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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 14:36:50 2019
Host name : nazare063.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 1.400
*******************************************************************
*********** 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: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/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
----------------------------
8 : 0.00000000 0.00000000 0.60010898 Isotope 1
6 : 0.00000000 0.00000000 -0.79989102 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
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
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
----------------------------------------------------------------------
C 1 6.0000 27 15 [9s4p1d|3s2p1d]
O 1 8.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
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
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.7998910159
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6001089841
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 0.740848 0.000000
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 0.740848
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.763071 0.000000 1.000000 0.000000
IC 3.763071 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 134299.63 MHz ( 4.479754 cm-1)
@ Nuclear repulsion energy : 34.285714285714 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C pz 6
5 C pz 9
6 C dxx 10
7 C dyy 13
8 C dzz 15
9 O s 16
10 O s 17
11 O s 18
12 O pz 21
13 O pz 24
14 O dxx 25
15 O dyy 28
16 O dzz 30
Symmetry B1 ( 2)
17 C px 4
18 C px 7
19 C dxz 12
20 O px 19
21 O px 22
22 O dxz 27
Symmetry B2 ( 3)
23 C py 5
24 C py 8
25 C dyz 14
26 O py 20
27 O py 23
28 O dyz 29
Symmetry A2 ( 4)
29 C dxy 11
30 O dxy 26
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 0.00152578 0.00387814 0.01293608
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.08 seconds
Total wall time used in HERMIT: 0.04 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: 6 2 2 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
-20.701374 -11.407626 -1.708375 -0.779912 -0.355396
-0.052217
Huckel EWMO eigenvalues for symmetry : 2
-0.815192 -0.207908
Huckel EWMO eigenvalues for symmetry : 3
-0.815192 -0.207908
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:36:50 2019
Host name : nazare063.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ 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 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 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 -111.025083527 3.91D+00 -1.11D+02 5 1 1 0
Virial theorem: -V/T = 1.974470
@ MULPOP C -0.21; O 0.21;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -111.730146577 1.15D+00 -7.05D-01 5 1 1 0
Virial theorem: -V/T = 1.937855
@ MULPOP C -0.09; O 0.09;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -111.774754261 2.23D-01 -4.46D-02 5 1 1 0
Virial theorem: -V/T = 1.951714
@ MULPOP C -0.33; O 0.33;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -111.778309979 7.27D-02 -3.56D-03 5 1 1 0
Virial theorem: -V/T = 1.951262
@ MULPOP C -0.31; O 0.31;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -111.778630720 1.33D-02 -3.21D-04 5 1 1 0
Virial theorem: -V/T = 1.951654
@ MULPOP C -0.34; O 0.34;
-----------------------------------------------------------------------------
@ 6 -111.778644919 1.37D-03 -1.42D-05 5 1 1 0
Virial theorem: -V/T = 1.951585
@ MULPOP C -0.34; O 0.34;
-----------------------------------------------------------------------------
@ 7 -111.778645075 1.35D-04 -1.55D-07 5 1 1 0
Virial theorem: -V/T = 1.951594
@ MULPOP C -0.34; O 0.34;
-----------------------------------------------------------------------------
@ 8 -111.778645076 1.22D-05 -1.36D-09 5 1 1 0
Virial theorem: -V/T = 1.951594
@ MULPOP C -0.34; O 0.34;
-----------------------------------------------------------------------------
@ 9 -111.778645076 1.59D-06 -1.38D-11 5 1 1 0
Virial theorem: -V/T = 1.951594
@ MULPOP C -0.34; O 0.34;
-----------------------------------------------------------------------------
@ 10 -111.778645076 3.37D-07 -3.41D-13 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -111.778645076007 3.37D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -20.66341741 -11.28469025 -1.74054044 -0.81422368 -0.48196498
0.39554274 0.63759258 1.02204090 1.34230528 1.63680176
2.09824631 2.78811859 3.10376238 3.75383107 5.15719101
6.67904727
2 B1 -0.87680668 0.31493597 0.71763398 1.18916728 2.05814967
3.89315412
3 B2 -0.87680668 0.31493597 0.71763398 1.18916728 2.05814967
3.89315412
4 A2 1.34230528 3.10376238
E(LUMO) : 0.31493597 au (symmetry 2)
- E(HOMO) : -0.48196498 au (symmetry 1)
------------------------------------------
gap : 0.79690094 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.035 0.009
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -111.778645076007
@ Nuclear repulsion: 34.285714285714
@ Electronic energy: -146.064359361721
@ Final gradient norm: 0.000000337125
Date and time (Linux) : Wed Oct 9 14:36:50 2019
Host name : nazare063.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s -0.0023 0.9981 -0.1049 0.0556 0.0007 0.0485 0.1142
2 C :s -0.0097 0.0118 0.5019 -0.2803 0.6068 0.0890 0.7779
3 C :s 0.0053 -0.0003 -0.2219 0.2057 0.2941 2.1562 -2.2495
4 C :pz -0.0036 0.0161 0.4799 -0.3644 -0.6441 0.1477 -0.9372
5 C :pz 0.0020 -0.0058 -0.1972 0.1716 0.1039 1.6803 1.0881
6 C :dxx 0.0008 -0.0014 0.0104 -0.0124 -0.0011 -0.0441 0.1457
7 C :dyy 0.0008 -0.0014 0.0104 -0.0124 -0.0011 -0.0441 0.1457
8 C :dzz 0.0003 0.0033 0.0587 -0.0398 -0.0358 -0.0112 0.1971
9 O :s 1.0024 -0.0096 -0.0484 0.0160 0.0139 0.0738 -0.0613
10 O :s 0.0152 0.0078 0.8069 0.3913 -0.1909 -0.1449 -0.1962
11 O :s -0.0065 -0.0133 -0.3838 0.2935 0.0208 -2.4218 0.7508
12 O :pz -0.0086 -0.0148 -0.4106 0.9265 0.1337 -0.1019 0.1995
13 O :pz 0.0042 0.0098 0.2381 -0.1973 -0.0826 0.2248 -0.8315
14 O :dxx -0.0017 -0.0025 -0.0137 0.0155 0.0118 0.0376 -0.0170
15 O :dyy -0.0017 -0.0025 -0.0137 0.0155 0.0118 0.0376 -0.0170
16 O :dzz 0.0003 0.0027 0.0292 -0.0210 -0.0167 0.0052 0.0554
Orbital 8 9 10 11 12 13 14
1 C :s -0.8017 -0.0000 -0.0964 -0.6695 -0.0484 -0.0000 0.7949
2 C :s -3.0991 -0.0000 -0.3453 -2.6546 -1.9260 -0.0000 1.4756
3 C :s 1.8466 0.0000 1.7862 -0.2952 0.1106 0.0000 -0.2740
4 C :pz 0.0542 -0.0000 -0.0728 -0.5303 0.7212 -0.0000 -0.7700
5 C :pz -0.0979 0.0000 1.2272 -0.6651 0.0970 0.0000 0.5123
6 C :dxx -0.0852 -0.4769 -0.3508 -0.1932 0.8408 -0.2506 0.4219
7 C :dyy -0.0852 0.4769 -0.3508 -0.1932 0.8408 0.2506 0.4219
8 C :dzz -0.1603 0.0000 0.6193 0.2401 1.1238 -0.0000 -0.4216
9 O :s 0.0235 0.0000 0.0673 -0.8035 -0.1641 0.0000 1.0155
10 O :s 0.1973 -0.0000 0.7454 -2.8587 -0.5629 0.0000 3.6605
11 O :s 1.1377 -0.0000 -2.8941 6.3965 -1.3281 -0.0000 -4.8711
12 O :pz 0.7580 -0.0000 0.0179 -0.6864 -0.3206 -0.0000 -0.5211
13 O :pz -2.1765 0.0000 -0.4111 -0.7436 0.8028 0.0000 1.8146
14 O :dxx 0.0370 -0.0550 0.0551 -0.0351 -0.1133 0.5359 0.3119
15 O :dyy 0.0370 0.0550 0.0551 -0.0351 -0.1133 -0.5359 0.3119
16 O :dzz -0.0575 0.0000 0.0613 -0.3181 0.2969 0.0000 -0.5030
Orbital 15
1 C :s -2.0210
2 C :s -6.7902
3 C :s 2.4718
4 C :pz -3.4236
5 C :pz 1.0223
6 C :dxx 0.2491
7 C :dyy 0.2491
8 C :dzz -0.4430
9 O :s 0.9114
10 O :s 4.0653
11 O :s 1.8303
12 O :pz -1.9037
13 O :pz -0.4189
14 O :dxx -0.5124
15 O :dyy -0.5124
16 O :dzz 0.1697
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :px 0.5599 -0.2622 1.5457 0.2663 -0.4641 1.7490
2 C :px -0.2059 -1.1589 -1.1248 -1.2241 -0.0426 -0.4741
3 C :dxz 0.0599 -0.0249 -0.0323 -0.5822 -1.2011 0.9806
4 O :px 0.8267 0.4656 -0.0569 -1.0326 1.2138 -0.7326
5 O :px -0.1616 0.5321 -0.6431 2.2052 -0.2338 -0.6573
6 O :dxz -0.0578 -0.0176 -0.0801 -0.0705 0.1406 1.3536
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :py 0.5599 -0.2622 1.5457 0.2663 -0.4641 1.7490
2 C :py -0.2059 -1.1589 -1.1248 -1.2241 -0.0426 -0.4741
3 C :dyz 0.0599 -0.0249 -0.0323 -0.5822 -1.2011 0.9806
4 O :py 0.8267 0.4656 -0.0569 -1.0326 1.2138 -0.7326
5 O :py -0.1616 0.5321 -0.6431 2.2052 -0.2338 -0.6573
6 O :dyz -0.0578 -0.0176 -0.0801 -0.0705 0.1406 1.3536
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 C :dxy 0.9538 -0.5011
2 O :dxy 0.1099 1.0719
Total CPU time used in SIRIUS : 0.08 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 14:36:50 2019
Host name : nazare063.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster MP2 energy : -112.0171292145634112
Iter. 1: Coupled cluster CC2 energy : -112.0171057298540518
Iter. 2: Coupled cluster CC2 energy : -112.0181188854245988
Iter. 3: Coupled cluster CC2 energy : -112.0182274344001883
Iter. 4: Coupled cluster CC2 energy : -112.0182076987833426
Iter. 5: Coupled cluster CC2 energy : -112.0182080587394324
Iter. 6: Coupled cluster CC2 energy : -112.0182083461188824
Iter. 7: Coupled cluster CC2 energy : -112.0182083167753717
Iter. 8: Coupled cluster CC2 energy : -112.0182083138765279
CC2 energy converged to within 0.10D-07 is -112.018208313877
Final 2-norm of the CC vector function: 4.78030634D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -111.7786450760
Total MP2 energy: -112.0171292146
Total CC2 energy: -112.0182083139
+--------------------------------------------+
! 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: 3902
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 61
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5692129268 15.4890716488
2 0.7859775294 21.3875365330
3 0.7875037335 21.4290666598
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.448995387062908
@@ 1 2 -111.232230784473828
@@ 1 3 -111.230704580348927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3038 %
Double Excitation Contribution : 2.6962 %
||T1||/||T2|| : 6.0075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.982111 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.034001 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.087813 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.041443 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.058761 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.058761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.197285
Printed all double excitations greater than 0.032840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8830 %
Double Excitation Contribution : 2.1170 %
||T1||/||T2|| : 6.7998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | 0.557251 |
| 1 1 | 2 5 | 46 | | 0.768272 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.032978 |
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.040866 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.037418 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.037422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.197872
Printed all double excitations greater than 0.029100
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8506 %
Double Excitation Contribution : 2.1494 %
||T1||/||T2|| : 6.7473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.683318 |
| 3 3 | 1 1 | 61 | | 0.683330 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.039895 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.039895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197839
Printed all double excitations greater than 0.029321
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 61
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5433807052 14.7861411420
2 0.6614606963 17.9992611468
3 0.7191777505 19.5698220842
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.474827608655644
@@ 1 2 -111.356747617575252
@@ 1 3 -111.299030563373236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2986 %
Double Excitation Contribution (+/-): 0.1726 % / 0.5288 %
||T1||/||T2|| : 11.8983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.991323 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.032762 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.020944 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (+) 1641 | 0.020680 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.028748 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (+) 1936 | 0.020680 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.028748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199297
Printed all double excitations greater than 0.016750
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7610 %
Double Excitation Contribution (+/-): 0.0589 % / 0.1802 %
||T1||/||T2|| : 20.4294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.985272 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | -0.011067 |
| 1 1 1 1 | 7 2 5 5 | 51 46 | (-) 1321 | -0.009906 |
| 2 1 2 1 | 2 2 1 5 | 57 46 | (-) 1642 | 0.011491 |
| 3 1 3 1 | 2 2 1 5 | 62 46 | (-) 1937 | 0.011491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199761
Printed all double excitations greater than 0.009778
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3926 %
Double Excitation Contribution (+/-): 0.2435 % / 0.3639 %
||T1||/||T2|| : 12.7917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | -0.223115 |
| 2 2 | 1 1 | 56 | | 0.649171 |
| 3 3 | 1 1 | 61 | | 0.649193 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.024823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.199392
Printed all double excitations greater than 0.015588
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4799215880 13.0593307208
2 0.7081292701 19.2691776386
3 0.7801902207 21.2300558534
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.538286725910723
@@ 2 2 -111.310079043790807
@@ 2 3 -111.238018093135139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4517 %
Double Excitation Contribution : 2.5483 %
||T1||/||T2|| : 6.1840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.977815 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.040264 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.077829 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.042088 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.040456 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.042912 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.041449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197435
Printed all double excitations greater than 0.031927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4085 %
Double Excitation Contribution : 3.5915 %
||T1||/||T2|| : 5.1810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.959015 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.047730 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.088346 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.045460 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.073421 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.044536 |
| 1 1 2 1 | 1 5 1 3 | 26 27 | 1014 | -0.044402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.196376
Printed all double excitations greater than 0.037903
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2692 %
Double Excitation Contribution : 1.7308 %
||T1||/||T2|| : 7.5351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.980155 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.064680 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.030542 |
| 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.032211 |
| 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.029150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198262
Printed all double excitations greater than 0.026312
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3869613758 10.5297546707
2 0.6719474410 18.2846199857
3 0.7293488537 19.8465918825
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.631246938100361
@@ 2 2 -111.346260872885154
@@ 2 3 -111.288859460126858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5753 %
Double Excitation Contribution (+/-): 0.0936 % / 0.3311 %
||T1||/||T2|| : 15.3128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.970367 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.022896 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.014361 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.017168 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (+) 1362 | 0.013301 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.018443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.199575
Printed all double excitations greater than 0.013033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8806 %
Double Excitation Contribution (+/-): 0.3429 % / 0.7765 %
||T1||/||T2|| : 9.3988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.957715 |
| 2 1 | 2 4 | 17 | | -0.224262 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.026302 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.030277 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | (+) 1033 | -0.022584 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.028458 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.035147 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.021476 |
| 1 1 2 1 | 1 5 1 3 | 26 27 | (-) 1014 | 0.021184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6112 %
Double Excitation Contribution (+/-): 0.1000 % / 0.2887 %
||T1||/||T2|| : 16.0073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.206126 |
| 2 1 | 2 5 | 22 | | 0.964599 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.014541 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.013580 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.014918 |
| 2 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.013097 |
| 2 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.013048 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (+) 1357 | 0.014672 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.017919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199611
Printed all double excitations greater than 0.012470
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4799215880 13.0593307208
2 0.7081292701 19.2691776386
3 0.7801902207 21.2300558534
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.538286725910737
@@ 3 2 -111.310079043790807
@@ 3 3 -111.238018093135139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4517 %
Double Excitation Contribution : 2.5483 %
||T1||/||T2|| : 6.1840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.977815 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.040264 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.077829 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.042088 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.041449 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.040456 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.042912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197435
Printed all double excitations greater than 0.031927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4085 %
Double Excitation Contribution : 3.5915 %
||T1||/||T2|| : 5.1810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.959015 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.047730 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.073421 |
| 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.044536 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.088346 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.045460 |
| 4 1 2 1 | 1 5 1 3 | 26 27 | 1014 | -0.044402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.196376
Printed all double excitations greater than 0.037903
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2692 %
Double Excitation Contribution : 1.7308 %
||T1||/||T2|| : 7.5351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.980155 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.064680 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.030542 |
| 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.032211 |
| 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.029150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198262
Printed all double excitations greater than 0.026312
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3869613758 10.5297546707
2 0.6719474410 18.2846199857
3 0.7293488537 19.8465918825
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.631246938100375
@@ 3 2 -111.346260872885154
@@ 3 3 -111.288859460126872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5753 %
Double Excitation Contribution (+/-): 0.0936 % / 0.3311 %
||T1||/||T2|| : 15.3128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.970367 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.022896 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.014361 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.018443 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.017168 |
| 4 2 1 1 | 2 1 1 5 | 2 21 | (+) 2872 | -0.013301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.199575
Printed all double excitations greater than 0.013033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8806 %
Double Excitation Contribution (+/-): 0.3429 % / 0.7765 %
||T1||/||T2|| : 9.3988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.957715 |
| 3 1 | 2 4 | 17 | | -0.224262 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.026302 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.035147 |
| 3 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.021476 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.030277 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | (+) 1038 | -0.022584 |
| 4 1 2 1 | 1 5 1 3 | 26 27 | (-) 1014 | 0.021184 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.028458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6112 %
Double Excitation Contribution (+/-): 0.1000 % / 0.2887 %
||T1||/||T2|| : 16.0073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.206126 |
| 3 1 | 2 5 | 22 | | 0.964599 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.014541 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.013580 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.014918 |
| 3 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.013048 |
| 3 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.013097 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (+) 1362 | 0.014672 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.017919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199611
Printed all double excitations greater than 0.012470
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.801
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7827069935 21.2985407238
2 0.7875038518 21.4290698781
3 1.1040724958 30.0433408776
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.235501320383193
@@ 4 2 -111.230704462079913
@@ 4 3 -110.914135818124208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7840 %
Double Excitation Contribution : 2.2160 %
||T1||/||T2|| : 6.6428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.679233 |
| 3 2 | 1 1 | 11 | | 0.679233 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.035454 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.035454 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.035454 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.035454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.197772
Printed all double excitations greater than 0.029772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3726 %
Double Excitation Contribution : 2.6274 %
||T1||/||T2|| : 6.0877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.681652 |
| 3 2 | 1 1 | 11 | | 0.681652 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.044118 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.041702 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.037892 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.037892 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.041702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197355
Printed all double excitations greater than 0.032419
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3598 %
Double Excitation Contribution : 2.6402 %
||T1||/||T2|| : 6.0726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 17 | | 0.686200 |
| 3 2 | 2 1 | 12 | | 0.686200 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | 0.035285 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | 0.035285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.197342
Printed all double excitations greater than 0.032497
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7538616112 20.5136179438
2 0.7812167787 21.2579899176
3 1.0792780917 29.3686508237
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.264346702665065
@@ 4 2 -111.236991535134166
@@ 4 3 -110.938930222137998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3463 %
Double Excitation Contribution (+/-): 0.1784 % / 0.4753 %
||T1||/||T2|| : 12.3278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.676398 |
| 3 2 | 1 1 | 11 | | 0.676398 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.016228 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.016228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.016170
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1715 %
Double Excitation Contribution (+/-): 0.2084 % / 0.6201 %
||T1||/||T2|| : 10.9406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.683635 |
| 3 2 | 1 1 | 11 | | -0.683635 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.021688 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.019744 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.019744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.199170
Printed all double excitations greater than 0.018205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2600 %
Double Excitation Contribution (+/-): 0.1604 % / 0.5796 %
||T1||/||T2|| : 11.5820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 17 | | 0.684303 |
| 3 2 | 2 1 | 12 | | 0.684303 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 3 2 3 3 | 13 12 | (-) 431 | 0.003513 |
| 3 2 1 1 | 1 2 4 3 | 16 12 | (-) 434 | -0.003723 |
| 3 2 1 1 | 2 2 4 3 | 17 12 | (-) 435 | 0.003736 |
| 3 2 1 1 | 5 2 4 3 | 20 12 | (-) 438 | -0.003596 |
| 3 2 1 1 | 1 2 5 3 | 21 12 | (-) 439 | 0.005830 |
| 3 2 1 1 | 2 3 3 3 | 12 13 | (-) 468 | -0.003513 |
| 3 2 1 1 | 2 1 3 4 | 12 16 | (-) 582 | 0.003723 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 587 | 0.005674 |
| 3 2 1 1 | 2 2 3 4 | 12 17 | (-) 620 | -0.003736 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 624 | -0.005674 |
| 3 2 1 1 | 2 5 3 4 | 12 20 | (-) 734 | 0.003596 |
| 3 2 1 1 | 2 1 3 5 | 12 21 | (+) 772 | -0.004756 |
| 3 2 1 1 | 2 1 3 5 | 12 21 | (-) 772 | -0.005830 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.011438 |
| 3 2 1 1 | 1 2 3 5 | 11 22 | (+) 809 | 0.004756 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.011438 |
| 4 2 2 1 | 1 1 1 5 | 26 21 | (-) 786 | -0.007220 |
| 4 2 2 1 | 2 1 1 5 | 27 21 | (-) 787 | 0.009058 |
| 4 2 2 1 | 2 2 1 5 | 27 22 | (-) 825 | -0.005994 |
| 1 2 3 1 | 2 2 1 3 | 29 12 | (-) 447 | 0.005190 |
| 1 2 3 1 | 6 2 1 3 | 33 12 | (-) 451 | -0.004718 |
| 1 2 3 1 | 10 2 1 3 | 37 12 | (+) 455 | 0.003993 |
| 1 2 3 1 | 10 2 1 3 | 37 12 | (-) 455 | -0.007269 |
| 1 2 3 1 | 11 2 1 3 | 38 12 | (-) 456 | -0.005298 |
| 1 2 3 1 | 1 1 1 5 | 28 21 | (-) 788 | -0.004280 |
| 1 2 3 1 | 10 2 1 5 | 37 22 | (-) 835 | -0.004375 |
| 3 1 1 2 | 2 1 3 1 | 12 26 | (+) 962 | 0.003993 |
| 3 1 1 2 | 2 1 3 1 | 12 26 | (-) 962 | 0.007269 |
| 3 1 1 2 | 2 1 5 1 | 22 26 | (-) 972 | 0.004375 |
| 3 1 1 2 | 2 2 3 1 | 12 27 | (-) 1000 | 0.005298 |
| 3 1 1 2 | 1 3 5 1 | 21 28 | (-) 1047 | 0.007220 |
| 3 1 1 2 | 1 4 5 1 | 21 29 | (-) 1085 | -0.009058 |
| 3 1 1 2 | 2 4 5 1 | 22 29 | (-) 1086 | 0.005994 |
| 3 1 1 2 | 1 5 5 1 | 21 30 | (-) 1123 | 0.004280 |
| 3 1 1 2 | 2 6 3 1 | 12 31 | (-) 1152 | 0.005190 |
| 3 1 1 2 | 2 10 3 1 | 12 35 | (-) 1304 | -0.004718 |
| 4 1 2 2 | 1 6 1 1 | 26 31 | (+) 1166 | 0.004821 |
| 4 1 2 2 | 2 6 1 1 | 27 31 | (+) 1167 | -0.004287 |
| 4 1 2 2 | 2 6 1 1 | 27 31 | (-) 1167 | -0.003653 |
| 1 1 3 2 | 2 4 1 1 | 29 29 | (-) 1093 | -0.003653 |
| 4 1 1 1 | 2 2 2 4 | 4 35 | (+) 2128 | -0.006444 |
| 4 1 1 1 | 2 2 2 4 | 4 35 | (-) 2128 | 0.005587 |
| 4 1 1 1 | 1 2 3 4 | 5 35 | (+) 2129 | 0.003534 |
| 4 1 1 1 | 2 2 3 4 | 6 35 | (+) 2130 | 0.004721 |
| 4 1 1 1 | 2 2 3 4 | 6 35 | (-) 2130 | -0.005478 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.008089 |
| 4 1 1 1 | 2 3 4 4 | 8 36 | (-) 2152 | 0.005872 |
| 4 1 1 1 | 1 5 1 4 | 1 38 | (+) 2185 | 0.003452 |
| 4 1 1 1 | 1 5 1 4 | 1 38 | (-) 2185 | 0.003939 |
| 4 1 1 1 | 2 5 1 4 | 2 38 | (+) 2186 | 0.004342 |
| 4 1 1 1 | 2 5 1 4 | 2 38 | (-) 2186 | -0.005394 |
| 4 1 1 1 | 2 5 3 4 | 6 38 | (-) 2190 | -0.003634 |
| 4 1 1 1 | 1 5 5 4 | 9 38 | (+) 2193 | -0.003518 |
| 4 1 1 1 | 1 5 5 4 | 9 38 | (-) 2193 | 0.007768 |
| 4 1 1 1 | 2 5 5 4 | 10 38 | (-) 2194 | -0.003944 |
| 4 1 1 1 | 1 6 2 4 | 3 39 | (-) 2207 | 0.004292 |
| 4 1 1 1 | 2 6 2 4 | 4 39 | (+) 2208 | -0.003776 |
| 4 1 1 1 | 2 6 2 4 | 4 39 | (-) 2208 | 0.004809 |
| 4 1 1 1 | 2 9 3 4 | 6 42 | (-) 2270 | 0.003496 |
| 4 1 1 1 | 1 10 1 4 | 1 43 | (-) 2285 | -0.004483 |
| 4 1 1 1 | 2 10 1 4 | 2 43 | (-) 2286 | 0.004556 |
| 4 1 1 1 | 1 7 5 5 | 9 51 | (+) 2453 | -0.006444 |
| 4 1 1 1 | 1 7 5 5 | 9 51 | (-) 2453 | 0.005587 |
| 4 1 1 1 | 2 7 5 5 | 10 51 | (+) 2454 | 0.003534 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.013805 |
| 4 1 1 1 | 1 10 2 5 | 3 54 | (+) 2507 | -0.003504 |
| 4 1 1 1 | 1 10 2 5 | 3 54 | (-) 2507 | 0.004693 |
| 4 1 1 1 | 2 10 3 5 | 6 54 | (+) 2510 | -0.003452 |
| 4 1 1 1 | 2 10 3 5 | 6 54 | (-) 2510 | -0.003939 |
| 4 1 1 1 | 1 10 4 5 | 7 54 | (+) 2511 | 0.004342 |
| 4 1 1 1 | 1 10 4 5 | 7 54 | (-) 2511 | -0.005394 |
| 4 1 1 1 | 1 11 3 5 | 5 55 | (-) 2529 | -0.004352 |
| 4 1 1 1 | 2 11 4 5 | 8 55 | (-) 2532 | -0.004292 |
| 4 1 1 1 | 1 11 5 5 | 9 55 | (+) 2533 | -0.003776 |
| 4 1 1 1 | 1 11 5 5 | 9 55 | (-) 2533 | 0.004809 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.007431 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.008271 |
| 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | -0.009395 |
| 3 1 2 1 | 3 3 1 4 | 13 36 | (+) 2157 | -0.008455 |
| 3 1 2 1 | 3 3 1 4 | 13 36 | (-) 2157 | 0.005263 |
| 3 1 2 1 | 1 5 1 4 | 11 38 | (+) 2195 | 0.008790 |
| 3 1 2 1 | 1 5 1 4 | 11 38 | (-) 2195 | -0.010369 |
| 3 1 2 1 | 4 5 1 4 | 14 38 | (+) 2198 | -0.003952 |
| 3 1 2 1 | 4 5 1 4 | 14 38 | (-) 2198 | 0.005117 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | -0.016571 |
| 3 1 2 1 | 3 6 1 4 | 13 39 | (-) 2217 | 0.013631 |
| 3 1 2 1 | 1 7 1 5 | 11 51 | (+) 2455 | 0.004721 |
| 3 1 2 1 | 1 7 1 5 | 11 51 | (-) 2455 | -0.005478 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.008271 |
| 3 1 2 1 | 3 8 1 5 | 13 52 | (-) 2477 | 0.005263 |
| 3 1 2 1 | 1 10 1 5 | 11 54 | (-) 2515 | -0.003634 |
| 3 1 2 1 | 4 10 1 5 | 14 54 | (+) 2518 | -0.003518 |
| 3 1 2 1 | 4 10 1 5 | 14 54 | (-) 2518 | 0.007768 |
| 3 1 2 1 | 5 10 1 5 | 15 54 | (-) 2519 | -0.003944 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.013805 |
| 2 1 3 1 | 3 4 1 4 | 18 37 | (+) 2182 | -0.003504 |
| 2 1 3 1 | 3 4 1 4 | 18 37 | (-) 2182 | 0.004693 |
| 2 1 3 1 | 5 5 1 4 | 20 38 | (-) 2204 | -0.004352 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | -0.014736 |
| 2 1 3 1 | 2 6 1 4 | 17 39 | (-) 2221 | 0.004090 |
| 2 1 3 1 | 3 6 1 4 | 18 39 | (+) 2222 | -0.006443 |
| 2 1 3 1 | 3 6 1 4 | 18 39 | (-) 2222 | 0.012828 |
| 2 1 3 1 | 4 6 1 4 | 19 39 | (+) 2223 | 0.003525 |
| 2 1 3 1 | 4 6 1 4 | 19 39 | (-) 2223 | -0.004134 |
| 2 1 3 1 | 1 9 1 4 | 16 42 | (-) 2280 | -0.003815 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.007431 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.008089 |
| 2 1 3 1 | 3 8 1 5 | 18 52 | (-) 2482 | 0.005872 |
| 2 1 3 1 | 1 10 1 5 | 16 54 | (+) 2520 | 0.008790 |
| 2 1 3 1 | 1 10 1 5 | 16 54 | (-) 2520 | -0.010369 |
| 2 1 3 1 | 4 10 1 5 | 19 54 | (+) 2523 | -0.003952 |
| 2 1 3 1 | 4 10 1 5 | 19 54 | (-) 2523 | 0.005117 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | 0.009395 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | -0.014736 |
| 2 1 3 1 | 2 11 1 5 | 17 55 | (-) 2541 | 0.004090 |
| 2 1 3 1 | 3 11 1 5 | 18 55 | (-) 2542 | 0.012828 |
| 2 1 3 1 | 4 11 1 5 | 19 55 | (-) 2543 | -0.004134 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | -0.016571 |
| 4 2 1 2 | 1 1 2 1 | 3 56 | (-) 2547 | 0.013631 |
| 4 2 1 2 | 1 4 1 1 | 1 59 | (+) 2605 | 0.008455 |
| 4 2 1 2 | 1 4 1 1 | 1 59 | (-) 2605 | -0.004483 |
| 4 2 1 2 | 2 4 1 1 | 2 59 | (+) 2606 | 0.006443 |
| 4 2 1 2 | 2 4 1 1 | 2 59 | (-) 2606 | 0.004556 |
| 4 2 1 2 | 2 4 3 1 | 6 59 | (-) 2610 | -0.003815 |
| 3 2 2 2 | 1 3 1 1 | 11 58 | (-) 2595 | 0.003496 |
| 4 3 1 3 | 1 2 4 1 | 7 62 | (+) 2671 | -0.003525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199259
Printed all double excitations greater than 0.003441
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -112.0182083138765279
Iter. 1: Coupled cluster CCSD energy : -112.0270508408405306
Iter. 2: Coupled cluster CCSD energy : -112.0310056460528045
Iter. 3: Coupled cluster CCSD energy : -112.0309562329781841
Iter. 4: Coupled cluster CCSD energy : -112.0309755849669955
Iter. 5: Coupled cluster CCSD energy : -112.0309778989882687
Iter. 6: Coupled cluster CCSD energy : -112.0309773980082326
Iter. 7: Coupled cluster CCSD energy : -112.0309775597428086
Iter. 8: Coupled cluster CCSD energy : -112.0309775543697128
CCSD energy converged to within 0.10D-07 is -112.030977554370
Final 2-norm of the CC vector function: 8.38131439D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -111.7786450760
Total RSTAR energy: -112.0182083139
Total CCSD energy: -112.0309775544
+--------------------------------------------+
! 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: 3902
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 0.5644092699 15.3583574941
2 0.7785738448 21.1860720254
3 0.7818758536 21.2759242579
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.466568284498891
@@ 1 2 -111.252403709617937
@@ 1 3 -111.249101700727806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6408 %
Double Excitation Contribution : 4.3592 %
||T1||/||T2|| : 4.6840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.973627 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.113633 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.054381 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.071727 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.071727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.195592
Printed all double excitations greater than 0.041757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5485 %
Double Excitation Contribution : 4.4515 %
||T1||/||T2|| : 4.6329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.673903 |
| 3 3 | 1 1 | 61 | | 0.673903 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.044419 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.044419 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.069902 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.054116 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.069902 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.054116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.195498
Printed all double excitations greater than 0.042197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5933 %
Double Excitation Contribution : 3.4067 %
||T1||/||T2|| : 5.3248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | 0.488408 |
| 1 1 | 2 5 | 46 | | 0.808970 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.067889 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.050465 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.050465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.196564
Printed all double excitations greater than 0.036915
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
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 0.5402195162 14.7001208117
2 0.6622290622 18.0201694477
3 0.7150501447 19.4575042171
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.490758038219028
@@ 1 2 -111.368748492125633
@@ 1 3 -111.315927409660915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9410 %
Double Excitation Contribution (+/-): 0.1685 % / 0.8905 %
||T1||/||T2|| : 9.6660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.989797 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.044316 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.024962 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.036169 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.036169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5630 %
Double Excitation Contribution (+/-): 0.0689 % / 0.3681 %
||T1||/||T2|| : 15.0943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.983240 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.013567 |
| 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | -0.014038 |
| 2 1 2 1 | 2 2 1 5 | 57 46 | (-) 1642 | 0.015248 |
| 3 1 3 1 | 2 2 1 5 | 62 46 | (-) 1937 | 0.015248 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.015688 |
| 1 2 2 1 | 2 1 1 5 | 27 21 | (-) 2517 | 0.015705 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.015688 |
| 1 3 3 1 | 2 1 1 5 | 29 21 | (-) 3313 | 0.015705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199563
Printed all double excitations greater than 0.013221
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2386 %
Double Excitation Contribution (+/-): 0.2600 % / 0.5014 %
||T1||/||T2|| : 11.4167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | -0.208863 |
| 2 2 | 1 1 | 56 | | 0.648740 |
| 3 3 | 1 1 | 61 | | 0.648745 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.025085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.199237
Printed all double excitations greater than 0.017451
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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 0.4742391178 12.9047028410
2 0.7096453503 19.3104322798
3 0.7755293944 21.1032283171
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.556738436601506
@@ 2 2 -111.321332204070544
@@ 2 3 -111.255448159970882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5832 %
Double Excitation Contribution : 4.4168 %
||T1||/||T2|| : 4.6520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.968990 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.047485 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.110010 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.054586 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.061176 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.053861 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.050122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195533
Printed all double excitations greater than 0.042032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6492 %
Double Excitation Contribution : 4.3508 %
||T1||/||T2|| : 4.6887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.953209 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.047659 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.096223 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.046026 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.072053 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.042525 |
| 1 1 2 1 | 1 5 1 3 | 26 27 | 1014 | -0.047031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.195601
Printed all double excitations greater than 0.041717
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3032 %
Double Excitation Contribution : 3.6968 %
||T1||/||T2|| : 5.1040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.970173 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.112481 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.047308 |
| 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.045274 |
| 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.043511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.196268
Printed all double excitations greater than 0.038454
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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 0.3867592774 10.5242552950
2 0.6728788249 18.3099642297
3 0.7257486182 19.7486244892
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.644218276936328
@@ 2 2 -111.358098729519625
@@ 2 3 -111.305228936187177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3411 %
Double Excitation Contribution (+/-): 0.0925 % / 0.5664 %
||T1||/||T2|| : 12.2791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.970074 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.033239 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019484 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.020340 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.018656 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.024127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.199340
Printed all double excitations greater than 0.016234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7714 %
Double Excitation Contribution (+/-): 0.2940 % / 0.9346 %
||T1||/||T2|| : 8.9662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.953967 |
| 2 1 | 2 4 | 17 | | -0.234500 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.027033 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.027936 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.025452 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.036274 |
| 1 1 2 1 | 1 5 1 3 | 26 27 | (-) 1014 | 0.023499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198768
Printed all double excitations greater than 0.022168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2158 %
Double Excitation Contribution (+/-): 0.1296 % / 0.6545 %
||T1||/||T2|| : 11.2481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.199755 |
| 2 1 | 2 5 | 22 | | 0.964436 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.023411 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.023920 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.021553 |
| 2 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.019247 |
| 2 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.019368 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.030727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199214
Printed all double excitations greater than 0.017711
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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 0.4742391178 12.9047028410
2 0.7096453503 19.3104322798
3 0.7755293944 21.1032283171
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.556738436601520
@@ 3 2 -111.321332204070558
@@ 3 3 -111.255448159970896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5832 %
Double Excitation Contribution : 4.4168 %
||T1||/||T2|| : 4.6520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.968990 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.047485 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.110010 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.054586 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.050122 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.061176 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.053861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195533
Printed all double excitations greater than 0.042032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6492 %
Double Excitation Contribution : 4.3508 %
||T1||/||T2|| : 4.6887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.953209 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.047659 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.072053 |
| 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.042525 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.096223 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.046026 |
| 4 1 2 1 | 1 5 1 3 | 26 27 | 1014 | -0.047031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.195601
Printed all double excitations greater than 0.041717
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3032 %
Double Excitation Contribution : 3.6968 %
||T1||/||T2|| : 5.1040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.970173 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.112481 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.047308 |
| 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.045274 |
| 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.043511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.196268
Printed all double excitations greater than 0.038454
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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 0.3867592774 10.5242552950
2 0.6728788249 18.3099642297
3 0.7257486182 19.7486244892
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.644218276936328
@@ 3 2 -111.358098729519639
@@ 3 3 -111.305228936187177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3411 %
Double Excitation Contribution (+/-): 0.0925 % / 0.5664 %
||T1||/||T2|| : 12.2791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.970074 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.033239 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019484 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.018656 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.024127 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.020340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.199340
Printed all double excitations greater than 0.016234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7714 %
Double Excitation Contribution (+/-): 0.2940 % / 0.9346 %
||T1||/||T2|| : 8.9662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.953967 |
| 3 1 | 2 4 | 17 | | -0.234500 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.027033 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.036274 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.027936 |
| 4 1 2 1 | 1 5 1 3 | 26 27 | (-) 1014 | 0.023499 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.025452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198768
Printed all double excitations greater than 0.022168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2158 %
Double Excitation Contribution (+/-): 0.1296 % / 0.6545 %
||T1||/||T2|| : 11.2481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.199755 |
| 3 1 | 2 5 | 22 | | 0.964436 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.023411 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.023920 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.021553 |
| 3 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.019368 |
| 3 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.019247 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.030727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199214
Printed all double excitations greater than 0.017711
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
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 0.7785737806 21.1860702784
2 0.7797558750 21.2182367035
3 1.0876407226 29.5962095848
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.252403773818443
@@ 4 2 -111.251221679411785
@@ 4 3 -110.943336831779277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1594 %
Double Excitation Contribution : 5.8406 %
||T1||/||T2|| : 4.0151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.668984 |
| 3 2 | 1 1 | 11 | | 0.668984 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.138781 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.053721 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.053721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.194071
Printed all double excitations greater than 0.048335
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9568 %
Double Excitation Contribution : 3.0432 %
||T1||/||T2|| : 5.6444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.675939 |
| 3 2 | 1 1 | 11 | | 0.675939 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.038237 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.038237 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.038237 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.038237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.196933
Printed all double excitations greater than 0.034890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.5691 %
Double Excitation Contribution : 56.4309 %
||T1||/||T2|| : 0.8787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.161635 |
| 2 3 | 2 1 | 17 | | 0.417995 |
| 3 2 | 1 1 | 11 | | 0.161635 |
| 3 2 | 2 1 | 12 | | 0.417995 |
| 4 1 | 1 5 | 9 | | -0.183051 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.644334 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.227449 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.227449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.132014
Printed all double excitations greater than 0.150241
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
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 0.7507169079 20.4280462143
2 0.7709952115 20.9798469248
3 1.0663990416 29.0181940410
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.280260646449605
@@ 4 2 -111.259982342846470
@@ 4 3 -110.964578512810263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1699 %
Double Excitation Contribution (+/-): 0.1680 % / 0.6621 %
||T1||/||T2|| : 10.9299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.675322 |
| 3 2 | 1 1 | 11 | | 0.675322 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.018286 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.018286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.199168
Printed all double excitations greater than 0.018222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2239 %
Double Excitation Contribution (+/-): 0.1986 % / 1.5775 %
||T1||/||T2|| : 7.4367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.679138 |
| 3 2 | 1 1 | 11 | | -0.679138 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.076015 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.028384 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.028384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.198216
Printed all double excitations greater than 0.026654
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3703 %
Double Excitation Contribution (+/-): 0.1564 % / 1.4733 %
||T1||/||T2|| : 7.7692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 17 | | 0.681773 |
| 3 2 | 2 1 | 12 | | 0.681773 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.045645 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.045645 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.028413 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.028413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025532
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -112.0309775543697128
Iter. 1: Coupled cluster CC3 energy : -112.0354752056010739
Iter. 2: Coupled cluster CC3 energy : -112.0355873060256329
Iter. 3: Coupled cluster CC3 energy : -112.0357000504722578
Iter. 4: Coupled cluster CC3 energy : -112.0357092343508896
Iter. 5: Coupled cluster CC3 energy : -112.0357077917660575
Iter. 6: Coupled cluster CC3 energy : -112.0357078630855057
Iter. 7: Coupled cluster CC3 energy : -112.0357078615298576
CC3 energy converged to within 0.10D-07 is -112.035707861530
Final 2-norm of the CC vector function: 1.31003729D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -111.7786450760
Total RSTAR energy: -112.0309775544
Total CC3 energy: -112.0357078615
+--------------------------------------------+
! 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: 3902
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= 0.781876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5638955222 15.3443777075
2 0.7761371449 21.1197660493
3 0.7811375744 21.2558346586
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.471812339378673
@@ 1 2 -111.259570716635466
@@ 1 3 -111.254570287100520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0139 %
Double Excitation Contribution : 4.9861 %
||T1||/||T2|| : 4.3653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.970445 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.120781 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.055846 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.077017 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.077017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.194950
Printed all double excitations greater than 0.044659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2446 %
Double Excitation Contribution : 5.7554 %
||T1||/||T2|| : 4.0466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.669155 |
| 3 3 | 1 1 | 61 | | 0.669155 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.049179 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.049179 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.090019 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.063839 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.090019 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.063839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.194159
Printed all double excitations greater than 0.047981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1379 %
Double Excitation Contribution : 3.8621 %
||T1||/||T2|| : 4.9892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | 0.451762 |
| 1 1 | 2 5 | 46 | | 0.829458 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.071084 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.055572 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.055572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.196100
Printed all double excitations greater than 0.039305
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= 0.781138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.563896 15.344384
2 0.776137 21.119774
3 0.781138 21.255837
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 -111.254570219208404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0139 %
Double Excitation Contribution : 4.9861 %
||T1||/||T2|| : 4.3653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.970445 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.120781 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.055846 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.077017 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.077017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.194950
Printed all double excitations greater than 0.044659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2446 %
Double Excitation Contribution : 5.7554 %
||T1||/||T2|| : 4.0466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.669155 |
| 3 3 | 1 1 | 61 | | 0.669155 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.049179 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.049179 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.090019 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.063839 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.090019 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.063839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.194159
Printed all double excitations greater than 0.047981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1379 %
Double Excitation Contribution : 3.8621 %
||T1||/||T2|| : 4.9892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | 0.451762 |
| 1 1 | 2 5 | 46 | | 0.829458 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.071084 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.055572 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.055572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.196100
Printed all double excitations greater than 0.039305
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= 0.776137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.563897 15.344426
2 0.776139 21.119830
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -111.259568362117690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0139 %
Double Excitation Contribution : 4.9861 %
||T1||/||T2|| : 4.3653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.970445 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.120781 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.055846 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.077017 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.077017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.194950
Printed all double excitations greater than 0.044659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2446 %
Double Excitation Contribution : 5.7554 %
||T1||/||T2|| : 4.0466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.669155 |
| 3 3 | 1 1 | 61 | | 0.669155 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.049179 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.049179 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.090019 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.063839 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.090019 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.063839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.194159
Printed all double excitations greater than 0.047981
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.563897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.564022 15.347813
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.564022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.564022 15.347813
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -111.471686112216972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0535 %
Double Excitation Contribution : 4.9465 %
||T1||/||T2|| : 4.3836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.970649 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.120277 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.055786 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.076715 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.076715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.194991
Printed all double excitations greater than 0.044481
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
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= 0.715050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5398834838 14.6909769052
2 0.6622909862 18.0218544850
3 0.7157819465 19.4774175564
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.495824377769949
@@ 1 2 -111.373416875305111
@@ 1 3 -111.319925915042646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7989 %
Double Excitation Contribution (+/-): 0.1895 % / 1.0116 %
||T1||/||T2|| : 9.0696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.989131 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.046698 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.026360 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.022046 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.038666 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.022046 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.038666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5117 %
Double Excitation Contribution (+/-): 0.0767 % / 0.4116 %
||T1||/||T2|| : 14.2758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.983302 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.014685 |
| 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | -0.014484 |
| 2 1 2 1 | 2 2 1 5 | 57 46 | (-) 1642 | 0.016116 |
| 3 1 3 1 | 2 2 1 5 | 62 46 | (-) 1937 | 0.016116 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.016720 |
| 1 2 2 1 | 2 1 1 5 | 27 21 | (-) 2517 | 0.017130 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.016720 |
| 1 3 3 1 | 2 1 1 5 | 29 21 | (-) 3313 | 0.017130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199511
Printed all double excitations greater than 0.013975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1303 %
Double Excitation Contribution (+/-): 0.3099 % / 0.5598 %
||T1||/||T2|| : 10.6762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.651061 |
| 3 3 | 1 1 | 61 | | 0.651063 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.028768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9212
Printed all single excitations greater than 0.199128
Printed all double excitations greater than 0.018652
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= 0.715782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539884 14.690980
2 0.662291 18.021854
3 0.715783 19.477433
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -111.319925344750359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7989 %
Double Excitation Contribution (+/-): 0.1895 % / 1.0116 %
||T1||/||T2|| : 9.0696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.989131 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.046698 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.026360 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.022046 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.038666 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.022046 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.038666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5117 %
Double Excitation Contribution (+/-): 0.0767 % / 0.4116 %
||T1||/||T2|| : 14.2759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.983302 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.014685 |
| 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | -0.014484 |
| 2 1 2 1 | 2 2 1 5 | 57 46 | (-) 1642 | 0.016116 |
| 3 1 3 1 | 2 2 1 5 | 62 46 | (-) 1937 | 0.016116 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.016720 |
| 1 2 2 1 | 2 1 1 5 | 27 21 | (-) 2517 | 0.017130 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.016720 |
| 1 3 3 1 | 2 1 1 5 | 29 21 | (-) 3313 | 0.017130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199511
Printed all double excitations greater than 0.013975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1303 %
Double Excitation Contribution (+/-): 0.3099 % / 0.5598 %
||T1||/||T2|| : 10.6762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.651061 |
| 3 3 | 1 1 | 61 | | 0.651063 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.028768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9212
Printed all single excitations greater than 0.199128
Printed all double excitations greater than 0.018652
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= 0.662291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539911 14.691735
2 0.662302 18.022164
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -111.373405497603585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8007 %
Double Excitation Contribution (+/-): 0.1892 % / 1.0102 %
||T1||/||T2|| : 9.0763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.989139 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.046663 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.026338 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.022028 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.038636 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.022028 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.038636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198797
Printed all double excitations greater than 0.021903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5122 %
Double Excitation Contribution (+/-): 0.0766 % / 0.4112 %
||T1||/||T2|| : 14.2836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.983304 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.014671 |
| 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | -0.014478 |
| 2 1 2 1 | 2 2 1 5 | 57 46 | (-) 1642 | 0.016111 |
| 3 1 3 1 | 2 2 1 5 | 62 46 | (-) 1937 | 0.016111 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.016709 |
| 1 2 2 1 | 2 1 1 5 | 27 21 | (-) 2517 | 0.017116 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.016709 |
| 1 3 3 1 | 2 1 1 5 | 29 21 | (-) 3313 | 0.017116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199512
Printed all double excitations greater than 0.013968
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.539911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539978 14.693543
Converged root to diff. -0.000066 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -111.495730060192869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8049 %
Double Excitation Contribution (+/-): 0.1885 % / 1.0066 %
||T1||/||T2|| : 9.0927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.989163 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.046574 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.026289 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.021981 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.038564 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.021981 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.038564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198801
Printed all double excitations greater than 0.021864
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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= 0.775529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4734371517 12.8828802349
2 0.7106536473 19.3378694370
3 0.7735476493 21.0493022903
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.562270709802149
@@ 2 2 -111.325054214226498
@@ 2 3 -111.262160212211683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0688 %
Double Excitation Contribution : 4.9312 %
||T1||/||T2|| : 4.3908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.966514 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.054598 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.114969 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.056349 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.066928 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.057766 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.054015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195006
Printed all double excitations greater than 0.044413
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5963 %
Double Excitation Contribution : 5.4037 %
||T1||/||T2|| : 4.1840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.947722 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.055977 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.112120 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.049024 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.085875 |
| 1 1 2 1 | 1 5 1 3 | 26 27 | 1014 | -0.048917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.194521
Printed all double excitations greater than 0.046492
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7430 %
Double Excitation Contribution : 4.2570 %
||T1||/||T2|| : 4.7425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.967662 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.123452 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.051007 |
| 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.046474 |
| 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.047669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195697
Printed all double excitations greater than 0.041265
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= 0.773548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473438 12.882913
2 0.710652 19.337813
3 0.773550 21.049356
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -111.262158245621009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0688 %
Double Excitation Contribution : 4.9312 %
||T1||/||T2|| : 4.3908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.966514 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.054598 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.114969 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.056349 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.066928 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.057766 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.054015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195006
Printed all double excitations greater than 0.044413
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5963 %
Double Excitation Contribution : 5.4037 %
||T1||/||T2|| : 4.1840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.947722 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.055977 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.112120 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.049024 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.085875 |
| 1 1 2 1 | 1 5 1 3 | 26 27 | 1014 | -0.048917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.194521
Printed all double excitations greater than 0.046492
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7430 %
Double Excitation Contribution : 4.2570 %
||T1||/||T2|| : 4.7425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.967662 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.123452 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.051007 |
| 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.046474 |
| 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.047669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195697
Printed all double excitations greater than 0.041265
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= 0.710652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473482 12.884101
2 0.710627 19.337143
Converged root to diff. 0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -111.325080909447394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0781 %
Double Excitation Contribution : 4.9219 %
||T1||/||T2|| : 4.3952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.966562 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.054424 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.114869 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.056325 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.066847 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.057702 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.053949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195016
Printed all double excitations greater than 0.044371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6188 %
Double Excitation Contribution : 5.3812 %
||T1||/||T2|| : 4.1933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.947844 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.055777 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.111782 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.048980 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.085563 |
| 1 1 2 1 | 1 5 1 3 | 26 27 | 1014 | -0.048899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.194544
Printed all double excitations greater than 0.046395
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.473482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473635 12.888259
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.473635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473635 12.888257
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -111.562073115268049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1102 %
Double Excitation Contribution : 4.8898 %
||T1||/||T2|| : 4.4103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.966724 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.053871 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.114546 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.056244 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.066542 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.057485 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.053727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195049
Printed all double excitations greater than 0.044226
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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= 0.725749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3863991096 10.5144546304
2 0.6741507978 18.3445763739
3 0.7241100661 19.7040372197
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.649308751904655
@@ 2 2 -111.361557063749302
@@ 2 3 -111.311597795403870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2741 %
Double Excitation Contribution (+/-): 0.1007 % / 0.6252 %
||T1||/||T2|| : 11.6946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.969731 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.034602 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020132 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.021575 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.020552 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.025849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199273
Printed all double excitations greater than 0.017040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4920 %
Double Excitation Contribution (+/-): 0.3644 % / 1.1436 %
||T1||/||T2|| : 8.0816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.951976 |
| 2 1 | 2 4 | 17 | | -0.235015 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.031735 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.032974 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.030713 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.042945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198486
Printed all double excitations greater than 0.024560
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1153 %
Double Excitation Contribution (+/-): 0.1485 % / 0.7362 %
||T1||/||T2|| : 10.5846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.201735 |
| 2 1 | 2 5 | 22 | | 0.963577 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.025574 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.024519 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.022177 |
| 2 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.020777 |
| 2 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.021096 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.033159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199113
Printed all double excitations greater than 0.018812
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= 0.724110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386400 10.514469
2 0.674147 18.344474
3 0.724111 19.704062
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -111.311596893170105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2741 %
Double Excitation Contribution (+/-): 0.1007 % / 0.6252 %
||T1||/||T2|| : 11.6946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.969731 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.034602 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020132 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.021575 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.020552 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.025849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199273
Printed all double excitations greater than 0.017040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4920 %
Double Excitation Contribution (+/-): 0.3644 % / 1.1436 %
||T1||/||T2|| : 8.0816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.951976 |
| 2 1 | 2 4 | 17 | | -0.235015 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.031735 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.032974 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.030713 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.042945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198486
Printed all double excitations greater than 0.024560
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1153 %
Double Excitation Contribution (+/-): 0.1485 % / 0.7362 %
||T1||/||T2|| : 10.5846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.201732 |
| 2 1 | 2 5 | 22 | | 0.963578 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.025574 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.024519 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.022177 |
| 2 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.020777 |
| 2 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.021096 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.033159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199113
Printed all double excitations greater than 0.018812
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= 0.674147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386432 10.515338
2 0.674126 18.343891
Converged root to diff. 0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -111.361582237988614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2749 %
Double Excitation Contribution (+/-): 0.1006 % / 0.6245 %
||T1||/||T2|| : 11.7008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.969737 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.034583 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020126 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.021556 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.020536 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.025831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199274
Printed all double excitations greater than 0.017031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4967 %
Double Excitation Contribution (+/-): 0.3632 % / 1.1401 %
||T1||/||T2|| : 8.0946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.952018 |
| 2 1 | 2 4 | 17 | | -0.234963 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.031651 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.032881 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.030616 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.042829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198491
Printed all double excitations greater than 0.024522
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.386432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386598 10.519871
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.386598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386598 10.519870
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -111.649109749270011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2795 %
Double Excitation Contribution (+/-): 0.1001 % / 0.6204 %
||T1||/||T2|| : 11.7382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.969770 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.034467 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020090 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.021468 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.020433 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.025721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199278
Printed all double excitations greater than 0.016977
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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= 0.775529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4734371517 12.8828802349
2 0.7106536473 19.3378694370
3 0.7735476493 21.0493022903
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.562270709802149
@@ 3 2 -111.325054214226498
@@ 3 3 -111.262160212211683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0688 %
Double Excitation Contribution : 4.9312 %
||T1||/||T2|| : 4.3908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.966514 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.054598 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.114969 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.056349 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.054015 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.066928 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.057766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195006
Printed all double excitations greater than 0.044413
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5963 %
Double Excitation Contribution : 5.4037 %
||T1||/||T2|| : 4.1840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.947722 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.055977 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.085875 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.112120 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.049024 |
| 4 1 2 1 | 1 5 1 3 | 26 27 | 1014 | -0.048917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.194521
Printed all double excitations greater than 0.046492
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7430 %
Double Excitation Contribution : 4.2570 %
||T1||/||T2|| : 4.7425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.967662 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.123452 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.051007 |
| 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.046474 |
| 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.047669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195697
Printed all double excitations greater than 0.041265
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= 0.773548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473438 12.882913
2 0.710652 19.337813
3 0.773550 21.049356
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -111.262158245621009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0688 %
Double Excitation Contribution : 4.9312 %
||T1||/||T2|| : 4.3908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.966514 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.054598 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.114969 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.056349 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.054015 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.066928 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.057766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195006
Printed all double excitations greater than 0.044413
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5963 %
Double Excitation Contribution : 5.4037 %
||T1||/||T2|| : 4.1840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.947722 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.055977 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.085875 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.112120 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.049024 |
| 4 1 2 1 | 1 5 1 3 | 26 27 | 1014 | -0.048917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.194521
Printed all double excitations greater than 0.046492
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7430 %
Double Excitation Contribution : 4.2570 %
||T1||/||T2|| : 4.7425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.967662 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.123452 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.051007 |
| 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.046474 |
| 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.047669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195697
Printed all double excitations greater than 0.041265
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= 0.710652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473482 12.884101
2 0.710627 19.337143
Converged root to diff. 0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -111.325080909447394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0781 %
Double Excitation Contribution : 4.9219 %
||T1||/||T2|| : 4.3952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.966562 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.054424 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.114869 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.056325 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.053949 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.066847 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.057702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195016
Printed all double excitations greater than 0.044371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6188 %
Double Excitation Contribution : 5.3812 %
||T1||/||T2|| : 4.1933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.947844 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.055777 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.085563 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.111782 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.048980 |
| 4 1 2 1 | 1 5 1 3 | 26 27 | 1014 | -0.048899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.194544
Printed all double excitations greater than 0.046395
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.473482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473635 12.888259
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.473635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473635 12.888257
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -111.562073115268063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1102 %
Double Excitation Contribution : 4.8898 %
||T1||/||T2|| : 4.4103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.966724 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.053871 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.114546 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.056244 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.053727 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.066542 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.057485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195049
Printed all double excitations greater than 0.044226
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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= 0.725749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3863991096 10.5144546304
2 0.6741507978 18.3445763739
3 0.7241100661 19.7040372197
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.649308751904655
@@ 3 2 -111.361557063749302
@@ 3 3 -111.311597795403870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2741 %
Double Excitation Contribution (+/-): 0.1007 % / 0.6252 %
||T1||/||T2|| : 11.6946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.969731 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.034602 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020132 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.020552 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.025849 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.021575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199273
Printed all double excitations greater than 0.017040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4920 %
Double Excitation Contribution (+/-): 0.3644 % / 1.1436 %
||T1||/||T2|| : 8.0816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.951976 |
| 3 1 | 2 4 | 17 | | -0.235015 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.031735 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.042945 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.032974 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.030713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198486
Printed all double excitations greater than 0.024560
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1153 %
Double Excitation Contribution (+/-): 0.1485 % / 0.7362 %
||T1||/||T2|| : 10.5846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.201735 |
| 3 1 | 2 5 | 22 | | 0.963577 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.025574 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.024519 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.022177 |
| 3 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.021096 |
| 3 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.020777 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.033159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199113
Printed all double excitations greater than 0.018812
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= 0.724110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386400 10.514469
2 0.674147 18.344474
3 0.724111 19.704062
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -111.311596893170105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2741 %
Double Excitation Contribution (+/-): 0.1007 % / 0.6252 %
||T1||/||T2|| : 11.6946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.969731 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.034602 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020132 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.020552 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.025849 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.021575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199273
Printed all double excitations greater than 0.017040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4920 %
Double Excitation Contribution (+/-): 0.3644 % / 1.1436 %
||T1||/||T2|| : 8.0816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.951976 |
| 3 1 | 2 4 | 17 | | -0.235015 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.031735 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.042945 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.032974 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.030713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198486
Printed all double excitations greater than 0.024560
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1153 %
Double Excitation Contribution (+/-): 0.1485 % / 0.7362 %
||T1||/||T2|| : 10.5846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.201732 |
| 3 1 | 2 5 | 22 | | 0.963578 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.025574 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.024519 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.022177 |
| 3 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.021096 |
| 3 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.020777 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.033159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199113
Printed all double excitations greater than 0.018812
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= 0.674147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386432 10.515338
2 0.674126 18.343891
Converged root to diff. 0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -111.361582237988614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2749 %
Double Excitation Contribution (+/-): 0.1006 % / 0.6245 %
||T1||/||T2|| : 11.7008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.969737 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.034583 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020126 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.020536 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.025831 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.021556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199274
Printed all double excitations greater than 0.017031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4967 %
Double Excitation Contribution (+/-): 0.3632 % / 1.1401 %
||T1||/||T2|| : 8.0946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.952018 |
| 3 1 | 2 4 | 17 | | -0.234963 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.031651 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.042829 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.032881 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.030616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198491
Printed all double excitations greater than 0.024522
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.386432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386598 10.519871
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.386598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386598 10.519870
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -111.649109749270025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2795 %
Double Excitation Contribution (+/-): 0.1001 % / 0.6204 %
||T1||/||T2|| : 11.7382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.969770 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.034467 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020090 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.020433 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.025721 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.021468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199278
Printed all double excitations greater than 0.016977
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
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= 1.087641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7756898631 21.1075948933
2 0.7793584506 21.2074222356
3 1.0156182669 27.6363788718
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.260017998402731
@@ 4 2 -111.256349410965313
@@ 4 3 -111.020089594610539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9108 %
Double Excitation Contribution : 8.0892 %
||T1||/||T2|| : 3.3708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.660794 |
| 3 2 | 1 1 | 11 | | 0.660794 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.183711 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.064285 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.064285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.191740
Printed all double excitations greater than 0.056883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4365 %
Double Excitation Contribution : 3.5635 %
||T1||/||T2|| : 5.2021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.674102 |
| 3 2 | 1 1 | 11 | | 0.674102 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.043944 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.038941 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.043944 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.043944 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.038941 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.043944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.196404
Printed all double excitations greater than 0.037755
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.1498 %
Double Excitation Contribution : 92.8502 %
||T1||/||T2|| : 0.2775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.146323 |
| 3 2 | 1 1 | 11 | | 0.146323 |
| 4 1 | 1 5 | 9 | | -0.165670 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.879698 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.234934 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.234934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.053478
Printed all double excitations greater than 0.192718
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= 1.015618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.775805 21.110733
2 0.779375 21.207863
3 1.017357 27.683686
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= 1.017357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.775803 21.110673
2 0.779375 21.207866
3 1.017316 27.682578
Converged root to diff. 0.000041 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -111.018391813326929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9841 %
Double Excitation Contribution : 8.0159 %
||T1||/||T2|| : 3.3875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.661069 |
| 3 2 | 1 1 | 11 | | 0.661069 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.182280 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.063999 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.063999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.191817
Printed all double excitations greater than 0.056625
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4492 %
Double Excitation Contribution : 3.5508 %
||T1||/||T2|| : 5.2118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.674155 |
| 3 2 | 1 1 | 11 | | 0.674155 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.043799 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.038813 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.043799 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.043799 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.038813 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.043799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.196417
Printed all double excitations greater than 0.037687
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.1133 %
Double Excitation Contribution : 92.8867 %
||T1||/||T2|| : 0.2767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.145172 |
| 3 2 | 1 1 | 11 | | 0.145172 |
| 4 1 | 1 5 | 9 | | -0.166699 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.879423 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.235914 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.235914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.053341
Printed all double excitations greater than 0.192756
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= 0.779375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.776140 21.119848
2 0.779432 21.209435
Converged root to diff. -0.000058 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -111.256275425049523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1999 %
Double Excitation Contribution : 7.8001 %
||T1||/||T2|| : 3.4381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.661852 |
| 3 2 | 1 1 | 11 | | 0.661852 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.178040 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.063137 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.063137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.192042
Printed all double excitations greater than 0.055857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4884 %
Double Excitation Contribution : 3.5116 %
||T1||/||T2|| : 5.2419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.674295 |
| 3 2 | 1 1 | 11 | | 0.674295 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.043366 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.038414 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.043366 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.043366 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.038414 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.043366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.196457
Printed all double excitations greater than 0.037478
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.776140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.776143 21.119939
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -111.259564363709174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1999 %
Double Excitation Contribution : 7.8001 %
||T1||/||T2|| : 3.4381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.661852 |
| 3 2 | 1 1 | 11 | | 0.661852 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.178040 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.063137 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.063137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.192042
Printed all double excitations greater than 0.055857
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
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= 1.066399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7510605615 20.4373975045
2 0.7675739238 20.8867489513
3 0.9927282257 27.0135091645
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.284647300009027
@@ 4 2 -111.268133937684425
@@ 4 3 -111.042979635869273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0326 %
Double Excitation Contribution (+/-): 0.1970 % / 0.7704 %
||T1||/||T2|| : 10.1175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.674918 |
| 3 2 | 1 1 | 11 | | 0.674918 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.020956 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.020956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.199030
Printed all double excitations greater than 0.019672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4273 %
Double Excitation Contribution (+/-): 0.2379 % / 2.3348 %
||T1||/||T2|| : 6.1539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.676329 |
| 3 2 | 1 1 | 11 | | -0.676329 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.104342 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.034841 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.034841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.197411
Printed all double excitations greater than 0.032079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.8792 %
Double Excitation Contribution (+/-): 2.4501 % / 80.6707 %
||T1||/||T2|| : 0.4506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.274279 |
| 2 3 | 2 1 | 17 | | -0.083529 |
| 3 2 | 1 1 | 11 | | -0.274279 |
| 3 2 | 2 1 | 12 | | 0.083529 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.814794 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.202031 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.202031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.082169
Printed all double excitations greater than 0.182341
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= 0.992728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.751061 20.437402
2 0.767711 20.890489
3 0.994544 27.062921
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= 0.994544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.751062 20.437445
2 0.767710 20.890452
3 0.994501 27.061737
Converged root to diff. 0.000044 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -111.041207298016346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0356 %
Double Excitation Contribution (+/-): 0.1963 % / 0.7681 %
||T1||/||T2|| : 10.1337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.674940 |
| 3 2 | 1 1 | 11 | | 0.674940 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.020894 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.020894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.199033
Printed all double excitations greater than 0.019641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4548 %
Double Excitation Contribution (+/-): 0.2368 % / 2.3084 %
||T1||/||T2|| : 6.1879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.676431 |
| 3 2 | 1 1 | 11 | | -0.676431 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.103408 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.034658 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.034658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.197438
Printed all double excitations greater than 0.031907
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.6050 %
Double Excitation Contribution (+/-): 2.4464 % / 80.9485 %
||T1||/||T2|| : 0.4462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.272018 |
| 2 3 | 2 1 | 17 | | -0.082859 |
| 3 2 | 1 1 | 11 | | -0.272018 |
| 3 2 | 2 1 | 12 | | 0.082859 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.815988 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.203259 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.203259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.081499
Printed all double excitations greater than 0.182642
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= 0.767710
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.751063 20.437462
2 0.768086 20.900670
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= 0.768086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.751063 20.437470
2 0.768086 20.900673
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -111.267622245862057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0455 %
Double Excitation Contribution (+/-): 0.1942 % / 0.7603 %
||T1||/||T2|| : 10.1866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.674983 |
| 3 2 | 1 1 | 11 | | 0.674983 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.020687 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.020687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.199043
Printed all double excitations greater than 0.019540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5300 %
Double Excitation Contribution (+/-): 0.2339 % / 2.2361 %
||T1||/||T2|| : 6.2838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.676683 |
| 3 2 | 1 1 | 11 | | -0.676683 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.100821 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.034158 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.034158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.197515
Printed all double excitations greater than 0.031432
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.751063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.751071 20.437677
Converged root to diff. -0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -111.284637042290257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0463 %
Double Excitation Contribution (+/-): 0.1940 % / 0.7597 %
||T1||/||T2|| : 10.1907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.674983 |
| 3 2 | 1 1 | 11 | | 0.674983 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.020678 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.020678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.199044
Printed all double excitations greater than 0.019532
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -111.7786450760
Total MP2 energy: -112.0171292146
Total CC2 energy: -112.0182083139
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5692129 | 15.48907 | 124927.796 | 97.30 |
| ^1A1 | 2 | 0.7859775 | 21.38754 | 172502.127 | 97.88 |
| ^1A1 | 3 | 0.7875037 | 21.42907 | 172837.090 | 97.85 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5433807 | 14.78614 | 119258.279 | 99.30 |
| ^3A1 | 2 | 0.6614607 | 17.99926 | 145173.841 | 99.76 |
| ^3A1 | 3 | 0.7191778 | 19.56982 | 157841.270 | 99.39 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4799216 | 13.05933 | 105330.613 | 97.45 |
| ^1B1 | 2 | 0.7081293 | 19.26918 | 155416.409 | 96.41 |
| ^1B1 | 3 | 0.7801902 | 21.23006 | 171231.960 | 98.27 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3869614 | 10.52975 | 84928.205 | 99.58 |
| ^3B1 | 2 | 0.6719474 | 18.28462 | 147475.416 | 98.88 |
| ^3B1 | 3 | 0.7293489 | 19.84659 | 160073.569 | 99.61 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4799216 | 13.05933 | 105330.613 | 97.45 |
| ^1B2 | 2 | 0.7081293 | 19.26918 | 155416.409 | 96.41 |
| ^1B2 | 3 | 0.7801902 | 21.23006 | 171231.960 | 98.27 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3869614 | 10.52975 | 84928.205 | 99.58 |
| ^3B2 | 2 | 0.6719474 | 18.28462 | 147475.416 | 98.88 |
| ^3B2 | 3 | 0.7293489 | 19.84659 | 160073.569 | 99.61 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7827070 | 21.29854 | 171784.327 | 97.78 |
| ^1A2 | 2 | 0.7875039 | 21.42907 | 172837.116 | 97.37 |
| ^1A2 | 3 | 1.1040725 | 30.04334 | 242315.902 | 97.36 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.7538616 | 20.51362 | 165453.498 | 99.35 |
| ^3A2 | 2 | 0.7812168 | 21.25799 | 171457.263 | 99.17 |
| ^3A2 | 3 | 1.0792781 | 29.36865 | 236874.159 | 99.26 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -111.4489953871
2 ^1A1 -111.2322307845
3 ^1A1 -111.2307045803
1 ^3A1 -111.4748276087
2 ^3A1 -111.3567476176
3 ^3A1 -111.2990305634
1 ^1B1 -111.5382867259
2 ^1B1 -111.3100790438
3 ^1B1 -111.2380180931
1 ^3B1 -111.6312469381
2 ^3B1 -111.3462608729
3 ^3B1 -111.2888594601
1 ^1B2 -111.5382867259
2 ^1B2 -111.3100790438
3 ^1B2 -111.2380180931
1 ^3B2 -111.6312469381
2 ^3B2 -111.3462608729
3 ^3B2 -111.2888594601
1 ^1A2 -111.2355013204
2 ^1A2 -111.2307044621
3 ^1A2 -110.9141358181
1 ^3A2 -111.2643467027
2 ^3A2 -111.2369915351
3 ^3A2 -110.9389302221
Total SCF energy: -111.7786450760
Total RSTAR energy: -112.0182083139
Total CCSD energy: -112.0309775544
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5644093 | 15.35836 | 123873.515 | 95.64 |
| ^1A1 | 2 | 0.7785738 | 21.18607 | 170877.206 | 95.55 |
| ^1A1 | 3 | 0.7818759 | 21.27592 | 171601.913 | 96.59 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5402195 | 14.70012 | 118564.478 | 98.94 |
| ^3A1 | 2 | 0.6622291 | 18.02017 | 145342.478 | 99.56 |
| ^3A1 | 3 | 0.7150501 | 19.45750 | 156935.365 | 99.24 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4742391 | 12.90470 | 104083.455 | 95.58 |
| ^1B1 | 2 | 0.7096454 | 19.31043 | 155749.150 | 95.65 |
| ^1B1 | 3 | 0.7755294 | 21.10323 | 170209.026 | 96.30 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3867593 | 10.52426 | 84883.849 | 99.34 |
| ^3B1 | 2 | 0.6728788 | 18.30996 | 147679.831 | 98.77 |
| ^3B1 | 3 | 0.7257486 | 19.74862 | 159283.409 | 99.22 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4742391 | 12.90470 | 104083.455 | 95.58 |
| ^1B2 | 2 | 0.7096454 | 19.31043 | 155749.150 | 95.65 |
| ^1B2 | 3 | 0.7755294 | 21.10323 | 170209.026 | 96.30 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3867593 | 10.52426 | 84883.849 | 99.34 |
| ^3B2 | 2 | 0.6728788 | 18.30996 | 147679.831 | 98.77 |
| ^3B2 | 3 | 0.7257486 | 19.74862 | 159283.409 | 99.22 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7785738 | 21.18607 | 170877.192 | 94.16 |
| ^1A2 | 2 | 0.7797559 | 21.21824 | 171136.632 | 96.96 |
| ^1A2 | 3 | 1.0876407 | 29.59621 | 238709.544 | 43.57 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.7507169 | 20.42805 | 164763.315 | 99.17 |
| ^3A2 | 2 | 0.7709952 | 20.97985 | 169213.888 | 98.22 |
| ^3A2 | 3 | 1.0663990 | 29.01819 | 234047.534 | 98.37 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -111.4665682845
2 ^1A1 -111.2524037096
3 ^1A1 -111.2491017007
1 ^3A1 -111.4907580382
2 ^3A1 -111.3687484921
3 ^3A1 -111.3159274097
1 ^1B1 -111.5567384366
2 ^1B1 -111.3213322041
3 ^1B1 -111.2554481600
1 ^3B1 -111.6442182769
2 ^3B1 -111.3580987295
3 ^3B1 -111.3052289362
1 ^1B2 -111.5567384366
2 ^1B2 -111.3213322041
3 ^1B2 -111.2554481600
1 ^3B2 -111.6442182769
2 ^3B2 -111.3580987295
3 ^3B2 -111.3052289362
1 ^1A2 -111.2524037738
2 ^1A2 -111.2512216794
3 ^1A2 -110.9433368318
1 ^3A2 -111.2802606464
2 ^3A2 -111.2599823428
3 ^3A2 -110.9645785128
Total SCF energy: -111.7786450760
Total RSTAR energy: -112.0309775544
Total CC3 energy: -112.0357078615
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5640217 | 15.34781 | 123788.464 | 95.05 |
| ^1A1 | 2 | 0.7761395 | 21.11983 | 170342.929 | 94.24 |
| ^1A1 | 3 | 0.7811376 | 21.25584 | 171439.895 | 96.14 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5399778 | 14.69354 | 118511.428 | 98.80 |
| ^3A1 | 2 | 0.6623024 | 18.02216 | 145358.566 | 99.51 |
| ^3A1 | 3 | 0.7157825 | 19.47743 | 157096.103 | 99.13 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4736347 | 12.88826 | 103950.810 | 95.11 |
| ^1B1 | 2 | 0.7106270 | 19.33714 | 155964.587 | 94.62 |
| ^1B1 | 3 | 0.7735496 | 21.04936 | 169774.515 | 95.74 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3865981 | 10.51987 | 84848.477 | 99.28 |
| ^3B1 | 2 | 0.6741256 | 18.34389 | 147953.471 | 98.50 |
| ^3B1 | 3 | 0.7241110 | 19.70406 | 158923.986 | 99.12 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4736347 | 12.88826 | 103950.810 | 95.11 |
| ^1B2 | 2 | 0.7106270 | 19.33714 | 155964.587 | 94.62 |
| ^1B2 | 3 | 0.7735496 | 21.04936 | 169774.515 | 95.74 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3865981 | 10.51987 | 84848.477 | 99.28 |
| ^3B2 | 2 | 0.6741256 | 18.34389 | 147953.471 | 98.50 |
| ^3B2 | 3 | 0.7241110 | 19.70406 | 158923.986 | 99.12 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7761435 | 21.11994 | 170343.807 | 92.20 |
| ^1A2 | 2 | 0.7794324 | 21.20944 | 171065.645 | 96.49 |
| ^1A2 | 3 | 1.0173160 | 27.68258 | 223275.063 | 7.11 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.7510708 | 20.43768 | 164840.990 | 99.05 |
| ^3A2 | 2 | 0.7680856 | 20.90067 | 168575.306 | 97.53 |
| ^3A2 | 3 | 0.9945006 | 27.06174 | 218267.643 | 16.61 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -111.4716861122
2 ^1A1 -111.2595683621
3 ^1A1 -111.2545702192
1 ^3A1 -111.4957300602
2 ^3A1 -111.3734054976
3 ^3A1 -111.3199253448
1 ^1B1 -111.5620731153
2 ^1B1 -111.3250809094
3 ^1B1 -111.2621582456
1 ^3B1 -111.6491097493
2 ^3B1 -111.3615822380
3 ^3B1 -111.3115968932
1 ^1B2 -111.5620731153
2 ^1B2 -111.3250809094
3 ^1B2 -111.2621582456
1 ^3B2 -111.6491097493
2 ^3B2 -111.3615822380
3 ^3B2 -111.3115968932
1 ^1A2 -111.2595643637
2 ^1A2 -111.2562754250
3 ^1A2 -111.0183918133
1 ^3A2 -111.2846370423
2 ^3A2 -111.2676222459
3 ^3A2 -111.0412072980
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1106.904 144.285
Date and time (Linux) : Wed Oct 9 14:39:15 2019
Host name : nazare063.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 18 minutes 27 seconds
Total wall time used in DALTON: 2 minutes 24 seconds
Date and time (Linux) : Wed Oct 9 14:39:15 2019
Host name : nazare063.cluster
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