071177138262750
@@ 2 3 -6.967701438039792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0999 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9001 %
||T1||/||T2|| : 7.1853
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 | | 0.772509 |
| 2 1 | 2 1 | 2 | | -0.599424 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.075709 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062617 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040272 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.030451 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.039377 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.046009 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.034779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198091
Printed all double excitations greater than 0.027569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6082 %
Double Excitation Contribution (+/-): 0.0000 % / 3.3918 %
||T1||/||T2|| : 5.3369
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 | | 0.587841 |
| 2 1 | 2 1 | 2 | | 0.779731 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.087109 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.073207 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046728 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.055110 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.076564 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.063432 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.196579
Printed all double excitations greater than 0.036834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.1321 %
Double Excitation Contribution (+/-): 0.0000 % / 87.8679 %
||T1||/||T2|| : 0.3716
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 | | 0.304792 |
| 2 1 | 2 1 | 2 | | -0.157552 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.512355 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.243721 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.197378 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.545458 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.250745 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.224529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.069662
Printed all double excitations greater than 0.187476
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= 0.320207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093926 2.555857
2 0.216731 5.897560
3 0.320207 8.713278
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 -6.967701438039792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0999 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9001 %
||T1||/||T2|| : 7.1853
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 | | 0.772509 |
| 2 1 | 2 1 | 2 | | -0.599424 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.075709 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062617 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040272 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.030451 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.039377 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.046009 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.034779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198091
Printed all double excitations greater than 0.027569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6082 %
Double Excitation Contribution (+/-): 0.0000 % / 3.3918 %
||T1||/||T2|| : 5.3369
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 | | 0.587841 |
| 2 1 | 2 1 | 2 | | 0.779731 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.087109 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.073207 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046728 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.055110 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.076564 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.063432 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.196579
Printed all double excitations greater than 0.036834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.1321 %
Double Excitation Contribution (+/-): 0.0000 % / 87.8679 %
||T1||/||T2|| : 0.3716
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 | | 0.304792 |
| 2 1 | 2 1 | 2 | | -0.157552 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.512355 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.243721 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.197378 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.545458 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.250745 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.224529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.069662
Printed all double excitations greater than 0.187476
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= 0.216731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093926 2.555857
2 0.216731 5.897560
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 -7.071177138262750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0999 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9001 %
||T1||/||T2|| : 7.1853
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 | | 0.772509 |
| 2 1 | 2 1 | 2 | | -0.599424 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.075709 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062617 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040272 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.030451 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.039377 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.046009 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.034779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198091
Printed all double excitations greater than 0.027569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6082 %
Double Excitation Contribution (+/-): 0.0000 % / 3.3918 %
||T1||/||T2|| : 5.3369
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 | | 0.587841 |
| 2 1 | 2 1 | 2 | | 0.779731 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.087109 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.073207 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046728 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.055110 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.076564 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.063432 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.196579
Printed all double excitations greater than 0.036834
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.093926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093926 2.555857
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 -7.193982470301355
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0999 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9001 %
||T1||/||T2|| : 7.1853
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 | | 0.772509 |
| 2 1 | 2 1 | 2 | | -0.599424 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.075709 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062617 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040272 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.030451 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.039377 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.046009 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.034779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198091
Printed all double excitations greater than 0.027569
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
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= 0.369618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1263800962 3.4389773532
2 0.2295091221 6.2452609023
3 0.3696180004 10.0578174196
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.161528408258141
@@ 3 2 -7.058399382281275
@@ 3 3 -6.918290504031500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4805 %
Double Excitation Contribution : 15.5195 %
||T1||/||T2|| : 2.3331
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 | | 0.818267 |
| 3 1 | 2 1 | 2 | | -0.418463 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.223448 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.176059 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121846 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110383 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133181 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.089080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.183826
Printed all double excitations greater than 0.078790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7729 %
Double Excitation Contribution : 13.2271 %
||T1||/||T2|| : 2.5613
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 | | 0.425871 |
| 3 1 | 2 1 | 2 | | 0.827781 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093785 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.101598 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.212599 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.146133 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.123442 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.094694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.186304
Printed all double excitations greater than 0.072738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.4583 %
Double Excitation Contribution : 90.5417 %
||T1||/||T2|| : 0.3232
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 | | 0.195860 |
| 3 1 | 2 1 | 2 | | -0.198479 |
| 3 1 | 3 1 | 3 | | 0.122789 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.531793 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.210739 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.202527 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.533639 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.327550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9236
Printed all single excitations greater than 0.061509
Printed all double excitations greater than 0.190307
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= 0.369618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126380 3.438977
2 0.229509 6.245261
3 0.369618 10.057817
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 -6.918290504031499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4805 %
Double Excitation Contribution : 15.5195 %
||T1||/||T2|| : 2.3331
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 | | 0.818267 |
| 3 1 | 2 1 | 2 | | -0.418463 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.223448 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.176059 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121846 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110383 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133181 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.089080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.183826
Printed all double excitations greater than 0.078790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7729 %
Double Excitation Contribution : 13.2271 %
||T1||/||T2|| : 2.5613
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 | | 0.425871 |
| 3 1 | 2 1 | 2 | | 0.827781 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093785 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.101598 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.212599 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.146133 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.123442 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.094694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.186304
Printed all double excitations greater than 0.072738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.4583 %
Double Excitation Contribution : 90.5417 %
||T1||/||T2|| : 0.3232
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 | | 0.195860 |
| 3 1 | 2 1 | 2 | | -0.198479 |
| 3 1 | 3 1 | 3 | | 0.122789 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.531793 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.210739 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.202527 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.533639 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.327550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9236
Printed all single excitations greater than 0.061509
Printed all double excitations greater than 0.190307
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= 0.229509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126380 3.438977
2 0.229509 6.245261
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 -7.058399382281275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4805 %
Double Excitation Contribution : 15.5195 %
||T1||/||T2|| : 2.3331
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 | | 0.818267 |
| 3 1 | 2 1 | 2 | | -0.418463 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.223448 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.176059 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121846 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110383 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133181 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.089080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.183826
Printed all double excitations greater than 0.078790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7729 %
Double Excitation Contribution : 13.2271 %
||T1||/||T2|| : 2.5613
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 | | 0.425871 |
| 3 1 | 2 1 | 2 | | 0.827781 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093785 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.101598 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.212599 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.146133 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.123442 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.094694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.186304
Printed all double excitations greater than 0.072738
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.126380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126380 3.438977
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 -7.161528408258141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4805 %
Double Excitation Contribution : 15.5195 %
||T1||/||T2|| : 2.3331
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 | | 0.818267 |
| 3 1 | 2 1 | 2 | | -0.418463 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.223448 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.176059 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121846 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110383 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133181 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.089080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.183826
Printed all double excitations greater than 0.078790
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
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= 0.320207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0939260341 2.5558574018
2 0.2167313662 5.8975604750
3 0.3202070664 8.7132775101
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.193982470301355
@@ 3 2 -7.071177138262749
@@ 3 3 -6.967701438039792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0999 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9001 %
||T1||/||T2|| : 7.1853
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 | | 0.772509 |
| 3 1 | 2 1 | 2 | | -0.599424 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.075709 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062617 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040272 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.030451 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.039377 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.046009 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.034779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198091
Printed all double excitations greater than 0.027569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6082 %
Double Excitation Contribution (+/-): 0.0000 % / 3.3918 %
||T1||/||T2|| : 5.3369
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 | | 0.587841 |
| 3 1 | 2 1 | 2 | | 0.779731 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.087109 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.073207 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046728 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.055110 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.076564 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.063432 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.196579
Printed all double excitations greater than 0.036834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.1321 %
Double Excitation Contribution (+/-): 0.0000 % / 87.8679 %
||T1||/||T2|| : 0.3716
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 | | 0.304792 |
| 3 1 | 2 1 | 2 | | -0.157552 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.512355 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.243721 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.197378 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.545458 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.250745 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.224529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.069662
Printed all double excitations greater than 0.187476
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= 0.320207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093926 2.555857
2 0.216731 5.897560
3 0.320207 8.713278
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 -6.967701438039792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0999 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9001 %
||T1||/||T2|| : 7.1853
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 | | 0.772509 |
| 3 1 | 2 1 | 2 | | -0.599424 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.075709 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062617 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040272 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.030451 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.039377 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.046009 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.034779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198091
Printed all double excitations greater than 0.027569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6082 %
Double Excitation Contribution (+/-): 0.0000 % / 3.3918 %
||T1||/||T2|| : 5.3369
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 | | 0.587841 |
| 3 1 | 2 1 | 2 | | 0.779731 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.087109 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.073207 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046728 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.055110 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.076564 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.063432 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.196579
Printed all double excitations greater than 0.036834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.1321 %
Double Excitation Contribution (+/-): 0.0000 % / 87.8679 %
||T1||/||T2|| : 0.3716
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 | | 0.304792 |
| 3 1 | 2 1 | 2 | | -0.157552 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.512355 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.243721 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.197378 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.545458 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.250745 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.224529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.069662
Printed all double excitations greater than 0.187476
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= 0.216731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093926 2.555857
2 0.216731 5.897560
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 -7.071177138262749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0999 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9001 %
||T1||/||T2|| : 7.1853
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 | | 0.772509 |
| 3 1 | 2 1 | 2 | | -0.599424 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.075709 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062617 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040272 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.030451 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.039377 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.046009 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.034779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198091
Printed all double excitations greater than 0.027569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6082 %
Double Excitation Contribution (+/-): 0.0000 % / 3.3918 %
||T1||/||T2|| : 5.3369
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 | | 0.587841 |
| 3 1 | 2 1 | 2 | | 0.779731 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.087109 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.073207 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046728 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.055110 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.076564 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.063432 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.196579
Printed all double excitations greater than 0.036834
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.093926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093926 2.555857
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 -7.193982470301355
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0999 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9001 %
||T1||/||T2|| : 7.1853
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 | | 0.772509 |
| 3 1 | 2 1 | 2 | | -0.599424 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.075709 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062617 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040272 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.030451 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.039377 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.046009 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.034779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198091
Printed all double excitations greater than 0.027569
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 26
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= 0.499178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3400587998 9.2534706557
2 0.4171179363 11.3503564252
3 0.4991784893 13.5833376613
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -6.947849704611164
@@ 4 2 -6.870790568134801
@@ 4 3 -6.788730015138168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.5498 %
Double Excitation Contribution : 58.4502 %
||T1||/||T2|| : 0.8431
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 | | 0.644591 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.331877 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.357416 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.357416 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.348475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.644591
Printed all double excitations greater than 0.152905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.7534 %
Double Excitation Contribution : 58.2466 %
||T1||/||T2|| : 0.8467
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 | | 0.646169 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.361519 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.320126 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.320126 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | 0.199429 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.299261 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.213525 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.171108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.646169
Printed all double excitations greater than 0.152639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 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 | 2 1 1 1 | 2 1 | 2 | -0.672040 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.672041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
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= 0.499178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340059 9.253471
2 0.417118 11.350356
3 0.499178 13.583338
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -6.788730015138167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.5498 %
Double Excitation Contribution : 58.4502 %
||T1||/||T2|| : 0.8431
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 | | 0.644591 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.331877 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.357416 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.357416 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.348475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.644591
Printed all double excitations greater than 0.152905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.7534 %
Double Excitation Contribution : 58.2466 %
||T1||/||T2|| : 0.8467
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 | | 0.646169 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.361519 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.320126 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.320126 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | 0.199429 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.299261 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.213525 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.171108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.646169
Printed all double excitations greater than 0.152639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 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 | 2 1 1 1 | 2 1 | 2 | -0.672040 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.672041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
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= 0.417118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340059 9.253471
2 0.417118 11.350356
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 -6.870790568134800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.5498 %
Double Excitation Contribution : 58.4502 %
||T1||/||T2|| : 0.8431
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 | | 0.644591 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.331877 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.357416 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.357416 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.348475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.644591
Printed all double excitations greater than 0.152905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.7534 %
Double Excitation Contribution : 58.2466 %
||T1||/||T2|| : 0.8467
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 | | 0.646169 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.361519 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.320126 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.320126 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | 0.199429 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.299261 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.213525 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.171108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.646169
Printed all double excitations greater than 0.152639
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.340059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340059 9.253471
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 -6.947849704611164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.5498 %
Double Excitation Contribution : 58.4502 %
||T1||/||T2|| : 0.8431
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 | | 0.644591 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.331877 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.357416 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.357416 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.348475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.644591
Printed all double excitations greater than 0.152905
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51
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= 0.504055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3575031621 9.7281558992
2 0.3785012555 10.2995430872
3 0.5040554446 13.7160463663
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -6.930405342358905
@@ 4 2 -6.909407248929130
@@ 4 3 -6.783853059816162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7282 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 | 0.465700 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.481691 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.481691 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.444909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7866 %
Double Excitation Contribution (+/-): 0.0000 % / 3.2134 %
||T1||/||T2|| : 5.4881
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 | | 0.983802 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.115207 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.092160 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.061903 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.037595 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.056703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9990
Printed all single excitations greater than 0.983802
Printed all double excitations greater than 0.035852
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9113 %
Double Excitation Contribution (+/-): 0.0000 % / 99.0887 %
||T1||/||T2|| : 0.0959
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 | | -0.095464 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.668077 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.668075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.095464
Printed all double excitations greater than 0.199087
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= 0.504055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357503 9.728156
2 0.378501 10.299543
3 0.504055 13.716046
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -6.783853059816162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7282 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 | 0.465700 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.481691 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.481691 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.444909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7866 %
Double Excitation Contribution (+/-): 0.0000 % / 3.2134 %
||T1||/||T2|| : 5.4881
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 | | 0.983802 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.115207 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.092160 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.061903 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.037595 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.056703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9990
Printed all single excitations greater than 0.983802
Printed all double excitations greater than 0.035852
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9113 %
Double Excitation Contribution (+/-): 0.0000 % / 99.0887 %
||T1||/||T2|| : 0.0959
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 | | -0.095464 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.668077 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.668075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.019093
Printed all double excitations greater than 0.199087
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= 0.378501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357503 9.728156
2 0.378501 10.299543
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 -6.909407248929130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7282 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 | 0.465700 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.481691 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.481691 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.444909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7866 %
Double Excitation Contribution (+/-): 0.0000 % / 3.2134 %
||T1||/||T2|| : 5.4881
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 | | 0.983802 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.115207 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.092160 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.061903 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.037595 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.056703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9990
Printed all single excitations greater than 0.983802
Printed all double excitations greater than 0.035852
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.357503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357503 9.728156
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 -6.930405342358905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7282 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 | 0.465700 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.481691 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.481691 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.444909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.2509166233
Total MP2 energy: -7.2751640738
Total CC2 energy: -7.2752926437
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0779444 | 2.12098 | 17106.829 | 97.34 |
| ^1A1 | 2 | 0.2161726 | 5.88235 | 47444.392 | 97.16 |
| ^1A1 | 3 | 0.2300675 | 6.26046 | 50493.988 | 95.77 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0474959 | 1.29243 | 10424.153 | 99.71 |
| ^3A1 | 2 | 0.1904077 | 5.18126 | 41789.649 | 99.33 |
| ^3A1 | 3 | 0.2232426 | 6.07474 | 48996.092 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1383490 | 3.76467 | 30364.092 | 95.66 |
| ^1B1 | 2 | 0.2370734 | 6.45110 | 52031.607 | 96.22 |
| ^1B1 | 3 | 0.4187633 | 11.39513 | 91907.916 | 96.58 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.0928034 | 2.52531 | 20367.997 | 99.69 |
| ^3B1 | 2 | 0.2235759 | 6.08381 | 49069.244 | 99.11 |
| ^3B1 | 3 | 0.3725782 | 10.13837 | 81771.470 | 99.52 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1383490 | 3.76467 | 30364.092 | 95.66 |
| ^1B2 | 2 | 0.2370734 | 6.45110 | 52031.607 | 96.22 |
| ^1B2 | 3 | 0.4187633 | 11.39513 | 91907.916 | 96.58 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.0928034 | 2.52531 | 20367.997 | 99.69 |
| ^3B2 | 2 | 0.2235759 | 6.08381 | 49069.244 | 99.11 |
| ^3B2 | 3 | 0.3725782 | 10.13837 | 81771.470 | 99.52 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3921987 | 10.67227 | 86077.669 | 94.14 |
| ^1A2 | 2 | 0.6416117 | 17.45914 | 140817.500 | 0.66 |
| ^1A2 | 3 | 0.7485806 | 20.36992 | 164294.457 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3859518 | 10.50228 | 84706.633 | 99.55 |
| ^3A2 | 2 | 0.6397422 | 17.40827 | 140407.192 | 0.00 |
| ^3A2 | 3 | 0.7485839 | 20.37000 | 164295.169 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.1973481943
2 ^1A1 -7.0591200838
3 ^1A1 -7.0452251035
1 ^3A1 -7.2277967070
2 ^3A1 -7.0848849888
3 ^3A1 -7.0520500220
1 ^1B1 -7.1369436610
2 ^1B1 -7.0382191976
3 ^1B1 -6.8565293602
1 ^3B1 -7.1824892182
2 ^3B1 -7.0517167133
3 ^3B1 -6.9027144070
1 ^1B2 -7.1369436610
2 ^1B2 -7.0382191976
3 ^1B2 -6.8565293602
1 ^3B2 -7.1824892182
2 ^3B2 -7.0517167133
3 ^3B2 -6.9027144070
1 ^1A2 -6.8830939242
2 ^1A2 -6.6336808978
3 ^1A2 -6.5267120126
1 ^3A2 -6.8893408222
2 ^3A2 -6.6355503994
3 ^3A2 -6.5267087672
Total SCF energy: -7.2509166233
Total RSTAR energy: -7.2752926437
Total CCSD energy: -7.2879084996
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0697164 | 1.89708 | 15300.976 | 88.44 |
| ^1A1 | 2 | 0.2089809 | 5.68666 | 45866.003 | 90.02 |
| ^1A1 | 3 | 0.2198920 | 5.98357 | 48260.718 | 86.37 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0516328 | 1.40500 | 11332.085 | 99.13 |
| ^3A1 | 2 | 0.1851724 | 5.03880 | 40640.640 | 96.93 |
| ^3A1 | 3 | 0.2168558 | 5.90095 | 47594.337 | 96.71 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1263801 | 3.43898 | 27737.224 | 84.48 |
| ^1B1 | 2 | 0.2295091 | 6.24526 | 50371.429 | 86.77 |
| ^1B1 | 3 | 0.3696180 | 10.05782 | 81121.773 | 9.46 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.0939260 | 2.55586 | 20614.381 | 98.10 |
| ^3B1 | 2 | 0.2167314 | 5.89756 | 47567.034 | 96.61 |
| ^3B1 | 3 | 0.3202071 | 8.71328 | 70277.326 | 12.13 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1263801 | 3.43898 | 27737.224 | 84.48 |
| ^1B2 | 2 | 0.2295091 | 6.24526 | 50371.429 | 86.77 |
| ^1B2 | 3 | 0.3696180 | 10.05782 | 81121.773 | 9.46 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.0939260 | 2.55586 | 20614.381 | 98.10 |
| ^3B2 | 2 | 0.2167314 | 5.89756 | 47567.034 | 96.61 |
| ^3B2 | 3 | 0.3202071 | 8.71328 | 70277.326 | 12.13 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3400588 | 9.25347 | 74634.278 | 41.55 |
| ^1A2 | 2 | 0.4171179 | 11.35036 | 91546.803 | 41.75 |
| ^1A2 | 3 | 0.4991785 | 13.58334 | 109557.013 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3575032 | 9.72816 | 78462.873 | 0.00 |
| ^3A2 | 2 | 0.3785012 | 10.29954 | 83071.421 | 96.79 |
| ^3A2 | 3 | 0.5040554 | 13.71605 | 110627.381 | 0.91 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.2181921223
2 ^1A1 -7.0789276113
3 ^1A1 -7.0680164869
1 ^3A1 -7.2362757199
2 ^3A1 -7.1027361183
3 ^3A1 -7.0710527443
1 ^1B1 -7.1615284087
2 ^1B1 -7.0583993819
3 ^1B1 -6.9182905016
1 ^3B1 -7.1939824697
2 ^3B1 -7.0711771431
3 ^3B1 -6.9677014368
1 ^1B2 -7.1615284087
2 ^1B2 -7.0583993819
3 ^1B2 -6.9182905016
1 ^3B2 -7.1939824697
2 ^3B2 -7.0711771431
3 ^3B2 -6.9677014368
1 ^1A2 -6.9478497036
2 ^1A2 -6.8707905690
3 ^1A2 -6.7887300151
1 ^3A2 -6.9304053424
2 ^3A2 -6.9094072534
3 ^3A2 -6.7838530598
Total SCF energy: -7.2509166233
Total RSTAR energy: -7.2879084996
Total CC3 energy: -7.2879085044
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0697164 | 1.89708 | 15300.979 | 88.44 |
| ^1A1 | 2 | 0.2089809 | 5.68666 | 45866.004 | 90.02 |
| ^1A1 | 3 | 0.2198920 | 5.98357 | 48260.719 | 86.37 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0516328 | 1.40500 | 11332.086 | 99.13 |
| ^3A1 | 2 | 0.1851724 | 5.03880 | 40640.642 | 96.93 |
| ^3A1 | 3 | 0.2168558 | 5.90095 | 47594.339 | 96.71 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1263801 | 3.43898 | 27737.225 | 84.48 |
| ^1B1 | 2 | 0.2295091 | 6.24526 | 50371.430 | 86.77 |
| ^1B1 | 3 | 0.3696180 | 10.05782 | 81121.774 | 9.46 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.0939260 | 2.55586 | 20614.382 | 98.10 |
| ^3B1 | 2 | 0.2167314 | 5.89756 | 47567.036 | 96.61 |
| ^3B1 | 3 | 0.3202071 | 8.71328 | 70277.327 | 12.13 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1263801 | 3.43898 | 27737.225 | 84.48 |
| ^1B2 | 2 | 0.2295091 | 6.24526 | 50371.430 | 86.77 |
| ^1B2 | 3 | 0.3696180 | 10.05782 | 81121.774 | 9.46 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.0939260 | 2.55586 | 20614.382 | 98.10 |
| ^3B2 | 2 | 0.2167314 | 5.89756 | 47567.036 | 96.61 |
| ^3B2 | 3 | 0.3202071 | 8.71328 | 70277.327 | 12.13 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3400588 | 9.25347 | 74634.279 | 41.55 |
| ^1A2 | 2 | 0.4171179 | 11.35036 | 91546.804 | 41.75 |
| ^1A2 | 3 | 0.4991785 | 13.58334 | 109557.014 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3575032 | 9.72816 | 78462.874 | 0.00 |
| ^3A2 | 2 | 0.3785013 | 10.29954 | 83071.423 | 96.79 |
| ^3A2 | 3 | 0.5040554 | 13.71605 | 110627.382 | 0.91 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.2181921141
2 ^1A1 -7.0789276097
3 ^1A1 -7.0680164864
1 ^3A1 -7.2362757226
2 ^3A1 -7.1027361131
3 ^3A1 -7.0710527395
1 ^1B1 -7.1615284083
2 ^1B1 -7.0583993823
3 ^1B1 -6.9182905040
1 ^3B1 -7.1939824703
2 ^3B1 -7.0711771383
3 ^3B1 -6.9677014380
1 ^1B2 -7.1615284083
2 ^1B2 -7.0583993823
3 ^1B2 -6.9182905040
1 ^3B2 -7.1939824703
2 ^3B2 -7.0711771383
3 ^3B2 -6.9677014380
1 ^1A2 -6.9478497046
2 ^1A2 -6.8707905681
3 ^1A2 -6.7887300151
1 ^3A2 -6.9304053424
2 ^3A2 -6.9094072489
3 ^3A2 -6.7838530598
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 119.321 16.544
Date and time (Linux) : Wed Oct 9 17:21:14 2019
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 minute 59 seconds
Total wall time used in DALTON: 16.59 seconds
Date and time (Linux) : Wed Oct 9 17:21:14 2019
Host name : nazare078.cluster
Reference in New Issue Copy Permalink