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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 17:18:59 2019
Host name : nazare063.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-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 1.500
*******************************************************************
*********** 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 -0.18840597 Isotope 1
1 : 0.00000000 0.00000000 1.31159403 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 -0.1884059732
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.3115940268
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 : 0.793766 0.000000
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.793766
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.555237 0.000000 1.000000 0.000000
IC 0.555237 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 910204.79 MHz ( 30.361164 cm-1)
@ Nuclear repulsion energy : 2.000000000000 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 0.74637611 1.89709871 6.32804016
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: 0.02 seconds
Total wall time used in HERMIT: 0.01 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
-2.557602 -0.520909 -0.156203 -0.069286
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 17:18:59 2019
Host name : nazare063.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
-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 -7.68497572643 6.89D-01 -7.68D+00 2 0 0 0
Virial theorem: -V/T = 1.862588
@ MULPOP Li 0.53; H -0.53;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.72125604059 1.73D-01 -3.63D-02 2 0 0 0
Virial theorem: -V/T = 1.897194
@ MULPOP Li -0.36; H 0.36;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -7.72648962193 5.49D-02 -5.23D-03 2 0 0 0
Virial theorem: -V/T = 1.903553
@ MULPOP Li -0.57; H 0.57;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -7.72781621929 2.10D-02 -1.33D-03 2 0 0 0
Virial theorem: -V/T = 1.904994
@ MULPOP Li -0.59; H 0.59;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -7.72811957120 4.95D-03 -3.03D-04 2 0 0 0
Virial theorem: -V/T = 1.905415
@ MULPOP Li -0.59; H 0.59;
-----------------------------------------------------------------------------
@ 6 -7.72813952758 7.27D-04 -2.00D-05 2 0 0 0
Virial theorem: -V/T = 1.905454
@ MULPOP Li -0.59; H 0.59;
-----------------------------------------------------------------------------
@ 7 -7.72813987760 6.26D-05 -3.50D-07 2 0 0 0
Virial theorem: -V/T = 1.905476
@ MULPOP Li -0.59; H 0.59;
-----------------------------------------------------------------------------
@ 8 -7.72813987914 7.04D-06 -1.54D-09 2 0 0 0
Virial theorem: -V/T = 1.905477
@ MULPOP Li -0.59; H 0.59;
-----------------------------------------------------------------------------
@ 9 -7.72813987915 9.26D-07 -1.32D-11 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.728139879153 9.26D-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 -2.50211638 -0.31314444 0.00616955 0.09088303 0.14310401
0.34686022 0.37536397 0.65660958 0.86776638 1.61224936
2.94818254
2 B1 0.04581080 0.17822611 0.37233382 1.70622633
3 B2 0.04581080 0.17822611 0.37233382 1.70622633
4 A2 0.37536397
E(LUMO) : 0.00616955 au (symmetry 1)
- E(HOMO) : -0.31314444 au (symmetry 1)
------------------------------------------
gap : 0.31931399 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.018 0.004
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.728139879153
@ Nuclear repulsion: 2.000000000000
@ Electronic energy: -9.728139879153
@ Final gradient norm: 0.000000926299
Date and time (Linux) : Wed Oct 9 17:18:59 2019
Host name : nazare063.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.9881 0.0091 -0.0388 0.0702 -0.0954 -0.0114 -0.0000
2 Li :s -0.0030 0.8079 0.0310 0.2243 -0.6382 -0.1030 -0.0000
3 Li :s -0.0054 -0.0418 0.8976 -0.7244 1.4663 -0.2526 0.0000
4 Li :pz 0.0034 0.5709 -0.1762 0.5519 0.9015 0.1493 -0.0000
5 Li :pz 0.0025 -0.0884 -0.4916 -1.0839 -0.3842 -0.1515 0.0000
6 Li :dxx 0.0039 -0.0404 -0.0428 -0.0075 -0.1609 0.3676 -0.5000
7 Li :dyy 0.0039 -0.0404 -0.0428 -0.0075 -0.1609 0.3676 0.5000
8 Li :dzz 0.0058 0.0242 -0.0021 0.0399 -0.1730 -0.4728 -0.0000
9 H :s 0.0765 0.8926 -0.1867 0.2007 -0.1178 -0.2304 0.0000
10 H :s -0.0651 -0.7084 -0.0349 -0.0294 -0.3836 0.3441 0.0000
11 H :pz -0.0078 -0.0309 0.0182 -0.0208 0.0501 0.0270 0.0000
Orbital 8 9 10 11
1 Li :s -0.2725 0.1919 -2.9198 5.4512
2 Li :s -2.0541 1.0572 -8.0918 12.2010
3 Li :s -0.5967 0.2675 1.0105 -1.3530
4 Li :pz 0.6196 -0.0358 -2.7193 3.6900
5 Li :pz -0.2591 -0.2680 0.4423 -0.5805
6 Li :dxx 0.6700 -0.6423 1.1016 -1.6145
7 Li :dyy 0.6700 -0.6423 1.1016 -1.6145
8 Li :dzz 0.9344 -0.5657 0.2716 -0.8501
9 H :s -0.9751 -2.4102 0.3379 -0.4115
10 H :s 0.4996 3.3037 4.7777 -7.1752
11 H :pz -0.0324 0.1412 0.9626 0.7719
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :px 0.0623 1.2772 0.1226 -0.4773
2 Li :px 0.9571 -0.8583 -0.0314 0.2067
3 Li :dxz -0.0542 -0.0872 0.9992 -0.3196
4 H :px 0.0165 -0.0029 -0.0148 1.1213
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :py 0.0623 1.2772 0.1226 -0.4773
2 Li :py 0.9571 -0.8583 -0.0314 0.2067
3 Li :dyz -0.0542 -0.0872 0.9992 -0.3196
4 H :py 0.0165 -0.0029 -0.0148 1.1213
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Li :dxy 1.0000
Total CPU time used in SIRIUS : 0.04 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 17:18:59 2019
Host name : nazare063.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 18
Number of t2 amplitudes : 246
Total number of amplitudes in ccsd : 264
Iter. 1: Coupled cluster MP2 energy : -7.7616263461855555
Iter. 1: Coupled cluster CC2 energy : -7.7616250207735806
Iter. 2: Coupled cluster CC2 energy : -7.7617360333877938
Iter. 3: Coupled cluster CC2 energy : -7.7617434416226088
Iter. 4: Coupled cluster CC2 energy : -7.7617392992512197
Iter. 5: Coupled cluster CC2 energy : -7.7617399054869720
Iter. 6: Coupled cluster CC2 energy : -7.7617399655199311
Iter. 7: Coupled cluster CC2 energy : -7.7617399129958953
Iter. 8: Coupled cluster CC2 energy : -7.7617399127224358
CC2 energy converged to within 0.10D-07 is -7.761739912722
Final 2-norm of the CC vector function: 6.77169232D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.7281398792
Total MP2 energy: -7.7616263462
Total CC2 energy: -7.7617399127
+--------------------------------------------+
! 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: 264
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1289689941 3.5094248488
2 0.2447750471 6.6606678526
3 0.2687524848 7.3131271209
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.632770918652379
@@ 1 2 -7.516964865587090
@@ 1 3 -7.492987427937695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9034 %
Double Excitation Contribution : 3.0966 %
||T1||/||T2|| : 5.5941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.905898 |
| 1 1 | 3 2 | 12 | | -0.340053 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.072429 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.096929 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.075436 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.058624 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.042571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196879
Printed all double excitations greater than 0.035194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8759 %
Double Excitation Contribution : 3.1241 %
||T1||/||T2|| : 5.5686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.966509 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.048177 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.112608 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.037598 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.054104 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.074491 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.049365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196851
Printed all double excitations greater than 0.035350
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1470 %
Double Excitation Contribution : 3.8530 %
||T1||/||T2|| : 4.9954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.351595 |
| 1 1 | 3 2 | 12 | | 0.907058 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.044314 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.051335 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.084608 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.039335 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.095270 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.075336 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.062536 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.051953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.196109
Printed all double excitations greater than 0.039258
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 510
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1086878535 2.9575469409
2 0.2149272236 5.8484672577
3 0.2677187747 7.2849984377
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.653052059207685
@@ 1 2 -7.546812689154764
@@ 1 3 -7.494021138054338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5299 %
Double Excitation Contribution (+/-): 0.0061 % / 0.4640 %
||T1||/||T2|| : 14.5513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.868123 |
| 1 1 | 2 2 | 11 | | -0.353270 |
| 1 1 | 3 2 | 12 | | -0.296551 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.031370 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.033813 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.028807 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.023770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199529
Printed all double excitations greater than 0.013712
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3192 %
Double Excitation Contribution (+/-): 0.0037 % / 0.6771 %
||T1||/||T2|| : 12.0781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.292240 |
| 1 1 | 2 2 | 11 | | 0.895733 |
| 1 1 | 3 2 | 12 | | -0.269317 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.051690 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.026449 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.038536 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.027546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.016502
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1047 %
Double Excitation Contribution (+/-): 0.0058 % / 0.8894 %
||T1||/||T2|| : 10.5214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.374906 |
| 1 1 | 3 2 | 12 | | 0.904808 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.038706 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.030130 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.020668 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.045471 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.036756 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.032827 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.023726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.199103
Printed all double excitations greater than 0.018924
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 90
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1758849576 4.7860731585
2 0.2780542400 7.5662407549
3 0.4506233246 12.2620844184
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.585854955105212
@@ 2 2 -7.483685672758932
@@ 2 3 -7.311116588168874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8373 %
Double Excitation Contribution : 4.1627 %
||T1||/||T2|| : 4.7982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.879799 |
| 2 1 | 2 2 | 6 | | 0.428289 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.086231 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.105301 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.079610 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.070714 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.051721 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.195793
Printed all double excitations greater than 0.040805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3810 %
Double Excitation Contribution : 3.6190 %
||T1||/||T2|| : 5.1606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | -0.423962 |
| 2 1 | 2 2 | 6 | | 0.885359 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.046526 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.072816 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.045717 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.066292 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.074612 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.078987 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.050892 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.052051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.196348
Printed all double excitations greater than 0.038047
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0229 %
Double Excitation Contribution : 2.9771 %
||T1||/||T2|| : 5.7087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | -0.984651 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.051247 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.083481 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.061717 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.081349 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.062862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.197000
Printed all double excitations greater than 0.034509
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.250
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1467522761 3.9933325677
2 0.2619050680 7.1267994306
3 0.4076143038 11.0917494305
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.614987636657322
@@ 2 2 -7.499834844771001
@@ 2 3 -7.354125608910867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5304 %
Double Excitation Contribution (+/-): 0.0040 % / 0.4656 %
||T1||/||T2|| : 14.5591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.780184 |
| 2 1 | 2 2 | 6 | | 0.593789 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.023101 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.034878 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.024811 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.027749 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.020760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199530
Printed all double excitations greater than 0.013705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1240 %
Double Excitation Contribution (+/-): 0.0041 % / 0.8719 %
||T1||/||T2|| : 10.6376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | -0.609981 |
| 2 1 | 2 2 | 6 | | 0.772457 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.030737 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.042634 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.028382 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.030885 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.021422 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.025987 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034997 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.023683 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.024221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199122
Printed all double excitations greater than 0.018719
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4417 %
Double Excitation Contribution (+/-): 0.0047 % / 0.5535 %
||T1||/||T2|| : 13.3464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 6 | | 0.219783 |
| 2 1 | 3 2 | 7 | | -0.970160 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.015738 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.016257 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.031011 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.036281 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.029968 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.026298 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.021480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199441
Printed all double excitations greater than 0.014943
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 90
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1758849576 4.7860731585
2 0.2780542400 7.5662407549
3 0.4506233246 12.2620844184
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.585854955105211
@@ 3 2 -7.483685672758932
@@ 3 3 -7.311116588168876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8373 %
Double Excitation Contribution : 4.1627 %
||T1||/||T2|| : 4.7982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.879799 |
| 3 1 | 2 2 | 6 | | 0.428289 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.086231 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.105301 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.079610 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.070714 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.051721 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.195793
Printed all double excitations greater than 0.040805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3810 %
Double Excitation Contribution : 3.6190 %
||T1||/||T2|| : 5.1606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | -0.423962 |
| 3 1 | 2 2 | 6 | | 0.885359 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.046526 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.072816 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.045717 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.066292 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.074612 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.078987 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.050892 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.052051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.196348
Printed all double excitations greater than 0.038047
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0229 %
Double Excitation Contribution : 2.9771 %
||T1||/||T2|| : 5.7087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | -0.984651 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.051247 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.083481 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.061717 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.081349 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.062862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.197000
Printed all double excitations greater than 0.034509
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.250
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1467522761 3.9933325677
2 0.2619050680 7.1267994306
3 0.4076143038 11.0917494305
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.614987636657322
@@ 3 2 -7.499834844771003
@@ 3 3 -7.354125608910868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5304 %
Double Excitation Contribution (+/-): 0.0040 % / 0.4656 %
||T1||/||T2|| : 14.5591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.780184 |
| 3 1 | 2 2 | 6 | | 0.593789 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.023101 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.034878 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.024811 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.027749 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.020760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199530
Printed all double excitations greater than 0.013705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1240 %
Double Excitation Contribution (+/-): 0.0041 % / 0.8719 %
||T1||/||T2|| : 10.6376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | -0.609981 |
| 3 1 | 2 2 | 6 | | 0.772457 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.030737 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.042634 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.028382 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.030885 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.021422 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.025987 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034997 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.023683 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.024221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199122
Printed all double excitations greater than 0.018719
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4417 %
Double Excitation Contribution (+/-): 0.0047 % / 0.5535 %
||T1||/||T2|| : 13.3464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 6 | | 0.219783 |
| 3 1 | 3 2 | 7 | | -0.970160 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.015738 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.016257 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.031011 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.036281 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.029968 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.026298 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.021480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199441
Printed all double excitations greater than 0.014943
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 102
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4315258758 11.7424164041
2 0.7185562165 19.5529092829
3 0.8503257858 23.1385416601
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.330214036878681
@@ 4 2 -7.043183696249139
@@ 4 3 -6.911414126957773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5142 %
Double Excitation Contribution : 4.4858 %
||T1||/||T2|| : 4.6144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.977309 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.048683 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.047584 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.047584 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.062669 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.076789 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.090252 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.090495 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.067624 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.053803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.195463
Printed all double excitations greater than 0.042359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2044 %
Double Excitation Contribution : 99.7956 %
||T1||/||T2|| : 0.0453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.045211 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.009042
Printed all double excitations greater than 0.199795
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1385 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 2 2 | 6 5 | 38 | -0.707099 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707115 |
+=============================================================================+
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: 202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no.139
Start vector guessed from diagonal
... selected element no.147
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4278189156 11.6415448852
2 0.7179104728 19.5353377026
3 0.8503285671 23.1386173436
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.333920997104450
@@ 4 2 -7.043829439964830
@@ 4 3 -6.911411345638683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4465 %
Double Excitation Contribution (+/-): 0.0042 % / 0.5493 %
||T1||/||T2|| : 13.4039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.997225 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.029032 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.039667 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.032854 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.030758 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.026065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.199446
Printed all double excitations greater than 0.014880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 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 : 23.1386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0027 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9973 %
||T1||/||T2|| : 0.0052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.005216 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001043
Printed all double excitations greater than 0.199997
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 18
Number of t2 amplitudes : 246
Total number of amplitudes in ccsd : 264
Iter. 1: Coupled cluster RSTAR energy : -7.7617399127224358
Iter. 1: Coupled cluster CCSD energy : -7.7694738299637311
Iter. 2: Coupled cluster CCSD energy : -7.7727739069334874
Iter. 3: Coupled cluster CCSD energy : -7.7728857488524934
Iter. 4: Coupled cluster CCSD energy : -7.7729380730883033
Iter. 5: Coupled cluster CCSD energy : -7.7729403663060141
Iter. 6: Coupled cluster CCSD energy : -7.7729414371361560
Iter. 7: Coupled cluster CCSD energy : -7.7729440020136460
Iter. 8: Coupled cluster CCSD energy : -7.7729440980768114
Iter. 9: Coupled cluster CCSD energy : -7.7729439953087969
Iter. 10: Coupled cluster CCSD energy : -7.7729439171743397
Iter. 11: Coupled cluster CCSD energy : -7.7729439027742915
Iter. 12: Coupled cluster CCSD energy : -7.7729439076497862
CCSD energy converged to within 0.10D-07 is -7.772943907650
Final 2-norm of the CC vector function: 2.57311419D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.7281398792
Total RSTAR energy: -7.7617399127
Total CCSD energy: -7.7729439076
+--------------------------------------------+
! 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: 264
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 0.1213536570 3.3022009847
2 0.2351140522 6.3977788084
3 0.2629517820 7.1552819676
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.651590250695588
@@ 1 2 -7.537829855418954
@@ 1 3 -7.509992125689956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7106 %
Double Excitation Contribution : 8.2894 %
||T1||/||T2|| : 3.3262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.880298 |
| 1 1 | 3 2 | 12 | | -0.329079 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.105672 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.159494 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.117480 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.097805 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.095804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.191531
Printed all double excitations greater than 0.057583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8997 %
Double Excitation Contribution : 8.1003 %
||T1||/||T2|| : 3.3683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.933278 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.092934 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.162971 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.093916 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.130266 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.110424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.191729
Printed all double excitations greater than 0.056922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8054 %
Double Excitation Contribution : 8.1946 %
||T1||/||T2|| : 3.3471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.349139 |
| 1 1 | 3 2 | 12 | | 0.877914 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.059324 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.103167 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.066503 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.140724 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.111807 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.104153 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.098972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.191630
Printed all double excitations greater than 0.057253
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 510
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 0.1077242118 2.9313249167
2 0.2110193660 5.7421290442
3 0.2617028124 7.1212957762
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.665219695825747
@@ 1 2 -7.561924541640821
@@ 1 3 -7.511241095282500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8314 %
Double Excitation Contribution (+/-): 0.0069 % / 1.1617 %
||T1||/||T2|| : 9.1963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.875213 |
| 1 1 | 2 2 | 11 | | -0.325739 |
| 1 1 | 3 2 | 12 | | -0.302816 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.050344 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.047775 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.049159 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.043704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021620
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2512 %
Double Excitation Contribution (+/-): 0.0030 % / 1.7458 %
||T1||/||T2|| : 7.4956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.245354 |
| 1 1 | 2 2 | 11 | | 0.907644 |
| 1 1 | 3 2 | 12 | | -0.261017 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.078101 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044337 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.055861 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.051973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198244
Printed all double excitations greater than 0.026448
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8053 %
Double Excitation Contribution (+/-): 0.0056 % / 2.1891 %
||T1||/||T2|| : 6.6756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.372303 |
| 1 1 | 3 2 | 12 | | 0.897269 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.045951 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.055671 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.031012 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.070698 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.055167 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.053829 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.049099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.197793
Printed all double excitations greater than 0.029629
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
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 0.1668350974 4.5398139339
2 0.2712270815 7.3804643227
3 0.4397204951 11.9654033373
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.606108810293541
@@ 2 2 -7.501716826154958
@@ 2 3 -7.333223412543137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2938 %
Double Excitation Contribution : 9.7062 %
||T1||/||T2|| : 3.0500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.849288 |
| 2 1 | 2 2 | 6 | | 0.424624 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.117303 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151303 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110074 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.112676 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106009 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.069486 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.074670 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.190046
Printed all double excitations greater than 0.062310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3816 %
Double Excitation Contribution : 8.6184 %
||T1||/||T2|| : 3.2562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | -0.426782 |
| 2 1 | 2 2 | 6 | | 0.855294 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.083645 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.072176 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.113305 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.129520 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.117563 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089673 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.099068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.191187
Printed all double excitations greater than 0.058714
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8693 %
Double Excitation Contribution : 9.1307 %
||T1||/||T2|| : 3.1547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | -0.952047 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.106790 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.167064 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.106717 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.138432 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.127668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.190651
Printed all double excitations greater than 0.060434
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
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 0.1437998738 3.9129936149
2 0.2565761472 6.9817921212
3 0.4017198079 10.9313520372
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.629144033864156
@@ 2 2 -7.516367760425759
@@ 2 3 -7.371224099761599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4457 %
Double Excitation Contribution (+/-): 0.0040 % / 1.5503 %
||T1||/||T2|| : 7.9585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.788657 |
| 2 1 | 2 2 | 6 | | 0.576617 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043358 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060366 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.041910 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047642 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.043185 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198440
Printed all double excitations greater than 0.024934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8903 %
Double Excitation Contribution (+/-): 0.0035 % / 2.1062 %
||T1||/||T2|| : 6.8118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | -0.582981 |
| 2 1 | 2 2 | 6 | | 0.786194 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.040664 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.055261 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.038983 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046789 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042760 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044075 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.059703 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.039734 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041654 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.036338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197879
Printed all double excitations greater than 0.029050
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0834 %
Double Excitation Contribution (+/-): 0.0046 % / 1.9121 %
||T1||/||T2|| : 7.1537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 6 | | 0.198602 |
| 2 1 | 3 2 | 7 | | -0.967920 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.063630 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.071359 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.050267 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.047904 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.046765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.198074
Printed all double excitations greater than 0.027688
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
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 0.1668350974 4.5398139339
2 0.2712270815 7.3804643227
3 0.4397204951 11.9654033373
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.606108810293541
@@ 3 2 -7.501716826154958
@@ 3 3 -7.333223412543136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2938 %
Double Excitation Contribution : 9.7062 %
||T1||/||T2|| : 3.0500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.849288 |
| 3 1 | 2 2 | 6 | | 0.424624 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.117303 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151303 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110074 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.112676 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106009 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.069486 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.074670 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.190046
Printed all double excitations greater than 0.062310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3816 %
Double Excitation Contribution : 8.6184 %
||T1||/||T2|| : 3.2562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | -0.426782 |
| 3 1 | 2 2 | 6 | | 0.855294 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.083645 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.072176 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.113305 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.129520 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.117563 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089673 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.099068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.191187
Printed all double excitations greater than 0.058714
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8693 %
Double Excitation Contribution : 9.1307 %
||T1||/||T2|| : 3.1547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | -0.952047 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.106790 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.167064 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.106717 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.138432 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.127668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.190651
Printed all double excitations greater than 0.060434
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
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 0.1437998738 3.9129936149
2 0.2565761472 6.9817921212
3 0.4017198079 10.9313520372
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.629144033864158
@@ 3 2 -7.516367760425760
@@ 3 3 -7.371224099761598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4457 %
Double Excitation Contribution (+/-): 0.0040 % / 1.5503 %
||T1||/||T2|| : 7.9585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.788657 |
| 3 1 | 2 2 | 6 | | 0.576617 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043358 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060366 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.041910 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047642 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.043185 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198440
Printed all double excitations greater than 0.024934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8903 %
Double Excitation Contribution (+/-): 0.0035 % / 2.1062 %
||T1||/||T2|| : 6.8118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | -0.582981 |
| 3 1 | 2 2 | 6 | | 0.786194 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.040664 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.055261 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.038983 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046789 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042760 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044075 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.059703 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.039734 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041654 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.036338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197879
Printed all double excitations greater than 0.029050
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0834 %
Double Excitation Contribution (+/-): 0.0046 % / 1.9121 %
||T1||/||T2|| : 7.1537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 6 | | 0.198602 |
| 3 1 | 3 2 | 7 | | -0.967920 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.063630 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.071359 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.050267 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.047904 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.046765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.198074
Printed all double excitations greater than 0.027688
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 102
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 0.4164279320 11.3315804534
2 0.5558618145 15.1257694013
3 0.6664489565 18.1349986117
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.356515975648946
@@ 4 2 -7.217082093176238
@@ 4 3 -7.106494951148943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5057 %
Double Excitation Contribution : 13.4943 %
||T1||/||T2|| : 2.5319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.930081 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.075186 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.102704 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.102704 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.136042 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.079845 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.079845 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.105927 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.143862 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.106766 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.108362 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.101274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.186017
Printed all double excitations greater than 0.073469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3662 %
Double Excitation Contribution : 96.6338 %
||T1||/||T2|| : 0.1866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.183466 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.430245 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.462081 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.462081 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.400293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8978
Printed all single excitations greater than 0.036694
Printed all double excitations greater than 0.196605
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1350 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 2 2 | 6 5 | 38 | -0.655317 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.245449 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.655317 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.245449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
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: 202
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 0.4197172232 11.4210866206
2 0.5326604466 14.4944280666
3 0.6713743016 18.2690240688
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.353226684430039
@@ 4 2 -7.240283461022756
@@ 4 3 -7.101569606077859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9395 %
Double Excitation Contribution (+/-): 0.0038 % / 2.0567 %
||T1||/||T2|| : 6.8944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.989642 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.060104 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078962 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.058090 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.057117 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.197929
Printed all double excitations greater than 0.028709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0105 % / 99.9895 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.417529 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.468820 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.468820 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.459246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9082
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2837 %
Double Excitation Contribution (+/-): 0.0046 % / 99.7117 %
||T1||/||T2|| : 0.0533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.053261 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.653356 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.242238 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.653357 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.242216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.010652
Printed all double excitations greater than 0.199716
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 18
Number of t2 amplitudes : 246
Total number of amplitudes in ccsd : 264
Iter. 1: Coupled cluster RSTAR energy : -7.7729439076497862
Iter. 1: Coupled cluster CC3 energy : -7.7730095009160181
Iter. 2: Coupled cluster CC3 energy : -7.7730232755136148
Iter. 3: Coupled cluster CC3 energy : -7.7730282138058602
Iter. 4: Coupled cluster CC3 energy : -7.7730288353873886
Iter. 5: Coupled cluster CC3 energy : -7.7730287916068352
Iter. 6: Coupled cluster CC3 energy : -7.7730286961746193
Iter. 7: Coupled cluster CC3 energy : -7.7730286565303635
Iter. 8: Coupled cluster CC3 energy : -7.7730286547458274
CC3 energy converged to within 0.10D-07 is -7.773028654746
Final 2-norm of the CC vector function: 3.15831461D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.7281398792
Total RSTAR energy: -7.7729439076
Total CC3 energy: -7.7730286547
+--------------------------------------------+
! 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: 264
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= 0.262952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1211061922 3.2954671255
2 0.2350180541 6.3951665651
3 0.2628809187 7.1533536809
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.651922462571658
@@ 1 2 -7.538010600691586
@@ 1 3 -7.510147736019927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5554 %
Double Excitation Contribution : 8.4446 %
||T1||/||T2|| : 3.2927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.879319 |
| 1 1 | 3 2 | 12 | | -0.328826 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.107059 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.161385 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.118613 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.097988 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.096133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.191369
Printed all double excitations greater than 0.058119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7924 %
Double Excitation Contribution : 8.2076 %
||T1||/||T2|| : 3.3442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.932483 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.094062 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.164347 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.094627 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.130742 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.110753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.191617
Printed all double excitations greater than 0.057298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6770 %
Double Excitation Contribution : 8.3230 %
||T1||/||T2|| : 3.3189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.349363 |
| 1 1 | 3 2 | 12 | | 0.877350 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.060050 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.104463 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.066951 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.142143 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.112880 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.104493 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.099220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.191496
Printed all double excitations greater than 0.057699
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= 0.262881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121106 3.295467
2 0.235018 6.395167
3 0.262881 7.153354
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 -7.510147734689423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5554 %
Double Excitation Contribution : 8.4446 %
||T1||/||T2|| : 3.2927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.879319 |
| 1 1 | 3 2 | 12 | | -0.328826 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.107059 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.161385 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.118613 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.097988 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.096133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.191369
Printed all double excitations greater than 0.058119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7924 %
Double Excitation Contribution : 8.2076 %
||T1||/||T2|| : 3.3442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.932483 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.094062 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.164347 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.094627 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.130742 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.110753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.191617
Printed all double excitations greater than 0.057298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6770 %
Double Excitation Contribution : 8.3230 %
||T1||/||T2|| : 3.3189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.349363 |
| 1 1 | 3 2 | 12 | | 0.877350 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.060050 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.104463 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.066951 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.142143 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.112880 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.104493 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.099220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.191496
Printed all double excitations greater than 0.057699
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= 0.235018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121107 3.295497
2 0.235018 6.395170
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 -7.538010463428525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5554 %
Double Excitation Contribution : 8.4446 %
||T1||/||T2|| : 3.2927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.879320 |
| 1 1 | 3 2 | 12 | | -0.328827 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.107059 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.161384 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.118613 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.097988 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.096133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.191369
Printed all double excitations greater than 0.058119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7924 %
Double Excitation Contribution : 8.2076 %
||T1||/||T2|| : 3.3442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.932484 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.094062 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.164347 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.094628 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.130742 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.110753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.191617
Printed all double excitations greater than 0.057298
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121114 3.295692
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.651914211613165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5593 %
Double Excitation Contribution : 8.4407 %
||T1||/||T2|| : 3.2935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.879344 |
| 1 1 | 3 2 | 12 | | -0.328826 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.107000 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.161334 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.118590 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.097992 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.096136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.191373
Printed all double excitations greater than 0.058106
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 510
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= 0.261703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1077603994 2.9323096312
2 0.2110431414 5.7427760047
3 0.2616373057 7.1195132503
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.665268255328519
@@ 1 2 -7.561985513375181
@@ 1 3 -7.511391349001566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8124 %
Double Excitation Contribution (+/-): 0.0072 % / 1.1805 %
||T1||/||T2|| : 9.1214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.875144 |
| 1 1 | 2 2 | 11 | | -0.325243 |
| 1 1 | 3 2 | 12 | | -0.303255 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.050930 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.048267 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.049425 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.043776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2240 %
Double Excitation Contribution (+/-): 0.0031 % / 1.7729 %
||T1||/||T2|| : 7.4369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.244679 |
| 1 1 | 2 2 | 11 | | 0.907762 |
| 1 1 | 3 2 | 12 | | -0.260591 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.079063 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.026823 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044666 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.056017 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198216
Printed all double excitations greater than 0.026653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7664 %
Double Excitation Contribution (+/-): 0.0059 % / 2.2277 %
||T1||/||T2|| : 6.6160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.372438 |
| 1 1 | 3 2 | 12 | | 0.896980 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.046397 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.056527 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.031199 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.071494 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.055729 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.054046 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.049256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.197754
Printed all double excitations greater than 0.029890
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= 0.261637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107760 2.932310
2 0.211043 5.742776
3 0.261637 7.119513
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 -7.511391351200795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8124 %
Double Excitation Contribution (+/-): 0.0072 % / 1.1805 %
||T1||/||T2|| : 9.1214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.875144 |
| 1 1 | 2 2 | 11 | | -0.325243 |
| 1 1 | 3 2 | 12 | | -0.303255 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.050930 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.048267 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.049425 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.043776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2240 %
Double Excitation Contribution (+/-): 0.0031 % / 1.7729 %
||T1||/||T2|| : 7.4369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.244679 |
| 1 1 | 2 2 | 11 | | 0.907762 |
| 1 1 | 3 2 | 12 | | -0.260591 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.079063 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.026823 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044666 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.056017 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198216
Printed all double excitations greater than 0.026653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7664 %
Double Excitation Contribution (+/-): 0.0059 % / 2.2277 %
||T1||/||T2|| : 6.6160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.372438 |
| 1 1 | 3 2 | 12 | | 0.896980 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.046397 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.056527 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.031199 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.071494 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.055729 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.054046 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.049256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.197754
Printed all double excitations greater than 0.029890
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= 0.211043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107759 2.932261
2 0.211042 5.742737
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.561986957272804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8124 %
Double Excitation Contribution (+/-): 0.0072 % / 1.1805 %
||T1||/||T2|| : 9.1214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.875145 |
| 1 1 | 2 2 | 11 | | -0.325241 |
| 1 1 | 3 2 | 12 | | -0.303256 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.050930 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.048267 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.049425 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.043776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2240 %
Double Excitation Contribution (+/-): 0.0031 % / 1.7728 %
||T1||/||T2|| : 7.4369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.244673 |
| 1 1 | 2 2 | 11 | | 0.907764 |
| 1 1 | 3 2 | 12 | | -0.260589 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.079063 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.026823 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044666 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.056017 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198216
Printed all double excitations greater than 0.026653
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.107759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107755 2.932165
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.665273554204696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8124 %
Double Excitation Contribution (+/-): 0.0072 % / 1.1805 %
||T1||/||T2|| : 9.1214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.875145 |
| 1 1 | 2 2 | 11 | | -0.325241 |
| 1 1 | 3 2 | 12 | | -0.303256 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.050930 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.048267 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.049425 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.043776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021796
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
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= 0.439720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1666719139 4.5353734849
2 0.2710966341 7.3769146678
3 0.4396385573 11.9631736975
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.606356740891423
@@ 2 2 -7.501932020673802
@@ 2 3 -7.333390097396373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1437 %
Double Excitation Contribution : 9.8563 %
||T1||/||T2|| : 3.0242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.848168 |
| 2 1 | 2 2 | 6 | | 0.425090 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.118759 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152678 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110855 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.112912 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106199 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.070580 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.075661 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.068039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.189888
Printed all double excitations greater than 0.062789
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2478 %
Double Excitation Contribution : 8.7522 %
||T1||/||T2|| : 3.2289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | -0.427490 |
| 2 1 | 2 2 | 6 | | 0.854158 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.084533 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.072647 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.114881 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130746 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.118354 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089824 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.099202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.191047
Printed all double excitations greater than 0.059168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7300 %
Double Excitation Contribution : 9.2700 %
||T1||/||T2|| : 3.1285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | -0.951311 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.108263 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.168867 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.107606 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.138857 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.127979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.190505
Printed all double excitations greater than 0.060893
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.439639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166672 4.535374
2 0.271097 7.376915
3 0.439639 11.963174
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -7.333390095497364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1437 %
Double Excitation Contribution : 9.8563 %
||T1||/||T2|| : 3.0242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.848168 |
| 2 1 | 2 2 | 6 | | 0.425090 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.118759 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152678 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110855 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.112912 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106199 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.070580 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.075661 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.068039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.189888
Printed all double excitations greater than 0.062789
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2478 %
Double Excitation Contribution : 8.7522 %
||T1||/||T2|| : 3.2289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | -0.427490 |
| 2 1 | 2 2 | 6 | | 0.854158 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.084533 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.072647 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.114881 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130746 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.118354 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089824 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.099202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.191047
Printed all double excitations greater than 0.059168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7300 %
Double Excitation Contribution : 9.2700 %
||T1||/||T2|| : 3.1285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | -0.951311 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.108263 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.168867 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.107606 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.138857 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.127979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.190505
Printed all double excitations greater than 0.060893
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.271097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166678 4.535544
2 0.271102 7.377052
Converged root to diff. -0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.501926981379117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1484 %
Double Excitation Contribution : 9.8516 %
||T1||/||T2|| : 3.0250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.848202 |
| 2 1 | 2 2 | 6 | | 0.425078 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.118702 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152628 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110831 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.112909 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106207 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.070549 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.075626 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.068023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.189893
Printed all double excitations greater than 0.062774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2518 %
Double Excitation Contribution : 8.7482 %
||T1||/||T2|| : 3.2297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | -0.427473 |
| 2 1 | 2 2 | 6 | | 0.854190 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.084504 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.072627 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.114843 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130698 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.118325 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089823 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.099212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.191052
Printed all double excitations greater than 0.059155
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.166678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166682 4.535651
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.606346534991654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1484 %
Double Excitation Contribution : 9.8516 %
||T1||/||T2|| : 3.0250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.848202 |
| 2 1 | 2 2 | 6 | | 0.425078 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.118702 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152628 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110831 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.112909 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106207 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.070549 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.075626 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.068023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.189893
Printed all double excitations greater than 0.062774
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
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= 0.401720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1437596785 3.9118998448
2 0.2565188933 6.9802341618
3 0.4016455978 10.9293326780
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.629268976275378
@@ 2 2 -7.516509761477173
@@ 2 3 -7.371383056943492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4184 %
Double Excitation Contribution (+/-): 0.0042 % / 1.5774 %
||T1||/||T2|| : 7.8884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.788320 |
| 2 1 | 2 2 | 6 | | 0.576850 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043975 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060996 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042298 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047812 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.043310 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198412
Printed all double excitations greater than 0.025152
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8560 %
Double Excitation Contribution (+/-): 0.0037 % / 2.1404 %
||T1||/||T2|| : 6.7558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | -0.582976 |
| 2 1 | 2 2 | 6 | | 0.786001 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.041251 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.055839 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.039336 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046980 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042905 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044632 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060278 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040086 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041778 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.036447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197844
Printed all double excitations greater than 0.029285
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0444 %
Double Excitation Contribution (+/-): 0.0048 % / 1.9508 %
||T1||/||T2|| : 7.0806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 6 | | 0.198296 |
| 2 1 | 3 2 | 7 | | -0.967789 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.064610 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.072126 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.050694 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.048060 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.046929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.198035
Printed all double excitations greater than 0.027968
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= 0.401646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143760 3.911900
2 0.256519 6.980234
3 0.401646 10.929333
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -7.371383058833617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4184 %
Double Excitation Contribution (+/-): 0.0042 % / 1.5774 %
||T1||/||T2|| : 7.8884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.788320 |
| 2 1 | 2 2 | 6 | | 0.576850 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043975 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060996 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042298 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047812 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.043310 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198412
Printed all double excitations greater than 0.025152
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8560 %
Double Excitation Contribution (+/-): 0.0037 % / 2.1404 %
||T1||/||T2|| : 6.7558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | -0.582976 |
| 2 1 | 2 2 | 6 | | 0.786001 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.041251 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.055839 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.039336 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046980 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042905 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044632 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060278 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040086 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041778 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.036447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197844
Printed all double excitations greater than 0.029285
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0444 %
Double Excitation Contribution (+/-): 0.0048 % / 1.9508 %
||T1||/||T2|| : 7.0806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 6 | | 0.198296 |
| 2 1 | 3 2 | 7 | | -0.967789 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.064610 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.072126 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.050694 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.048060 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.046929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.198035
Printed all double excitations greater than 0.027968
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= 0.256519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143757 3.911817
2 0.256515 6.980128
Converged root to diff. 0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.516513662948158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4184 %
Double Excitation Contribution (+/-): 0.0042 % / 1.5775 %
||T1||/||T2|| : 7.8884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.788331 |
| 2 1 | 2 2 | 6 | | 0.576836 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043976 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060997 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042299 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047813 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.043311 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198412
Printed all double excitations greater than 0.025152
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8560 %
Double Excitation Contribution (+/-): 0.0037 % / 2.1403 %
||T1||/||T2|| : 6.7559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | -0.582960 |
| 2 1 | 2 2 | 6 | | 0.786012 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.041250 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.055837 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.039336 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046979 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042904 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044632 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060279 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040086 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041779 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.036447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197844
Printed all double excitations greater than 0.029285
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143754 3.911758
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.629274195736205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4184 %
Double Excitation Contribution (+/-): 0.0042 % / 1.5775 %
||T1||/||T2|| : 7.8884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.788331 |
| 2 1 | 2 2 | 6 | | 0.576836 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043976 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060997 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042299 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047813 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.043311 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198412
Printed all double excitations greater than 0.025152
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
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= 0.439720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1666719139 4.5353734849
2 0.2710966341 7.3769146678
3 0.4396385573 11.9631736975
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.606356740891422
@@ 3 2 -7.501932020673804
@@ 3 3 -7.333390097396373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1437 %
Double Excitation Contribution : 9.8563 %
||T1||/||T2|| : 3.0242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.848168 |
| 3 1 | 2 2 | 6 | | 0.425090 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.118759 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152678 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110855 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.112912 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106199 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.070580 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.075661 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.068039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.189888
Printed all double excitations greater than 0.062789
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2478 %
Double Excitation Contribution : 8.7522 %
||T1||/||T2|| : 3.2289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | -0.427490 |
| 3 1 | 2 2 | 6 | | 0.854158 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.084533 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.072647 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.114881 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130746 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.118354 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089824 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.099202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.191047
Printed all double excitations greater than 0.059168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7300 %
Double Excitation Contribution : 9.2700 %
||T1||/||T2|| : 3.1285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | -0.951311 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.108263 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.168867 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.107606 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.138857 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.127979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.190505
Printed all double excitations greater than 0.060893
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.439639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166672 4.535374
2 0.271097 7.376915
3 0.439639 11.963174
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -7.333390095497364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1437 %
Double Excitation Contribution : 9.8563 %
||T1||/||T2|| : 3.0242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.848168 |
| 3 1 | 2 2 | 6 | | 0.425090 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.118759 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152678 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110855 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.112912 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106199 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.070580 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.075661 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.068039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.189888
Printed all double excitations greater than 0.062789
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2478 %
Double Excitation Contribution : 8.7522 %
||T1||/||T2|| : 3.2289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | -0.427490 |
| 3 1 | 2 2 | 6 | | 0.854158 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.084533 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.072647 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.114881 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130746 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.118354 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089824 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.099202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.191047
Printed all double excitations greater than 0.059168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7300 %
Double Excitation Contribution : 9.2700 %
||T1||/||T2|| : 3.1285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | -0.951311 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.108263 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.168867 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.107606 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.138857 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.127979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.190505
Printed all double excitations greater than 0.060893
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.271097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166678 4.535544
2 0.271102 7.377052
Converged root to diff. -0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.501926981379118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1484 %
Double Excitation Contribution : 9.8516 %
||T1||/||T2|| : 3.0250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.848202 |
| 3 1 | 2 2 | 6 | | 0.425078 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.118702 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152628 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110831 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.112909 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106207 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.070549 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.075626 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.068023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.189893
Printed all double excitations greater than 0.062774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2518 %
Double Excitation Contribution : 8.7482 %
||T1||/||T2|| : 3.2297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | -0.427473 |
| 3 1 | 2 2 | 6 | | 0.854190 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.084504 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.072627 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.114843 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130698 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.118325 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089823 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.099212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.191052
Printed all double excitations greater than 0.059155
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.166678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166682 4.535651
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.606346534991654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1484 %
Double Excitation Contribution : 9.8516 %
||T1||/||T2|| : 3.0250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.848202 |
| 3 1 | 2 2 | 6 | | 0.425078 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.118702 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152628 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110831 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.112909 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106207 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.070549 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.075626 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.068023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.189893
Printed all double excitations greater than 0.062774
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
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= 0.401720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1437596785 3.9118998448
2 0.2565188933 6.9802341618
3 0.4016455978 10.9293326780
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.629268976275378
@@ 3 2 -7.516509761477175
@@ 3 3 -7.371383056943492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4184 %
Double Excitation Contribution (+/-): 0.0042 % / 1.5774 %
||T1||/||T2|| : 7.8884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.788320 |
| 3 1 | 2 2 | 6 | | 0.576850 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043975 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060996 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042298 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047812 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.043310 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198412
Printed all double excitations greater than 0.025152
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8560 %
Double Excitation Contribution (+/-): 0.0037 % / 2.1404 %
||T1||/||T2|| : 6.7558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | -0.582976 |
| 3 1 | 2 2 | 6 | | 0.786001 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.041251 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.055839 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.039336 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046980 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042905 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044632 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060278 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040086 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041778 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.036447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197844
Printed all double excitations greater than 0.029285
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0444 %
Double Excitation Contribution (+/-): 0.0048 % / 1.9508 %
||T1||/||T2|| : 7.0806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 6 | | 0.198296 |
| 3 1 | 3 2 | 7 | | -0.967789 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.064610 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.072126 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.050694 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.048060 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.046929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.198035
Printed all double excitations greater than 0.027968
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= 0.401646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143760 3.911900
2 0.256519 6.980234
3 0.401646 10.929333
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -7.371383058833617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4184 %
Double Excitation Contribution (+/-): 0.0042 % / 1.5774 %
||T1||/||T2|| : 7.8884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.788320 |
| 3 1 | 2 2 | 6 | | 0.576850 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043975 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060996 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042298 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047812 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.043310 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198412
Printed all double excitations greater than 0.025152
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8560 %
Double Excitation Contribution (+/-): 0.0037 % / 2.1404 %
||T1||/||T2|| : 6.7558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | -0.582976 |
| 3 1 | 2 2 | 6 | | 0.786001 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.041251 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.055839 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.039336 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046980 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042905 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044632 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060278 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040086 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041778 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.036447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197844
Printed all double excitations greater than 0.029285
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0444 %
Double Excitation Contribution (+/-): 0.0048 % / 1.9508 %
||T1||/||T2|| : 7.0806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 6 | | 0.198296 |
| 3 1 | 3 2 | 7 | | -0.967789 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.064610 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.072126 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.050694 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.048060 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.046929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.198035
Printed all double excitations greater than 0.027968
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= 0.256519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143757 3.911817
2 0.256515 6.980128
Converged root to diff. 0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.516513662948159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4184 %
Double Excitation Contribution (+/-): 0.0042 % / 1.5775 %
||T1||/||T2|| : 7.8884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.788331 |
| 3 1 | 2 2 | 6 | | 0.576836 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043976 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060997 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042299 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047813 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.043311 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198412
Printed all double excitations greater than 0.025152
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8560 %
Double Excitation Contribution (+/-): 0.0037 % / 2.1403 %
||T1||/||T2|| : 6.7559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | -0.582960 |
| 3 1 | 2 2 | 6 | | 0.786012 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.041250 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.055837 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.039336 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046979 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042904 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044632 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060279 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040086 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041779 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.036447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197844
Printed all double excitations greater than 0.029285
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143754 3.911758
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.629274195736205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4184 %
Double Excitation Contribution (+/-): 0.0042 % / 1.5775 %
||T1||/||T2|| : 7.8884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.788331 |
| 3 1 | 2 2 | 6 | | 0.576836 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043976 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060997 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042299 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047813 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.043311 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198412
Printed all double excitations greater than 0.025152
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 102
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= 0.666449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4160253226 11.3206248949
2 0.5494572704 14.9514928916
3 0.6597571819 17.9529061614
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.357003332123517
@@ 4 2 -7.223571384355094
@@ 4 3 -7.113271472867357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0631 %
Double Excitation Contribution : 13.9369 %
||T1||/||T2|| : 2.4850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.927698 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.078894 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.106931 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.106931 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.140141 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.081526 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.081526 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.106064 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.144251 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.106537 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.108194 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.100812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.185540
Printed all double excitations greater than 0.074664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6406 %
Double Excitation Contribution : 96.3594 %
||T1||/||T2|| : 0.1944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.190799 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.432095 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.462160 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.462160 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.398059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8993
Printed all single excitations greater than 0.038161
Printed all double excitations greater than 0.196326
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9529 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 2 2 | 6 5 | 38 | -0.656670 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.242076 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.656670 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.242076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
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= 0.659757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416026 11.320643
2 0.549468 14.951776
3 0.659768 17.953205
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.113260485801777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0636 %
Double Excitation Contribution : 13.9364 %
||T1||/||T2|| : 2.4850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.927701 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.078887 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.106924 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.106924 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.140135 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.081524 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.081524 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.106067 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.144253 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.106538 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.108195 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.100813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.185541
Printed all double excitations greater than 0.074663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6401 %
Double Excitation Contribution : 96.3599 %
||T1||/||T2|| : 0.1944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.190786 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.432096 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.462162 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.462162 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.398062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8993
Printed all single excitations greater than 0.038158
Printed all double excitations greater than 0.196326
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9532 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 2 2 | 6 5 | 38 | -0.656670 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.242076 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.656670 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.242076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
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= 0.549468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416037 11.320934
2 0.549634 14.956291
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= 0.549634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416037 11.320934
2 0.549633 14.956284
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.223395317597891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0746 %
Double Excitation Contribution : 13.9254 %
||T1||/||T2|| : 2.4862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.927760 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.078775 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.106808 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.106808 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.140040 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.081487 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.081487 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.106068 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.144256 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.106527 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.108209 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.100849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.185553
Printed all double excitations greater than 0.074634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6322 %
Double Excitation Contribution : 96.3678 %
||T1||/||T2|| : 0.1941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.190579 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.432104 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.462184 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.462184 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.398079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8993
Printed all single excitations greater than 0.038117
Printed all double excitations greater than 0.196334
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.416037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416049 11.321263
Converged root to diff. -0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.356979893939147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0816 %
Double Excitation Contribution : 13.9184 %
||T1||/||T2|| : 2.4869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.927798 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.078723 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.106761 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.106761 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.140003 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.081473 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.081473 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.106028 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.144220 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.106500 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.108210 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.100855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.185560
Printed all double excitations greater than 0.074615
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202
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= 0.671374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4196586554 11.4194929101
2 0.5261603598 14.3175517062
3 0.6646898763 18.0871316045
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.353369999309272
@@ 4 2 -7.246868294959783
@@ 4 3 -7.108338778445784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9014 %
Double Excitation Contribution (+/-): 0.0040 % / 2.0946 %
||T1||/||T2|| : 6.8302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.989449 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.061034 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079855 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.058630 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.057302 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.197890
Printed all double excitations greater than 0.028973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0104 % / 99.9896 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.420094 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.470102 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.470102 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.458859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9105
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2887 %
Double Excitation Contribution (+/-): 0.0047 % / 99.7066 %
||T1||/||T2|| : 0.0538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.053728 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.654696 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.238818 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.654692 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.238814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.010746
Printed all double excitations greater than 0.199711
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= 0.664690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419658 11.419488
2 0.526171 14.317837
3 0.664701 18.087430
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.108327809913637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9014 %
Double Excitation Contribution (+/-): 0.0040 % / 2.0946 %
||T1||/||T2|| : 6.8302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.989449 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.061034 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079855 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.058630 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.057302 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.197890
Printed all double excitations greater than 0.028973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0104 % / 99.9896 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.420094 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.470102 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.470102 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.458859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9105
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2887 %
Double Excitation Contribution (+/-): 0.0047 % / 99.7066 %
||T1||/||T2|| : 0.0538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.053726 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.654696 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.238818 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.654692 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.238814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.010745
Printed all double excitations greater than 0.199711
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= 0.526171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419655 11.419384
2 0.526380 14.323528
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= 0.526380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419655 11.419384
2 0.526380 14.323520
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.246648970439870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9014 %
Double Excitation Contribution (+/-): 0.0040 % / 2.0946 %
||T1||/||T2|| : 6.8302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.989449 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.061034 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079855 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.058630 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.057302 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.197890
Printed all double excitations greater than 0.028973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0104 % / 99.9896 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.420068 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.470090 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.470090 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.458840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9105
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.419655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419652 11.419309
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.353376774028100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9014 %
Double Excitation Contribution (+/-): 0.0040 % / 2.0946 %
||T1||/||T2|| : 6.8302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.989449 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.061034 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079855 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.058630 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.057302 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.197890
Printed all double excitations greater than 0.028973
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.7281398792
Total MP2 energy: -7.7616263462
Total CC2 energy: -7.7617399127
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1289690 | 3.50942 | 28305.422 | 96.90 |
| ^1A1 | 2 | 0.2447750 | 6.66067 | 53721.913 | 96.88 |
| ^1A1 | 3 | 0.2687525 | 7.31313 | 58984.352 | 96.15 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1086879 | 2.95755 | 23854.226 | 99.53 |
| ^3A1 | 2 | 0.2149272 | 5.84847 | 47171.073 | 99.32 |
| ^3A1 | 3 | 0.2677188 | 7.28500 | 58757.479 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1758850 | 4.78607 | 38602.286 | 95.84 |
| ^1B1 | 2 | 0.2780542 | 7.56624 | 61025.851 | 96.38 |
| ^1B1 | 3 | 0.4506233 | 12.26208 | 98900.387 | 97.02 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1467523 | 3.99333 | 32208.401 | 99.53 |
| ^3B1 | 2 | 0.2619051 | 7.12680 | 57481.518 | 99.12 |
| ^3B1 | 3 | 0.4076143 | 11.09175 | 89460.998 | 99.44 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1758850 | 4.78607 | 38602.286 | 95.84 |
| ^1B2 | 2 | 0.2780542 | 7.56624 | 61025.851 | 96.38 |
| ^1B2 | 3 | 0.4506233 | 12.26208 | 98900.387 | 97.02 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1467523 | 3.99333 | 32208.401 | 99.53 |
| ^3B2 | 2 | 0.2619051 | 7.12680 | 57481.518 | 99.12 |
| ^3B2 | 3 | 0.4076143 | 11.09175 | 89460.998 | 99.44 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4315259 | 11.74242 | 94708.982 | 95.51 |
| ^1A2 | 2 | 0.7185562 | 19.55291 | 157704.859 | 0.20 |
| ^1A2 | 3 | 0.8503258 | 23.13854 | 186624.937 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4278189 | 11.64154 | 93895.398 | 99.45 |
| ^3A2 | 2 | 0.7179105 | 19.53534 | 157563.135 | 0.00 |
| ^3A2 | 3 | 0.8503286 | 23.13862 | 186625.547 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.6327709187
2 ^1A1 -7.5169648656
3 ^1A1 -7.4929874279
1 ^3A1 -7.6530520592
2 ^3A1 -7.5468126892
3 ^3A1 -7.4940211381
1 ^1B1 -7.5858549551
2 ^1B1 -7.4836856728
3 ^1B1 -7.3111165882
1 ^3B1 -7.6149876367
2 ^3B1 -7.4998348448
3 ^3B1 -7.3541256089
1 ^1B2 -7.5858549551
2 ^1B2 -7.4836856728
3 ^1B2 -7.3111165882
1 ^3B2 -7.6149876367
2 ^3B2 -7.4998348448
3 ^3B2 -7.3541256089
1 ^1A2 -7.3302140369
2 ^1A2 -7.0431836962
3 ^1A2 -6.9114141270
1 ^3A2 -7.3339209971
2 ^3A2 -7.0438294400
3 ^3A2 -6.9114113456
Total SCF energy: -7.7281398792
Total RSTAR energy: -7.7617399127
Total CCSD energy: -7.7729439076
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1213537 | 3.30220 | 26634.049 | 91.71 |
| ^1A1 | 2 | 0.2351141 | 6.39778 | 51601.569 | 91.90 |
| ^1A1 | 3 | 0.2629518 | 7.15528 | 57711.245 | 91.81 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1077242 | 2.93132 | 23642.731 | 98.83 |
| ^3A1 | 2 | 0.2110194 | 5.74213 | 46313.397 | 98.25 |
| ^3A1 | 3 | 0.2617028 | 7.12130 | 57437.128 | 97.81 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1668351 | 4.53981 | 36616.071 | 90.29 |
| ^1B1 | 2 | 0.2712271 | 7.38046 | 59527.463 | 91.38 |
| ^1B1 | 3 | 0.4397205 | 11.96540 | 96507.493 | 90.87 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1437999 | 3.91299 | 31560.424 | 98.45 |
| ^3B1 | 2 | 0.2565761 | 6.98179 | 56311.955 | 97.89 |
| ^3B1 | 3 | 0.4017198 | 10.93135 | 88167.306 | 98.08 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1668351 | 4.53981 | 36616.071 | 90.29 |
| ^1B2 | 2 | 0.2712271 | 7.38046 | 59527.463 | 91.38 |
| ^1B2 | 3 | 0.4397205 | 11.96540 | 96507.493 | 90.87 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1437999 | 3.91299 | 31560.424 | 98.45 |
| ^3B2 | 2 | 0.2565761 | 6.98179 | 56311.955 | 97.89 |
| ^3B2 | 3 | 0.4017198 | 10.93135 | 88167.306 | 98.08 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4164279 | 11.33158 | 91395.366 | 86.51 |
| ^1A2 | 2 | 0.5558618 | 15.12577 | 121997.566 | 3.37 |
| ^1A2 | 3 | 0.6664490 | 18.13500 | 146268.638 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4197172 | 11.42109 | 92117.282 | 97.94 |
| ^3A2 | 2 | 0.5326604 | 14.49443 | 116905.454 | 0.00 |
| ^3A2 | 3 | 0.6713743 | 18.26902 | 147349.626 | 0.28 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.6515902507
2 ^1A1 -7.5378298554
3 ^1A1 -7.5099921257
1 ^3A1 -7.6652196958
2 ^3A1 -7.5619245416
3 ^3A1 -7.5112410953
1 ^1B1 -7.6061088103
2 ^1B1 -7.5017168262
3 ^1B1 -7.3332234125
1 ^3B1 -7.6291440339
2 ^3B1 -7.5163677604
3 ^3B1 -7.3712240998
1 ^1B2 -7.6061088103
2 ^1B2 -7.5017168262
3 ^1B2 -7.3332234125
1 ^3B2 -7.6291440339
2 ^3B2 -7.5163677604
3 ^3B2 -7.3712240998
1 ^1A2 -7.3565159756
2 ^1A2 -7.2170820932
3 ^1A2 -7.1064949511
1 ^3A2 -7.3532266844
2 ^3A2 -7.2402834610
3 ^3A2 -7.1015696061
Total SCF energy: -7.7281398792
Total RSTAR energy: -7.7729439076
Total CC3 energy: -7.7730286547
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1211144 | 3.29569 | 26581.548 | 91.56 |
| ^1A1 | 2 | 0.2350182 | 6.39517 | 51580.530 | 91.79 |
| ^1A1 | 3 | 0.2628809 | 7.15335 | 57695.692 | 91.68 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1077551 | 2.93217 | 23649.511 | 98.81 |
| ^3A1 | 2 | 0.2110417 | 5.74274 | 46318.298 | 98.22 |
| ^3A1 | 3 | 0.2616373 | 7.11951 | 57422.750 | 97.77 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1666821 | 4.53565 | 36582.496 | 90.15 |
| ^1B1 | 2 | 0.2711017 | 7.37705 | 59499.939 | 91.25 |
| ^1B1 | 3 | 0.4396386 | 11.96317 | 96489.510 | 90.73 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1437545 | 3.91176 | 31550.457 | 98.42 |
| ^3B1 | 2 | 0.2565150 | 6.98013 | 56298.533 | 97.86 |
| ^3B1 | 3 | 0.4016456 | 10.92933 | 88151.018 | 98.04 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1666821 | 4.53565 | 36582.496 | 90.15 |
| ^1B2 | 2 | 0.2711017 | 7.37705 | 59499.939 | 91.25 |
| ^1B2 | 3 | 0.4396386 | 11.96317 | 96489.510 | 90.73 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1437545 | 3.91176 | 31550.457 | 98.42 |
| ^3B2 | 2 | 0.2565150 | 6.98013 | 56298.533 | 97.86 |
| ^3B2 | 3 | 0.4016456 | 10.92933 | 88151.018 | 98.04 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4160488 | 11.32126 | 91312.148 | 86.08 |
| ^1A2 | 2 | 0.5496333 | 14.95628 | 120630.573 | 3.63 |
| ^1A2 | 3 | 0.6597682 | 17.95321 | 144802.374 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4196519 | 11.41931 | 92102.941 | 97.90 |
| ^3A2 | 2 | 0.5263797 | 14.32352 | 115526.986 | 0.00 |
| ^3A2 | 3 | 0.6647008 | 18.08743 | 145884.972 | 0.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.6519142116
2 ^1A1 -7.5380104634
3 ^1A1 -7.5101477347
1 ^3A1 -7.6652735542
2 ^3A1 -7.5619869573
3 ^3A1 -7.5113913512
1 ^1B1 -7.6063465350
2 ^1B1 -7.5019269814
3 ^1B1 -7.3333900955
1 ^3B1 -7.6292741957
2 ^3B1 -7.5165136629
3 ^3B1 -7.3713830588
1 ^1B2 -7.6063465350
2 ^1B2 -7.5019269814
3 ^1B2 -7.3333900955
1 ^3B2 -7.6292741957
2 ^3B2 -7.5165136629
3 ^3B2 -7.3713830588
1 ^1A2 -7.3569798939
2 ^1A2 -7.2233953176
3 ^1A2 -7.1132604858
1 ^3A2 -7.3533767740
2 ^3A2 -7.2466489704
3 ^3A2 -7.1083278099
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 210.584 32.732
Date and time (Linux) : Wed Oct 9 17:19:32 2019
Host name : nazare063.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 minutes 31 seconds
Total wall time used in DALTON: 32.77 seconds
Date and time (Linux) : Wed Oct 9 17:19:32 2019
Host name : nazare063.cluster
Reference in New Issue Copy Permalink