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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 17:21:14 2019
Host name : nazare020.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
1 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 1.500
*******************************************************************
*********** 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: 0.03 seconds
Total wall time used in HERMIT: 0.03 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 17:21:15 2019
Host name : nazare020.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 20 | 11 4 4 1
@ Number of basis functions 20 | 11 4 4 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -7.68497572643 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 : 0.020 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.728139879153
@ Nuclear repulsion: 2.000000000000
@ Electronic energy: -9.728139879153
@ Final gradient norm: 0.000000926299
Date and time (Linux) : Wed Oct 9 17:21:15 2019
Host name : nazare020.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 : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 17:21:15 2019
Host name : nazare020.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.5021
In total frozen-core per symmetry-class: 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster MP2 energy : -7.7532467946175849
Iter. 1: Coupled cluster CC2 energy : -7.7532458523761321
Iter. 2: Coupled cluster CC2 energy : -7.7533078676345095
Iter. 3: Coupled cluster CC2 energy : -7.7533160119127098
Iter. 4: Coupled cluster CC2 energy : -7.7533147489061021
Iter. 5: Coupled cluster CC2 energy : -7.7533150951244414
Iter. 6: Coupled cluster CC2 energy : -7.7533151226402222
Iter. 7: Coupled cluster CC2 energy : -7.7533151245970897
CC2 energy converged to within 0.10D-07 is -7.753315124597
Final 2-norm of the CC vector function: 1.73357825D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.7281398792
Total MP2 energy: -7.7532467946
Total CC2 energy: -7.7533151246
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 75
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1310904567 3.5671527832
2 0.2457365092 6.6868305670
3 0.2700447617 7.3482917635
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.622224667907958
@@ 1 2 -7.507578615368709
@@ 1 3 -7.483270362932687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9184 %
Double Excitation Contribution : 3.0816 %
||T1||/||T2|| : 5.6081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.907642 |
| 1 1 | 3 1 | 3 | | -0.337026 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073852 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.097712 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.075469 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.058786 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.042837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.196894
Printed all double excitations greater than 0.035109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8899 %
Double Excitation Contribution : 3.1101 %
||T1||/||T2|| : 5.5815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.966110 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.049986 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.112883 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.038181 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.053867 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.074472 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.049421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.196865
Printed all double excitations greater than 0.035271
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1824 %
Double Excitation Contribution : 3.8176 %
||T1||/||T2|| : 5.0194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.349905 |
| 1 1 | 3 1 | 3 | | 0.906831 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.044641 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.050281 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.085452 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.039389 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.095531 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.075321 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.062393 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.052062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.196145
Printed all double excitations greater than 0.039078
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 141
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1101577142 2.9975438858
2 0.2155445440 5.8652654008
3 0.2691215752 7.3231705817
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.643157410360478
@@ 1 2 -7.537770580608104
@@ 1 3 -7.484193549407355
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5493 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4507 %
||T1||/||T2|| : 14.8618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.867878 |
| 1 1 | 2 1 | 2 | | -0.356163 |
| 1 1 | 3 1 | 3 | | -0.292741 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.031341 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033732 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028796 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.023830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199549
Printed all double excitations greater than 0.013427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3263 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6737 %
||T1||/||T2|| : 12.1421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.296520 |
| 1 1 | 2 1 | 2 | | 0.893841 |
| 1 1 | 3 1 | 3 | | -0.270929 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052256 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.026328 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.038441 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.027490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.016416
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1165 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8835 %
||T1||/||T2|| : 10.5915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.372492 |
| 1 1 | 3 1 | 3 | | 0.905490 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038841 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.030841 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.020578 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.045610 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.036771 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.032848 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.023791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199114
Printed all double excitations greater than 0.018799
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1771682303 4.8209927855
2 0.2793221042 7.6007410969
3 0.4516066610 12.2888423645
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.576146894260754
@@ 2 2 -7.473993020354961
@@ 2 3 -7.301708463588983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8463 %
Double Excitation Contribution : 4.1537 %
||T1||/||T2|| : 4.8036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.881293 |
| 2 1 | 2 1 | 2 | | 0.425303 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087282 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105861 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.079703 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.070862 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.051880 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.045830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.195802
Printed all double excitations greater than 0.040761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4029 %
Double Excitation Contribution : 3.5971 %
||T1||/||T2|| : 5.1769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.421065 |
| 2 1 | 2 1 | 2 | | 0.886902 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.046719 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.072589 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.045474 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.067282 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.075067 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.079243 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.050928 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.052330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.196370
Printed all double excitations greater than 0.037932
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0382 %
Double Excitation Contribution : 2.9618 %
||T1||/||T2|| : 5.7239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | -0.984702 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.034532 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.051986 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.083745 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.061633 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.081343 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.062894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.197016
Printed all double excitations greater than 0.034420
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1476281330 4.0171658459
2 0.2627681514 7.1502851261
3 0.4087836025 11.1235676672
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.605686991646637
@@ 2 2 -7.490546973189827
@@ 2 3 -7.344531522066364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5430 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4570 %
||T1||/||T2|| : 14.7585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.779676 |
| 2 1 | 2 1 | 2 | | 0.593885 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.023394 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034939 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.024742 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.027711 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.020762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199542
Printed all double excitations greater than 0.013521
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1332 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8668 %
||T1||/||T2|| : 10.6944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.610650 |
| 2 1 | 2 1 | 2 | | 0.771698 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031110 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042772 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028407 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.030899 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.021445 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026253 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035079 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.023620 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.024173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.018620
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4526 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5474 %
||T1||/||T2|| : 13.4786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.222669 |
| 2 1 | 3 1 | 3 | | -0.969543 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.015919 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.016379 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.031320 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.036421 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.029980 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.026253 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.021507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199452
Printed all double excitations greater than 0.014798
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1771682303 4.8209927855
2 0.2793221042 7.6007410969
3 0.4516066610 12.2888423645
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.576146894260754
@@ 3 2 -7.473993020354963
@@ 3 3 -7.301708463588982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8463 %
Double Excitation Contribution : 4.1537 %
||T1||/||T2|| : 4.8036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.881293 |
| 3 1 | 2 1 | 2 | | 0.425303 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087282 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105861 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.079703 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.070862 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.051880 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.045830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.195802
Printed all double excitations greater than 0.040761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4029 %
Double Excitation Contribution : 3.5971 %
||T1||/||T2|| : 5.1769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.421065 |
| 3 1 | 2 1 | 2 | | 0.886902 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.046719 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.072589 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.045474 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.067282 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.075067 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.079243 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.050928 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.052330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.196370
Printed all double excitations greater than 0.037932
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0382 %
Double Excitation Contribution : 2.9618 %
||T1||/||T2|| : 5.7239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | -0.984702 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.034532 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.051986 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.083745 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.061633 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.081343 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.062894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.197016
Printed all double excitations greater than 0.034420
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1476281330 4.0171658459
2 0.2627681514 7.1502851261
3 0.4087836025 11.1235676672
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.605686991646636
@@ 3 2 -7.490546973189828
@@ 3 3 -7.344531522066365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5430 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4570 %
||T1||/||T2|| : 14.7585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.779676 |
| 3 1 | 2 1 | 2 | | 0.593885 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.023394 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034939 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.024742 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.027711 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.020762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199542
Printed all double excitations greater than 0.013521
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1332 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8668 %
||T1||/||T2|| : 10.6944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.610650 |
| 3 1 | 2 1 | 2 | | 0.771698 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031110 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042772 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028407 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.030899 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.021445 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026253 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035079 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.023620 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.024173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.018620
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4526 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5474 %
||T1||/||T2|| : 13.4786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.222669 |
| 3 1 | 3 1 | 3 | | -0.969543 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.015919 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.016379 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.031320 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.036421 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.029980 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.026253 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.021507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199452
Printed all double excitations greater than 0.014798
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 26
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4325015503 11.7689658575
2 0.7185596879 19.5530037461
3 0.8503257940 23.1385418838
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.320813574262887
@@ 4 2 -7.034755436666223
@@ 4 3 -6.902989330612233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5258 %
Double Excitation Contribution : 4.4742 %
||T1||/||T2|| : 4.6206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.977373 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.048932 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.047828 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.047828 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063002 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.077570 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.090524 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.090512 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.067590 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.053882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.195475
Printed all double excitations greater than 0.042305
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2059 %
Double Excitation Contribution : 99.7941 %
||T1||/||T2|| : 0.0454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.045381 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.045381
Printed all double excitations greater than 0.199794
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 1 1 | 2 1 | 2 | -0.707099 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 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: 51
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4287806424 11.6677148013
2 0.7179104728 19.5353377026
3 0.8503286134 23.1386186039
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.324534482229379
@@ 4 2 -7.035404651839483
@@ 4 3 -6.902986511197584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4584 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5416 %
||T1||/||T2|| : 13.5517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.997288 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.029351 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.039806 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.032853 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.030721 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.026083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.014718
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 1 1 | 1 1 | (-) 1 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 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 1 | 1 | | 0.005232 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.999986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.005232
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 : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster RSTAR energy : -7.7533151245970897
Iter. 1: Coupled cluster CCSD energy : -7.7602946531946300
Iter. 2: Coupled cluster CCSD energy : -7.7635895533433574
Iter. 3: Coupled cluster CCSD energy : -7.7637344004490716
Iter. 4: Coupled cluster CCSD energy : -7.7637978296894259
Iter. 5: Coupled cluster CCSD energy : -7.7637963886943151
Iter. 6: Coupled cluster CCSD energy : -7.7637982409155830
Iter. 7: Coupled cluster CCSD energy : -7.7638014626463443
Iter. 8: Coupled cluster CCSD energy : -7.7638016826257150
Iter. 9: Coupled cluster CCSD energy : -7.7638015420797792
Iter. 10: Coupled cluster CCSD energy : -7.7638014503856807
Iter. 11: Coupled cluster CCSD energy : -7.7638014363021091
Iter. 12: Coupled cluster CCSD energy : -7.7638014413141221
CCSD energy converged to within 0.10D-07 is -7.763801441314
Final 2-norm of the CC vector function: 1.92272292D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.7281398792
Total RSTAR energy: -7.7533151246
Total CCSD energy: -7.7638014413
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 75
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1225302075 3.3342165528
2 0.2352129993 6.4004712960
3 0.2634661611 7.1692789371
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.641271233844136
@@ 1 2 -7.528588441982095
@@ 1 3 -7.500335280175752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2825 %
Double Excitation Contribution : 8.7175 %
||T1||/||T2|| : 3.2359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.879911 |
| 1 1 | 3 1 | 3 | | -0.325015 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110051 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.164507 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.119686 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.099850 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.099096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191084
Printed all double excitations greater than 0.059051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6283 %
Double Excitation Contribution : 8.3717 %
||T1||/||T2|| : 3.3083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.930918 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097275 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.165994 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.095090 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.131757 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.112288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.191445
Printed all double excitations greater than 0.057868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4987 %
Double Excitation Contribution : 8.5013 %
||T1||/||T2|| : 3.2807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.346762 |
| 1 1 | 3 1 | 3 | | 0.875930 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.106704 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.066993 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.145119 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.113773 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.106150 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.101782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.191310
Printed all double excitations greater than 0.058314
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 141
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1089238583 2.9639689583
2 0.2110460761 5.7428558615
3 0.2623541590 7.1390198183
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.654877582995333
@@ 1 2 -7.552755365260539
@@ 1 3 -7.501447282363458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8016 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1984 %
||T1||/||T2|| : 9.0797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.875930 |
| 1 1 | 2 1 | 2 | | -0.326298 |
| 1 1 | 3 1 | 3 | | -0.298937 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.051746 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.048549 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.050368 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.045033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1840 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8160 %
||T1||/||T2|| : 7.3530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.245975 |
| 1 1 | 2 1 | 2 | | 0.906930 |
| 1 1 | 3 1 | 3 | | -0.261413 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.080583 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.027890 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044907 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.056347 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.052854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198176
Printed all double excitations greater than 0.026952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7137 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2863 %
||T1||/||T2|| : 6.5375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.369040 |
| 1 1 | 3 1 | 3 | | 0.897729 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046583 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.058322 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.031305 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.072787 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.056248 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.055101 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.050621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.197700
Printed all double excitations greater than 0.030241
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1673170738 4.5529291809
2 0.2717644808 7.3950877005
3 0.4400095629 11.9732692727
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.596484367482380
@@ 2 2 -7.492036960558789
@@ 2 3 -7.323791878394155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9510 %
Double Excitation Contribution : 10.0490 %
||T1||/||T2|| : 2.9919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.849308 |
| 2 1 | 2 1 | 2 | | 0.420498 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.121008 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154719 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111597 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.114406 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.108281 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.071285 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.076176 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.189685
Printed all double excitations greater than 0.063400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0515 %
Double Excitation Contribution : 8.9485 %
||T1||/||T2|| : 3.1898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.423051 |
| 2 1 | 2 1 | 2 | | 0.855249 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.084284 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.072587 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.117755 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133355 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.119529 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.091085 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.101553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.190842
Printed all double excitations greater than 0.059828
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5656 %
Double Excitation Contribution : 9.4344 %
||T1||/||T2|| : 3.0983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | -0.950417 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.110424 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.170687 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.108347 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.140188 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.129802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.190332
Printed all double excitations greater than 0.061431
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1442669627 3.9257037513
2 0.2567957149 6.9877668608
3 0.4022448629 10.9456395112
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.619534478595569
@@ 2 2 -7.507005726444062
@@ 2 3 -7.361556578401521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3820 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6180 %
||T1||/||T2|| : 7.7978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.789068 |
| 2 1 | 2 1 | 2 | | 0.575099 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.045112 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061966 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042660 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048489 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.044217 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.034620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198375
Printed all double excitations greater than 0.025440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8166 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1834 %
||T1||/||T2|| : 6.6933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.581428 |
| 2 1 | 2 1 | 2 | | 0.786599 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041844 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.056240 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039452 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047272 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.043441 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.045715 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061222 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.040390 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.042436 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.037231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197805
Printed all double excitations greater than 0.029553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9959 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0041 %
||T1||/||T2|| : 6.9927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.199724 |
| 2 1 | 3 1 | 3 | | -0.967264 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.065622 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.073064 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051058 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.048743 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.047879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.197986
Printed all double excitations greater than 0.028313
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1673170738 4.5529291809
2 0.2717644808 7.3950877005
3 0.4400095629 11.9732692727
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.596484367482380
@@ 3 2 -7.492036960558790
@@ 3 3 -7.323791878394156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9510 %
Double Excitation Contribution : 10.0490 %
||T1||/||T2|| : 2.9919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.849308 |
| 3 1 | 2 1 | 2 | | 0.420498 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.121008 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154719 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111597 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.114406 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.108281 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.071285 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.076176 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.189685
Printed all double excitations greater than 0.063400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0515 %
Double Excitation Contribution : 8.9485 %
||T1||/||T2|| : 3.1898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.423051 |
| 3 1 | 2 1 | 2 | | 0.855249 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.084284 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.072587 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.117755 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133355 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.119529 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.091085 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.101553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.190842
Printed all double excitations greater than 0.059828
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5656 %
Double Excitation Contribution : 9.4344 %
||T1||/||T2|| : 3.0983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | -0.950417 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.110424 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.170687 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.108347 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.140188 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.129802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.190332
Printed all double excitations greater than 0.061431
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1442669627 3.9257037513
2 0.2567957149 6.9877668608
3 0.4022448629 10.9456395112
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.619534478595568
@@ 3 2 -7.507005726444061
@@ 3 3 -7.361556578401522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3820 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6180 %
||T1||/||T2|| : 7.7978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.789068 |
| 3 1 | 2 1 | 2 | | 0.575099 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.045112 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061966 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042660 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048489 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.044217 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.034620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198375
Printed all double excitations greater than 0.025440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8166 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1834 %
||T1||/||T2|| : 6.6933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.581428 |
| 3 1 | 2 1 | 2 | | 0.786599 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041844 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.056240 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039452 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047272 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.043441 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.045715 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061222 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.040390 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.042436 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.037231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197805
Printed all double excitations greater than 0.029553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9959 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0041 %
||T1||/||T2|| : 6.9927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.199724 |
| 3 1 | 3 1 | 3 | | -0.967264 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.065622 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.073064 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051058 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.048743 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.047879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.197986
Printed all double excitations greater than 0.028313
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 26
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4165336435 11.3344570093
2 0.5539463494 15.0736469451
3 0.6641958262 18.0736878169
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.347267797828224
@@ 4 2 -7.209855091917966
@@ 4 3 -7.099605615131185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1088 %
Double Excitation Contribution : 13.8912 %
||T1||/||T2|| : 2.4897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.927948 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076331 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.104254 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.104254 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.137926 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.080769 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.080769 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.109243 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.146891 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.107700 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.109769 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.103205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.927948
Printed all double excitations greater than 0.074542
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4567 %
Double Excitation Contribution : 96.5433 %
||T1||/||T2|| : 0.1892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.185922 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.431182 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.461723 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.461723 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.397923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8973
Printed all single excitations greater than 0.185922
Printed all double excitations greater than 0.196513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.655172 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.246187 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.655173 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.246187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4200601019 11.4304168230
2 0.5307757846 14.4431438029
3 0.6691269432 18.2078703376
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.343741339453496
@@ 4 2 -7.233025656756575
@@ 4 3 -7.094674498078074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8544 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1456 %
||T1||/||T2|| : 6.7532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.989214 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.062377 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.081012 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.059064 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.058118 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.056855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.197843
Printed all double excitations greater than 0.029296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.418826 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.468960 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.468962 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.457385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9080
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 : 18.2079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2939 %
Double Excitation Contribution (+/-): 0.0000 % / 99.7061 %
||T1||/||T2|| : 0.0543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.054214 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.653207 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.242923 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.653218 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.242894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.010843
Printed all double excitations greater than 0.199706
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster RSTAR energy : -7.7638014413141221
Iter. 1: Coupled cluster CC3 energy : -7.7638014413856080
CC3 energy converged to within 0.10D-07 is -7.763801441386
Final 2-norm of the CC vector function: 4.09054565D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.7281398792
Total RSTAR energy: -7.7638014413
Total CC3 energy: -7.7638014414
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 75
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.263466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1225302068 3.3342165353
2 0.2352129967 6.4004712245
3 0.2634661604 7.1692789173
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.641271234556754
@@ 1 2 -7.528588444681450
@@ 1 3 -7.500335280972712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2825 %
Double Excitation Contribution : 8.7175 %
||T1||/||T2|| : 3.2359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.879911 |
| 1 1 | 3 1 | 3 | | -0.325015 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110051 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.164507 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.119686 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.099850 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.099096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191084
Printed all double excitations greater than 0.059051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6283 %
Double Excitation Contribution : 8.3717 %
||T1||/||T2|| : 3.3083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.930918 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097275 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.165994 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.095090 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.131757 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.112288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.191445
Printed all double excitations greater than 0.057868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4987 %
Double Excitation Contribution : 8.5013 %
||T1||/||T2|| : 3.2807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.346762 |
| 1 1 | 3 1 | 3 | | 0.875930 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.106704 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.066993 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.145119 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.113773 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.106150 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.101782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.191310
Printed all double excitations greater than 0.058314
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= 0.263466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122530 3.334217
2 0.235213 6.400471
3 0.263466 7.169279
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 -7.500335280972712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2825 %
Double Excitation Contribution : 8.7175 %
||T1||/||T2|| : 3.2359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.879911 |
| 1 1 | 3 1 | 3 | | -0.325015 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110051 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.164507 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.119686 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.099850 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.099096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191084
Printed all double excitations greater than 0.059051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6283 %
Double Excitation Contribution : 8.3717 %
||T1||/||T2|| : 3.3083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.930918 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097275 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.165994 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.095090 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.131757 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.112288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.191445
Printed all double excitations greater than 0.057868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4987 %
Double Excitation Contribution : 8.5013 %
||T1||/||T2|| : 3.2807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.346762 |
| 1 1 | 3 1 | 3 | | 0.875930 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.106704 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.066993 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.145119 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.113773 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.106150 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.101782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.191310
Printed all double excitations greater than 0.058314
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= 0.235213
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122530 3.334217
2 0.235213 6.400471
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 -7.528588444681450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2825 %
Double Excitation Contribution : 8.7175 %
||T1||/||T2|| : 3.2359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.879911 |
| 1 1 | 3 1 | 3 | | -0.325015 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110051 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.164507 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.119686 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.099850 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.099096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191084
Printed all double excitations greater than 0.059051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6283 %
Double Excitation Contribution : 8.3717 %
||T1||/||T2|| : 3.3083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.930918 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097275 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.165994 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.095090 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.131757 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.112288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.191445
Printed all double excitations greater than 0.057868
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122530 3.334217
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.641271234556754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2825 %
Double Excitation Contribution : 8.7175 %
||T1||/||T2|| : 3.2359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.879911 |
| 1 1 | 3 1 | 3 | | -0.325015 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110051 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.164507 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.119686 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.099850 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.099096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191084
Printed all double excitations greater than 0.059051
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 141
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.262354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1089238571 2.9639689247
2 0.2110460758 5.7428558552
3 0.2623541574 7.1390197758
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.654877584304030
@@ 1 2 -7.552755365562203
@@ 1 3 -7.501447283996894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8016 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1984 %
||T1||/||T2|| : 9.0797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.875930 |
| 1 1 | 2 1 | 2 | | -0.326298 |
| 1 1 | 3 1 | 3 | | -0.298937 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.051746 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.048549 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.050368 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.045033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1840 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8160 %
||T1||/||T2|| : 7.3530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.245975 |
| 1 1 | 2 1 | 2 | | 0.906930 |
| 1 1 | 3 1 | 3 | | -0.261413 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.080583 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.027890 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044907 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.056347 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.052854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198176
Printed all double excitations greater than 0.026952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7137 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2863 %
||T1||/||T2|| : 6.5375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.369040 |
| 1 1 | 3 1 | 3 | | 0.897729 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046583 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.058322 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.031305 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.072787 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.056248 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.055101 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.050621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.197700
Printed all double excitations greater than 0.030241
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= 0.262354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108924 2.963969
2 0.211046 5.742856
3 0.262354 7.139020
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 -7.501447283996894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8016 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1984 %
||T1||/||T2|| : 9.0797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.875930 |
| 1 1 | 2 1 | 2 | | -0.326298 |
| 1 1 | 3 1 | 3 | | -0.298937 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.051746 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.048549 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.050368 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.045033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1840 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8160 %
||T1||/||T2|| : 7.3530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.245975 |
| 1 1 | 2 1 | 2 | | 0.906930 |
| 1 1 | 3 1 | 3 | | -0.261413 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.080583 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.027890 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044907 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.056347 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.052854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198176
Printed all double excitations greater than 0.026952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7137 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2863 %
||T1||/||T2|| : 6.5375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.369040 |
| 1 1 | 3 1 | 3 | | 0.897729 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046583 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.058322 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.031305 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.072787 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.056248 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.055101 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.050621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.197700
Printed all double excitations greater than 0.030241
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= 0.211046
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108924 2.963969
2 0.211046 5.742856
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.552755365562203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8016 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1984 %
||T1||/||T2|| : 9.0797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.875930 |
| 1 1 | 2 1 | 2 | | -0.326298 |
| 1 1 | 3 1 | 3 | | -0.298937 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.051746 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.048549 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.050368 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.045033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1840 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8160 %
||T1||/||T2|| : 7.3530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.245975 |
| 1 1 | 2 1 | 2 | | 0.906930 |
| 1 1 | 3 1 | 3 | | -0.261413 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.080583 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.027890 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044907 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.056347 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.052854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198176
Printed all double excitations greater than 0.026952
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.108924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108924 2.963969
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.654877584304030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8016 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1984 %
||T1||/||T2|| : 9.0797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.875930 |
| 1 1 | 2 1 | 2 | | -0.326298 |
| 1 1 | 3 1 | 3 | | -0.298937 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.051746 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.048549 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.050368 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.045033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021895
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.440010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1673170731 4.5529291604
2 0.2717644801 7.3950876816
3 0.4400095621 11.9732692515
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.596484368309869
@@ 2 2 -7.492036961322581
@@ 2 3 -7.323791879241951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9510 %
Double Excitation Contribution : 10.0490 %
||T1||/||T2|| : 2.9919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.849308 |
| 2 1 | 2 1 | 2 | | 0.420498 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.121008 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154719 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111597 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.114406 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.108281 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.071285 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.076176 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.189685
Printed all double excitations greater than 0.063400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0515 %
Double Excitation Contribution : 8.9485 %
||T1||/||T2|| : 3.1898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.423051 |
| 2 1 | 2 1 | 2 | | 0.855249 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.084284 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.072587 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.117755 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133355 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.119529 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.091085 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.101553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.190842
Printed all double excitations greater than 0.059828
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5656 %
Double Excitation Contribution : 9.4344 %
||T1||/||T2|| : 3.0983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | -0.950417 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.110424 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.170687 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.108347 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.140188 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.129802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.190332
Printed all double excitations greater than 0.061431
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= 0.440010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167317 4.552929
2 0.271764 7.395088
3 0.440010 11.973269
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 -7.323791879241951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9510 %
Double Excitation Contribution : 10.0490 %
||T1||/||T2|| : 2.9919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.849308 |
| 2 1 | 2 1 | 2 | | 0.420498 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.121008 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154719 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111597 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.114406 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.108281 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.071285 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.076176 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.189685
Printed all double excitations greater than 0.063400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0515 %
Double Excitation Contribution : 8.9485 %
||T1||/||T2|| : 3.1898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.423051 |
| 2 1 | 2 1 | 2 | | 0.855249 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.084284 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.072587 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.117755 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133355 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.119529 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.091085 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.101553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.190842
Printed all double excitations greater than 0.059828
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5656 %
Double Excitation Contribution : 9.4344 %
||T1||/||T2|| : 3.0983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | -0.950417 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.110424 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.170687 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.108347 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.140188 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.129802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.190332
Printed all double excitations greater than 0.061431
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= 0.271764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167317 4.552929
2 0.271764 7.395088
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.492036961322581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9510 %
Double Excitation Contribution : 10.0490 %
||T1||/||T2|| : 2.9919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.849308 |
| 2 1 | 2 1 | 2 | | 0.420498 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.121008 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154719 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111597 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.114406 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.108281 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.071285 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.076176 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.189685
Printed all double excitations greater than 0.063400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0515 %
Double Excitation Contribution : 8.9485 %
||T1||/||T2|| : 3.1898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.423051 |
| 2 1 | 2 1 | 2 | | 0.855249 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.084284 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.072587 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.117755 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133355 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.119529 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.091085 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.101553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.190842
Printed all double excitations greater than 0.059828
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.167317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167317 4.552929
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.596484368309869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9510 %
Double Excitation Contribution : 10.0490 %
||T1||/||T2|| : 2.9919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.849308 |
| 2 1 | 2 1 | 2 | | 0.420498 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.121008 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154719 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111597 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.114406 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.108281 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.071285 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.076176 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.189685
Printed all double excitations greater than 0.063400
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.402245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1442669615 3.9257037192
2 0.2567957133 6.9877668181
3 0.4022448616 10.9456394762
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.619534479847678
@@ 2 2 -7.507005728083620
@@ 2 3 -7.361556579760811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3820 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6180 %
||T1||/||T2|| : 7.7978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.789068 |
| 2 1 | 2 1 | 2 | | 0.575099 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.045112 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061966 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042660 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048489 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.044217 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.034620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198375
Printed all double excitations greater than 0.025440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8166 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1834 %
||T1||/||T2|| : 6.6933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.581428 |
| 2 1 | 2 1 | 2 | | 0.786599 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041844 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.056240 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039452 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047272 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.043441 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.045715 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061222 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.040390 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.042436 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.037231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197805
Printed all double excitations greater than 0.029553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9959 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0041 %
||T1||/||T2|| : 6.9927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.199724 |
| 2 1 | 3 1 | 3 | | -0.967264 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.065622 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.073064 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051058 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.048743 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.047879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.197986
Printed all double excitations greater than 0.028313
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= 0.402245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144267 3.925704
2 0.256796 6.987767
3 0.402245 10.945639
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 -7.361556579760811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3820 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6180 %
||T1||/||T2|| : 7.7978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.789068 |
| 2 1 | 2 1 | 2 | | 0.575099 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.045112 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061966 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042660 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048489 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.044217 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.034620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198375
Printed all double excitations greater than 0.025440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8166 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1834 %
||T1||/||T2|| : 6.6933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.581428 |
| 2 1 | 2 1 | 2 | | 0.786599 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041844 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.056240 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039452 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047272 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.043441 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.045715 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061222 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.040390 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.042436 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.037231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197805
Printed all double excitations greater than 0.029553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9959 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0041 %
||T1||/||T2|| : 6.9927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.199724 |
| 2 1 | 3 1 | 3 | | -0.967264 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.065622 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.073064 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051058 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.048743 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.047879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.197986
Printed all double excitations greater than 0.028313
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= 0.256796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144267 3.925704
2 0.256796 6.987767
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.507005728083620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3820 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6180 %
||T1||/||T2|| : 7.7978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.789068 |
| 2 1 | 2 1 | 2 | | 0.575099 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.045112 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061966 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042660 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048489 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.044217 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.034620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198375
Printed all double excitations greater than 0.025440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8166 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1834 %
||T1||/||T2|| : 6.6933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.581428 |
| 2 1 | 2 1 | 2 | | 0.786599 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041844 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.056240 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039452 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047272 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.043441 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.045715 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061222 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.040390 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.042436 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.037231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197805
Printed all double excitations greater than 0.029553
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144267 3.925704
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.619534479847679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3820 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6180 %
||T1||/||T2|| : 7.7978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.789068 |
| 2 1 | 2 1 | 2 | | 0.575099 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.045112 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061966 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042660 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048489 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.044217 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.034620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198375
Printed all double excitations greater than 0.025440
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.440010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1673170731 4.5529291604
2 0.2717644801 7.3950876816
3 0.4400095621 11.9732692515
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.596484368309868
@@ 3 2 -7.492036961322582
@@ 3 3 -7.323791879241951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9510 %
Double Excitation Contribution : 10.0490 %
||T1||/||T2|| : 2.9919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.849308 |
| 3 1 | 2 1 | 2 | | 0.420498 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.121008 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154719 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111597 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.114406 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.108281 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.071285 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.076176 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.189685
Printed all double excitations greater than 0.063400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0515 %
Double Excitation Contribution : 8.9485 %
||T1||/||T2|| : 3.1898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.423051 |
| 3 1 | 2 1 | 2 | | 0.855249 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.084284 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.072587 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.117755 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133355 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.119529 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.091085 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.101553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.190842
Printed all double excitations greater than 0.059828
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5656 %
Double Excitation Contribution : 9.4344 %
||T1||/||T2|| : 3.0983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | -0.950417 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.110424 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.170687 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.108347 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.140188 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.129802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.190332
Printed all double excitations greater than 0.061431
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= 0.440010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167317 4.552929
2 0.271764 7.395088
3 0.440010 11.973269
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 -7.323791879241951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9510 %
Double Excitation Contribution : 10.0490 %
||T1||/||T2|| : 2.9919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.849308 |
| 3 1 | 2 1 | 2 | | 0.420498 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.121008 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154719 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111597 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.114406 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.108281 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.071285 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.076176 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.189685
Printed all double excitations greater than 0.063400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0515 %
Double Excitation Contribution : 8.9485 %
||T1||/||T2|| : 3.1898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.423051 |
| 3 1 | 2 1 | 2 | | 0.855249 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.084284 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.072587 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.117755 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133355 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.119529 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.091085 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.101553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.190842
Printed all double excitations greater than 0.059828
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5656 %
Double Excitation Contribution : 9.4344 %
||T1||/||T2|| : 3.0983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | -0.950417 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.110424 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.170687 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.108347 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.140188 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.129802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.190332
Printed all double excitations greater than 0.061431
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= 0.271764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167317 4.552929
2 0.271764 7.395088
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.492036961322581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9510 %
Double Excitation Contribution : 10.0490 %
||T1||/||T2|| : 2.9919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.849308 |
| 3 1 | 2 1 | 2 | | 0.420498 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.121008 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154719 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111597 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.114406 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.108281 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.071285 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.076176 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.189685
Printed all double excitations greater than 0.063400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0515 %
Double Excitation Contribution : 8.9485 %
||T1||/||T2|| : 3.1898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.423051 |
| 3 1 | 2 1 | 2 | | 0.855249 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.084284 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.072587 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.117755 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133355 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.119529 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.091085 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.101553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.190842
Printed all double excitations greater than 0.059828
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.167317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167317 4.552929
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.596484368309868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9510 %
Double Excitation Contribution : 10.0490 %
||T1||/||T2|| : 2.9919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.849308 |
| 3 1 | 2 1 | 2 | | 0.420498 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.121008 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154719 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111597 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.114406 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.108281 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.071285 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.076176 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.189685
Printed all double excitations greater than 0.063400
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.402245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1442669615 3.9257037192
2 0.2567957133 6.9877668181
3 0.4022448616 10.9456394762
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.619534479847678
@@ 3 2 -7.507005728083620
@@ 3 3 -7.361556579760811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3820 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6180 %
||T1||/||T2|| : 7.7978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.789068 |
| 3 1 | 2 1 | 2 | | 0.575099 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.045112 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061966 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042660 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048489 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.044217 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.034620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198375
Printed all double excitations greater than 0.025440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8166 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1834 %
||T1||/||T2|| : 6.6933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.581428 |
| 3 1 | 2 1 | 2 | | 0.786599 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041844 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.056240 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039452 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047272 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.043441 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.045715 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061222 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.040390 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.042436 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.037231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197805
Printed all double excitations greater than 0.029553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9959 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0041 %
||T1||/||T2|| : 6.9927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.199724 |
| 3 1 | 3 1 | 3 | | -0.967264 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.065622 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.073064 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051058 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.048743 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.047879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.197986
Printed all double excitations greater than 0.028313
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= 0.402245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144267 3.925704
2 0.256796 6.987767
3 0.402245 10.945639
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 -7.361556579760811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3820 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6180 %
||T1||/||T2|| : 7.7978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.789068 |
| 3 1 | 2 1 | 2 | | 0.575099 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.045112 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061966 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042660 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048489 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.044217 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.034620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198375
Printed all double excitations greater than 0.025440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8166 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1834 %
||T1||/||T2|| : 6.6933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.581428 |
| 3 1 | 2 1 | 2 | | 0.786599 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041844 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.056240 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039452 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047272 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.043441 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.045715 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061222 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.040390 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.042436 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.037231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197805
Printed all double excitations greater than 0.029553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9959 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0041 %
||T1||/||T2|| : 6.9927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.199724 |
| 3 1 | 3 1 | 3 | | -0.967264 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.065622 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.073064 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051058 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.048743 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.047879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.197986
Printed all double excitations greater than 0.028313
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= 0.256796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144267 3.925704
2 0.256796 6.987767
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.507005728083620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3820 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6180 %
||T1||/||T2|| : 7.7978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.789068 |
| 3 1 | 2 1 | 2 | | 0.575099 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.045112 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061966 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042660 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048489 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.044217 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.034620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198375
Printed all double excitations greater than 0.025440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8166 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1834 %
||T1||/||T2|| : 6.6933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.581428 |
| 3 1 | 2 1 | 2 | | 0.786599 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041844 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.056240 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039452 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047272 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.043441 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.045715 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061222 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.040390 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.042436 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.037231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197805
Printed all double excitations greater than 0.029553
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144267 3.925704
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.619534479847678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3820 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6180 %
||T1||/||T2|| : 7.7978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.789068 |
| 3 1 | 2 1 | 2 | | 0.575099 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.045112 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061966 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042660 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048489 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.044217 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.034620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198375
Printed all double excitations greater than 0.025440
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 26
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.664196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4165336429 11.3344569921
2 0.5539463494 15.0736469440
3 0.6641958263 18.0736878189
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.347267798531200
@@ 4 2 -7.209855092030022
@@ 4 3 -7.099605615131195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1088 %
Double Excitation Contribution : 13.8912 %
||T1||/||T2|| : 2.4897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.927948 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076331 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.104254 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.104254 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.137926 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.080769 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.080769 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.109243 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.146891 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.107700 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.109769 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.103205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.927948
Printed all double excitations greater than 0.074542
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4567 %
Double Excitation Contribution : 96.5433 %
||T1||/||T2|| : 0.1892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.185922 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.431182 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.461723 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.461723 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.397923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8973
Printed all single excitations greater than 0.037184
Printed all double excitations greater than 0.196513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.655172 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.246187 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.655173 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.246187 |
+=============================================================================+
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= 0.664196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416534 11.334457
2 0.553946 15.073647
3 0.664196 18.073688
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.099605615131195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1088 %
Double Excitation Contribution : 13.8912 %
||T1||/||T2|| : 2.4897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.927948 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076331 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.104254 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.104254 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.137926 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.080769 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.080769 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.109243 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.146891 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.107700 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.109769 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.103205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.927948
Printed all double excitations greater than 0.074542
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4567 %
Double Excitation Contribution : 96.5433 %
||T1||/||T2|| : 0.1892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.185922 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.431182 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.461723 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.461723 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.397923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8973
Printed all single excitations greater than 0.185922
Printed all double excitations greater than 0.196513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.655172 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.246187 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.655173 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.246187 |
+=============================================================================+
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= 0.553946
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416534 11.334457
2 0.553946 15.073647
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.209855092030022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1088 %
Double Excitation Contribution : 13.8912 %
||T1||/||T2|| : 2.4897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.927948 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076331 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.104254 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.104254 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.137926 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.080769 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.080769 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.109243 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.146891 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.107700 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.109769 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.103205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.927948
Printed all double excitations greater than 0.074542
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4567 %
Double Excitation Contribution : 96.5433 %
||T1||/||T2|| : 0.1892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.185922 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.431182 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.461723 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.461723 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.397923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8973
Printed all single excitations greater than 0.037184
Printed all double excitations greater than 0.196513
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.416534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416534 11.334457
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.347267798531200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1088 %
Double Excitation Contribution : 13.8912 %
||T1||/||T2|| : 2.4897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.927948 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076331 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.104254 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.104254 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.137926 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.080769 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.080769 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.109243 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.146891 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.107700 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.109769 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.103205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.927948
Printed all double excitations greater than 0.074542
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.669127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4200601005 11.4304167856
2 0.5307757846 14.4431438049
3 0.6691269433 18.2078703397
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.343741340899130
@@ 4 2 -7.233025656756586
@@ 4 3 -7.094674498074514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8544 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1456 %
||T1||/||T2|| : 6.7532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.989214 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.062377 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.081012 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.059064 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.058118 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.056855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.989214
Printed all double excitations greater than 0.029296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.418826 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.468960 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.468962 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.457385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9080
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 : 18.2079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2939 %
Double Excitation Contribution (+/-): 0.0000 % / 99.7061 %
||T1||/||T2|| : 0.0543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.054214 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.653207 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.242923 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.653218 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.242894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.054214
Printed all double excitations greater than 0.199706
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= 0.669127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420060 11.430417
2 0.530776 14.443144
3 0.669127 18.207870
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.094674498074514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8544 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1456 %
||T1||/||T2|| : 6.7532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.989214 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.062377 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.081012 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.059064 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.058118 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.056855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.989214
Printed all double excitations greater than 0.029296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.418826 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.468960 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.468962 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.457385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9080
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 : 18.2079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2939 %
Double Excitation Contribution (+/-): 0.0000 % / 99.7061 %
||T1||/||T2|| : 0.0543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.054214 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.653207 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.242923 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.653218 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.242894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.010843
Printed all double excitations greater than 0.199706
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= 0.530776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420060 11.430417
2 0.530776 14.443144
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.233025656756585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8544 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1456 %
||T1||/||T2|| : 6.7532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.989214 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.062377 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.081012 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.059064 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.058118 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.056855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.989214
Printed all double excitations greater than 0.029296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.418826 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.468960 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.468962 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.457385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9080
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= 0.420060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420060 11.430417
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.343741340899130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8544 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1456 %
||T1||/||T2|| : 6.7532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.989214 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.062377 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.081012 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.059064 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.058118 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.056855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.989214
Printed all double excitations greater than 0.029296
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.7281398792
Total MP2 energy: -7.7532467946
Total CC2 energy: -7.7533151246
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1310905 | 3.56715 | 28771.029 | 96.92 |
| ^1A1 | 2 | 0.2457365 | 6.68683 | 53932.929 | 96.89 |
| ^1A1 | 3 | 0.2700448 | 7.34829 | 59267.974 | 96.18 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1101577 | 2.99754 | 24176.824 | 99.55 |
| ^3A1 | 2 | 0.2155445 | 5.86527 | 47306.559 | 99.33 |
| ^3A1 | 3 | 0.2691216 | 7.32317 | 59065.358 | 99.12 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1771682 | 4.82099 | 38883.932 | 95.85 |
| ^1B1 | 2 | 0.2793221 | 7.60074 | 61304.115 | 96.40 |
| ^1B1 | 3 | 0.4516067 | 12.28884 | 99116.205 | 97.04 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1476281 | 4.01717 | 32400.630 | 99.54 |
| ^3B1 | 2 | 0.2627682 | 7.15029 | 57670.943 | 99.13 |
| ^3B1 | 3 | 0.4087836 | 11.12357 | 89717.630 | 99.45 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1771682 | 4.82099 | 38883.932 | 95.85 |
| ^1B2 | 2 | 0.2793221 | 7.60074 | 61304.115 | 96.40 |
| ^1B2 | 3 | 0.4516067 | 12.28884 | 99116.205 | 97.04 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1476281 | 4.01717 | 32400.630 | 99.54 |
| ^3B2 | 2 | 0.2627682 | 7.15029 | 57670.943 | 99.13 |
| ^3B2 | 3 | 0.4087836 | 11.12357 | 89717.630 | 99.45 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4325016 | 11.76897 | 94923.117 | 95.53 |
| ^1A2 | 2 | 0.7185597 | 19.55300 | 157705.621 | 0.21 |
| ^1A2 | 3 | 0.8503258 | 23.13854 | 186624.938 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4287806 | 11.66771 | 94106.473 | 99.46 |
| ^3A2 | 2 | 0.7179105 | 19.53534 | 157563.135 | 0.00 |
| ^3A2 | 3 | 0.8503286 | 23.13862 | 186625.557 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.6222246679
2 ^1A1 -7.5075786154
3 ^1A1 -7.4832703629
1 ^3A1 -7.6431574104
2 ^3A1 -7.5377705806
3 ^3A1 -7.4841935494
1 ^1B1 -7.5761468943
2 ^1B1 -7.4739930204
3 ^1B1 -7.3017084636
1 ^3B1 -7.6056869916
2 ^3B1 -7.4905469732
3 ^3B1 -7.3445315221
1 ^1B2 -7.5761468943
2 ^1B2 -7.4739930204
3 ^1B2 -7.3017084636
1 ^3B2 -7.6056869916
2 ^3B2 -7.4905469732
3 ^3B2 -7.3445315221
1 ^1A2 -7.3208135743
2 ^1A2 -7.0347554367
3 ^1A2 -6.9029893306
1 ^3A2 -7.3245344822
2 ^3A2 -7.0354046518
3 ^3A2 -6.9029865112
Total SCF energy: -7.7281398792
Total RSTAR energy: -7.7533151246
Total CCSD energy: -7.7638014413
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1225302 | 3.33422 | 26892.272 | 91.28 |
| ^1A1 | 2 | 0.2352130 | 6.40047 | 51623.286 | 91.63 |
| ^1A1 | 3 | 0.2634662 | 7.16928 | 57824.138 | 91.50 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1089239 | 2.96397 | 23906.023 | 98.80 |
| ^3A1 | 2 | 0.2110461 | 5.74286 | 46319.259 | 98.18 |
| ^3A1 | 3 | 0.2623542 | 7.13902 | 57580.082 | 97.71 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1673171 | 4.55293 | 36721.853 | 89.95 |
| ^1B1 | 2 | 0.2717645 | 7.39509 | 59645.409 | 91.05 |
| ^1B1 | 3 | 0.4400096 | 11.97327 | 96570.936 | 90.57 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1442670 | 3.92570 | 31662.938 | 98.38 |
| ^3B1 | 2 | 0.2567957 | 6.98777 | 56360.144 | 97.82 |
| ^3B1 | 3 | 0.4022449 | 10.94564 | 88282.542 | 98.00 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1673171 | 4.55293 | 36721.853 | 89.95 |
| ^1B2 | 2 | 0.2717645 | 7.39509 | 59645.409 | 91.05 |
| ^1B2 | 3 | 0.4400096 | 11.97327 | 96570.936 | 90.57 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1442670 | 3.92570 | 31662.938 | 98.38 |
| ^3B2 | 2 | 0.2567957 | 6.98777 | 56360.144 | 97.82 |
| ^3B2 | 3 | 0.4022449 | 10.94564 | 88282.542 | 98.00 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4165336 | 11.33446 | 91418.567 | 86.11 |
| ^1A2 | 2 | 0.5539463 | 15.07365 | 121577.170 | 3.46 |
| ^1A2 | 3 | 0.6641958 | 18.07369 | 145774.133 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4200601 | 11.43042 | 92192.535 | 97.85 |
| ^3A2 | 2 | 0.5307758 | 14.44314 | 116491.819 | 0.00 |
| ^3A2 | 3 | 0.6691269 | 18.20787 | 146856.388 | 0.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.6412712338
2 ^1A1 -7.5285884420
3 ^1A1 -7.5003352802
1 ^3A1 -7.6548775830
2 ^3A1 -7.5527553653
3 ^3A1 -7.5014472824
1 ^1B1 -7.5964843675
2 ^1B1 -7.4920369606
3 ^1B1 -7.3237918784
1 ^3B1 -7.6195344786
2 ^3B1 -7.5070057264
3 ^3B1 -7.3615565784
1 ^1B2 -7.5964843675
2 ^1B2 -7.4920369606
3 ^1B2 -7.3237918784
1 ^3B2 -7.6195344786
2 ^3B2 -7.5070057264
3 ^3B2 -7.3615565784
1 ^1A2 -7.3472677978
2 ^1A2 -7.2098550919
3 ^1A2 -7.0996056151
1 ^3A2 -7.3437413395
2 ^3A2 -7.2330256568
3 ^3A2 -7.0946744981
Total SCF energy: -7.7281398792
Total RSTAR energy: -7.7638014413
Total CC3 energy: -7.7638014414
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1225302 | 3.33422 | 26892.272 | 91.28 |
| ^1A1 | 2 | 0.2352130 | 6.40047 | 51623.285 | 91.63 |
| ^1A1 | 3 | 0.2634662 | 7.16928 | 57824.138 | 91.50 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1089239 | 2.96397 | 23906.023 | 98.80 |
| ^3A1 | 2 | 0.2110461 | 5.74286 | 46319.259 | 98.18 |
| ^3A1 | 3 | 0.2623542 | 7.13902 | 57580.081 | 97.71 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1673171 | 4.55293 | 36721.853 | 89.95 |
| ^1B1 | 2 | 0.2717645 | 7.39509 | 59645.409 | 91.05 |
| ^1B1 | 3 | 0.4400096 | 11.97327 | 96570.936 | 90.57 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1442670 | 3.92570 | 31662.938 | 98.38 |
| ^3B1 | 2 | 0.2567957 | 6.98777 | 56360.144 | 97.82 |
| ^3B1 | 3 | 0.4022449 | 10.94564 | 88282.542 | 98.00 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1673171 | 4.55293 | 36721.853 | 89.95 |
| ^1B2 | 2 | 0.2717645 | 7.39509 | 59645.409 | 91.05 |
| ^1B2 | 3 | 0.4400096 | 11.97327 | 96570.936 | 90.57 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1442670 | 3.92570 | 31662.938 | 98.38 |
| ^3B2 | 2 | 0.2567957 | 6.98777 | 56360.144 | 97.82 |
| ^3B2 | 3 | 0.4022449 | 10.94564 | 88282.542 | 98.00 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4165336 | 11.33446 | 91418.567 | 86.11 |
| ^1A2 | 2 | 0.5539463 | 15.07365 | 121577.170 | 3.46 |
| ^1A2 | 3 | 0.6641958 | 18.07369 | 145774.133 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4200601 | 11.43042 | 92192.535 | 97.85 |
| ^3A2 | 2 | 0.5307758 | 14.44314 | 116491.819 | 0.00 |
| ^3A2 | 3 | 0.6691269 | 18.20787 | 146856.388 | 0.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.6412712346
2 ^1A1 -7.5285884447
3 ^1A1 -7.5003352810
1 ^3A1 -7.6548775843
2 ^3A1 -7.5527553656
3 ^3A1 -7.5014472840
1 ^1B1 -7.5964843683
2 ^1B1 -7.4920369613
3 ^1B1 -7.3237918792
1 ^3B1 -7.6195344798
2 ^3B1 -7.5070057281
3 ^3B1 -7.3615565798
1 ^1B2 -7.5964843683
2 ^1B2 -7.4920369613
3 ^1B2 -7.3237918792
1 ^3B2 -7.6195344798
2 ^3B2 -7.5070057281
3 ^3B2 -7.3615565798
1 ^1A2 -7.3472677985
2 ^1A2 -7.2098550920
3 ^1A2 -7.0996056151
1 ^3A2 -7.3437413409
2 ^3A2 -7.2330256568
3 ^3A2 -7.0946744981
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 134.648 19.858
Date and time (Linux) : Wed Oct 9 17:21:34 2019
Host name : nazare020.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 minutes 15 seconds
Total wall time used in DALTON: 19.92 seconds
Date and time (Linux) : Wed Oct 9 17:21:34 2019
Host name : nazare020.cluster
Reference in New Issue Copy Permalink