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BSE-PES/Data/diatomics/CO/DZ/co_co-12.out
Pierre-Francois Loos 6ff9ad3d11 revision
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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 14:36:47 2019
Host name : nazare062.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 1.200
*******************************************************************
*********** 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 0.51437913 Isotope 1
6 : 0.00000000 0.00000000 -0.68562087 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 -0.6856208708
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5143791292
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 : 0.635013 0.000000
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 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 0.635013
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.764705 0.000000 1.000000 0.000000
IC 2.764705 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 182796.72 MHz ( 6.097442 cm-1)
@ Nuclear repulsion energy : 40.000000000000 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 0.00130781 0.00332412 0.01108807
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: 0.09 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
-20.712894 -11.443033 -1.718455 -0.779110 -0.310509
-0.040899
Huckel EWMO eigenvalues for symmetry : 2
-0.848368 -0.174732
Huckel EWMO eigenvalues for symmetry : 3
-0.848368 -0.174732
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:36:47 2019
Host name : nazare062.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 -109.514915345 4.68D+00 -1.10D+02 5 1 1 0
Virial theorem: -V/T = 1.944776
@ MULPOP C -0.36; O 0.36;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -110.451305736 1.46D+00 -9.36D-01 5 1 1 0
Virial theorem: -V/T = 1.899799
@ MULPOP C -0.12; O 0.12;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -110.517747265 2.48D-01 -6.64D-02 5 1 1 0
Virial theorem: -V/T = 1.917039
@ MULPOP C -0.45; O 0.45;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -110.522629467 7.01D-02 -4.88D-03 5 1 1 0
Virial theorem: -V/T = 1.917199
@ MULPOP C -0.45; O 0.45;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -110.522988952 1.54D-02 -3.59D-04 5 1 1 0
Virial theorem: -V/T = 1.917436
@ MULPOP C -0.48; O 0.48;
-----------------------------------------------------------------------------
@ 6 -110.523007706 1.55D-03 -1.88D-05 5 1 1 0
Virial theorem: -V/T = 1.917360
@ MULPOP C -0.49; O 0.49;
-----------------------------------------------------------------------------
@ 7 -110.523007888 1.61D-04 -1.82D-07 5 1 1 0
Virial theorem: -V/T = 1.917369
@ MULPOP C -0.49; O 0.49;
-----------------------------------------------------------------------------
@ 8 -110.523007890 1.13D-05 -1.79D-09 5 1 1 0
Virial theorem: -V/T = 1.917368
@ MULPOP C -0.49; O 0.49;
-----------------------------------------------------------------------------
@ 9 -110.523007890 1.49D-06 -1.15D-11 5 1 1 0
Virial theorem: -V/T = 1.917368
@ MULPOP C -0.49; O 0.49;
-----------------------------------------------------------------------------
@ 10 -110.523007890 3.59D-07 -2.27D-13 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -110.523007889973 3.59D-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 -20.72256253 -11.39133486 -1.69438238 -0.78318031 -0.46272850
0.39415988 0.61671104 1.05738956 1.33947736 1.69506844
2.26160909 2.74812229 3.18999510 4.21840240 5.75909725
8.13359643
2 B1 -0.99108592 0.33526702 0.75874235 1.20978752 2.27362635
4.05762245
3 B2 -0.99108592 0.33526702 0.75874235 1.20978752 2.27362635
4.05762245
4 A2 1.33947736 3.18999510
E(LUMO) : 0.33526702 au (symmetry 2)
- E(HOMO) : -0.46272850 au (symmetry 1)
------------------------------------------
gap : 0.79799552 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: -110.523007889973
@ Nuclear repulsion: 40.000000000000
@ Electronic energy: -150.523007889973
@ Final gradient norm: 0.000000359220
Date and time (Linux) : Wed Oct 9 14:36:47 2019
Host name : nazare062.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 -0.0031 0.9927 -0.1225 0.0797 -0.0055 0.0807 -0.0223
2 C :s -0.0196 0.0064 0.5997 -0.2990 -0.5920 0.1836 -0.4533
3 C :s 0.0092 0.0006 -0.2648 0.2336 -0.2883 2.2477 1.9245
4 C :pz -0.0036 0.0308 0.5666 -0.5253 0.6586 0.1699 0.8737
5 C :pz 0.0021 -0.0116 -0.2272 0.2160 -0.0868 1.6217 -1.2280
6 C :dxx 0.0019 0.0006 0.0296 -0.0335 0.0108 -0.0462 -0.1278
7 C :dyy 0.0019 0.0006 0.0296 -0.0335 0.0108 -0.0462 -0.1278
8 C :dzz 0.0021 0.0098 0.0831 -0.0774 0.0516 -0.0112 -0.1986
9 O :s 1.0036 -0.0248 -0.0753 0.0425 -0.0235 0.0681 0.0344
10 O :s 0.0223 0.0118 0.8101 0.3397 0.2182 -0.1560 0.1651
11 O :s -0.0099 -0.0206 -0.5102 0.4377 -0.0568 -2.5619 -0.7261
12 O :pz -0.0152 -0.0316 -0.4137 1.0112 -0.0981 -0.1386 -0.1511
13 O :pz 0.0078 0.0190 0.2876 -0.2707 0.1177 0.1412 0.9344
14 O :dxx -0.0026 -0.0055 -0.0158 0.0215 -0.0152 0.0393 0.0173
15 O :dyy -0.0026 -0.0055 -0.0158 0.0215 -0.0152 0.0393 0.0173
16 O :dzz 0.0008 0.0041 0.0218 -0.0169 0.0176 0.0184 -0.0493
Orbital 8 9 10 11 12 13 14
1 C :s -0.7957 -0.0000 -0.0530 0.8295 -0.1082 0.0000 -1.1980
2 C :s -3.1975 -0.0000 -0.3002 3.3093 -1.8167 0.0000 -2.4063
3 C :s 1.9954 0.0000 -1.6690 -0.1619 0.1615 -0.0000 0.6590
4 C :pz 0.3020 -0.0000 -0.2847 0.2647 0.7263 0.0000 0.8086
5 C :pz -0.1002 0.0000 -1.1979 0.5039 0.1186 -0.0000 -0.5470
6 C :dxx -0.1634 -0.4756 0.3122 0.2992 0.9326 -0.2970 -0.5052
7 C :dyy -0.1634 0.4756 0.3122 0.2992 0.9326 0.2970 -0.5052
8 C :dzz -0.2086 -0.0000 -0.6497 -0.4296 1.1240 -0.0000 0.2598
9 O :s -0.0253 0.0000 -0.0920 0.8586 -0.0032 -0.0000 -0.9876
10 O :s 0.0046 0.0000 -0.8743 2.9646 -0.0064 -0.0000 -3.3118
11 O :s 1.4983 0.0000 3.7766 -6.5328 -2.1512 0.0000 5.6367
12 O :pz 0.8946 -0.0000 -0.1098 0.7347 -0.5748 0.0000 0.1378
13 O :pz -2.3853 0.0000 0.5081 0.9361 0.9640 -0.0000 -2.0275
14 O :dxx 0.0498 -0.0496 -0.0602 0.0252 -0.1731 0.5585 -0.3690
15 O :dyy 0.0498 0.0496 -0.0602 0.0252 -0.1731 -0.5585 -0.3690
16 O :dzz -0.0984 -0.0000 -0.1148 0.3212 0.3573 0.0000 0.5292
Orbital 15
1 C :s -1.3462
2 C :s -4.5354
3 C :s 0.8549
4 C :pz -2.1279
5 C :pz 0.2426
6 C :dxx 0.0788
7 C :dyy 0.0788
8 C :dzz -0.3742
9 O :s 0.8461
10 O :s 4.7381
11 O :s 2.3565
12 O :pz -0.9268
13 O :pz -0.4739
14 O :dxx -0.8044
15 O :dyy -0.8044
16 O :dzz -0.6392
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :px 0.5790 -0.1164 -1.5080 0.3093 -0.6913 2.3814
2 C :px -0.2298 -1.3628 0.7144 -1.3672 0.0319 -0.6971
3 C :dxz 0.0518 -0.0466 0.0433 -0.6431 -1.2320 1.0422
4 O :px 0.8585 0.4270 0.0430 -0.9577 1.3560 -1.1053
5 O :px -0.2384 0.5618 1.0292 2.2256 -0.2030 -0.7301
6 O :dxz -0.0716 -0.0304 0.0683 -0.0935 0.2420 1.4062
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :py 0.5790 -0.1164 -1.5080 0.3093 -0.6913 2.3814
2 C :py -0.2298 -1.3628 0.7144 -1.3672 0.0319 -0.6971
3 C :dyz 0.0518 -0.0466 0.0433 -0.6431 -1.2320 1.0422
4 O :py 0.8585 0.4270 0.0430 -0.9577 1.3560 -1.1053
5 O :py -0.2384 0.5618 1.0292 2.2256 -0.2030 -0.7301
6 O :dyz -0.0716 -0.0304 0.0683 -0.0935 0.2420 1.4062
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 C :dxy 0.9512 -0.5941
2 O :dxy 0.0992 1.1171
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 14:36:47 2019
Host name : nazare062.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 : -110.7474221057701413
Iter. 1: Coupled cluster CC2 energy : -110.7473979975656562
Iter. 2: Coupled cluster CC2 energy : -110.7482212680426983
Iter. 3: Coupled cluster CC2 energy : -110.7482974165913987
Iter. 4: Coupled cluster CC2 energy : -110.7482810433966307
Iter. 5: Coupled cluster CC2 energy : -110.7482815858141407
Iter. 6: Coupled cluster CC2 energy : -110.7482817785018057
Iter. 7: Coupled cluster CC2 energy : -110.7482817597631310
Iter. 8: Coupled cluster CC2 energy : -110.7482817561970165
CC2 energy converged to within 0.10D-07 is -110.748281756197
Final 2-norm of the CC vector function: 3.86157752D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -110.5230078900
Total MP2 energy: -110.7474221058
Total CC2 energy: -110.7482817562
+--------------------------------------------+
! 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. 34
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5543056433 15.0834238299
2 0.7542183587 20.5233255375
3 0.7907920264 21.5185456593
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.193976112885977
@@ 1 2 -109.994063397470740
@@ 1 3 -109.957489729844411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5262 %
Double Excitation Contribution : 2.4738 %
||T1||/||T2|| : 6.2788
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 | | 0.984893 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.036114 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.082089 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.047348 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.054498 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.054498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.197511
Printed all double excitations greater than 0.031457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1303 %
Double Excitation Contribution : 1.8697 %
||T1||/||T2|| : 7.2446
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 | | 0.560624 |
| 1 1 | 2 5 | 46 | | 0.801796 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.035438 |
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.045606 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.031552 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.031552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198121
Printed all double excitations greater than 0.027347
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3810 %
Double Excitation Contribution : 2.6190 %
||T1||/||T2|| : 6.0977
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 | | 0.797961 |
| 1 1 | 2 5 | 46 | | -0.555153 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.051546 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.036043 |
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.034039 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.044372 |
| 2 1 2 1 | 3 1 1 4 | 58 34 | 1687 | -0.039415 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.044372 |
| 3 1 3 1 | 3 1 1 4 | 63 34 | 1987 | -0.039415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197364
Printed all double excitations greater than 0.032367
--------------------------
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. 34
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5329762166 14.5030206056
2 0.6272870728 17.0693495476
3 0.7309024947 19.8888686024
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.215305539562607
@@ 1 2 -110.120994683407346
@@ 1 3 -110.017379261531772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3520 %
Double Excitation Contribution (+/-): 0.1531 % / 0.4949 %
||T1||/||T2|| : 12.3827
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 | | 0.993033 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.031987 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.024618 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (+) 1641 | -0.019366 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.026756 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (+) 1936 | -0.019366 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.026756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199351
Printed all double excitations greater than 0.016099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7902 %
Double Excitation Contribution (+/-): 0.0509 % / 0.1589 %
||T1||/||T2|| : 21.8068
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 | | 0.989850 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.009588 |
| 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | 0.012565 |
| 1 1 1 1 | 7 2 5 5 | 51 46 | (-) 1321 | 0.010401 |
| 2 1 2 1 | 2 2 1 5 | 57 46 | (-) 1642 | -0.009765 |
| 3 1 3 1 | 2 2 1 5 | 62 46 | (-) 1937 | -0.009765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199790
Printed all double excitations greater than 0.009162
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0990 %
Double Excitation Contribution (+/-): 0.3067 % / 0.5943 %
||T1||/||T2|| : 10.4876
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 | | 0.972559 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 36 34 | (-) 664 | 0.020659 |
| 1 1 1 1 | 6 1 4 4 | 39 34 | (-) 775 | 0.021023 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.022065 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.026006 |
| 2 1 2 1 | 3 1 1 4 | 58 34 | (+) 1687 | -0.020322 |
| 2 1 2 1 | 3 1 1 4 | 58 34 | (-) 1687 | -0.022633 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.022065 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.026006 |
| 3 1 3 1 | 3 1 1 4 | 63 34 | (+) 1987 | -0.020322 |
| 3 1 3 1 | 3 1 1 4 | 63 34 | (-) 1987 | -0.022633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199097
Printed all double excitations greater than 0.018984
*******************************************************************************
--------------------------
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 0.4914592361 13.3732860979
2 0.7125086723 19.3883472350
3 0.8119166775 22.0933766575
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -110.256822520067033
@@ 2 2 -110.035773083892352
@@ 2 3 -109.936365078714331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6009 %
Double Excitation Contribution : 2.3991 %
||T1||/||T2|| : 6.3782
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 | | 0.983899 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.043920 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.090483 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.050679 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | -0.039918 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | -0.039082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.197586
Printed all double excitations greater than 0.030978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6989 %
Double Excitation Contribution : 3.3011 %
||T1||/||T2|| : 5.4123
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 | | 0.969064 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.057405 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.072401 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.050079 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.061313 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.048950 |
| 1 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.040814 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | 0.036921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.196671
Printed all double excitations greater than 0.036338
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5060 %
Double Excitation Contribution : 1.4940 %
||T1||/||T2|| : 8.1200
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 | | 0.981921 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.036102 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.027106 |
| 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.028965 |
| 2 1 1 1 | 1 5 4 4 | 16 38 | 1422 | -0.032215 |
| 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.024455 |
| 1 1 2 1 | 7 6 1 4 | 32 39 | 1476 | 0.027711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198500
Printed all double excitations greater than 0.024446
*******************************************************************************
--------------------------
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 0.4156377098 11.3100774140
2 0.6915787786 18.8188158565
3 0.7487534425 20.3746176026
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -110.332644046378419
@@ 2 2 -110.056702977576634
@@ 2 3 -109.999528313690362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6162 %
Double Excitation Contribution (+/-): 0.0786 % / 0.3051 %
||T1||/||T2|| : 16.1111
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 | | 0.979325 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.025150 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.016456 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017492 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (+) 1362 | -0.012834 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.018071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199616
Printed all double excitations greater than 0.012390
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8966 %
Double Excitation Contribution (+/-): 0.3390 % / 0.7644 %
||T1||/||T2|| : 9.4673
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 | | 0.967902 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.029557 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.027120 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | (+) 1033 | -0.024840 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.023771 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.025063 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.029784 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | (+) 1038 | -0.022062 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.023900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198894
Printed all double excitations greater than 0.021009
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6329 %
Double Excitation Contribution (+/-): 0.0944 % / 0.2728 %
||T1||/||T2|| : 16.4736
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 | | 0.965274 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.015596 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.012132 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.016856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.199633
Printed all double excitations greater than 0.012118
*******************************************************************************
--------------------------
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 0.4914592361 13.3732860979
2 0.7125086723 19.3883472350
3 0.8119166775 22.0933766575
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -110.256822520067033
@@ 3 2 -110.035773083892352
@@ 3 3 -109.936365078714331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6009 %
Double Excitation Contribution : 2.3991 %
||T1||/||T2|| : 6.3782
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 | | 0.983899 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.043920 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.090483 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.050679 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | -0.039082 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | -0.039918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.197586
Printed all double excitations greater than 0.030978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6989 %
Double Excitation Contribution : 3.3011 %
||T1||/||T2|| : 5.4123
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 | | 0.969064 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.057405 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.061313 |
| 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.048950 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.072401 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.050079 |
| 4 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.040814 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | 0.036921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.196671
Printed all double excitations greater than 0.036338
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5060 %
Double Excitation Contribution : 1.4940 %
||T1||/||T2|| : 8.1200
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 | | 0.981921 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.036102 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.027106 |
| 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.028965 |
| 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.024455 |
| 3 1 1 1 | 1 5 5 4 | 21 38 | 1427 | -0.032215 |
| 1 1 3 1 | 5 6 1 4 | 32 39 | 1476 | 0.027711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198500
Printed all double excitations greater than 0.024446
*******************************************************************************
--------------------------
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 0.4156377098 11.3100774140
2 0.6915787786 18.8188158565
3 0.7487534425 20.3746176026
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -110.332644046378434
@@ 3 2 -110.056702977576649
@@ 3 3 -109.999528313690362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6162 %
Double Excitation Contribution (+/-): 0.0786 % / 0.3051 %
||T1||/||T2|| : 16.1111
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 | | 0.979325 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.025150 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.016456 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.018071 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.017492 |
| 4 2 1 1 | 2 1 1 5 | 2 21 | (+) 2872 | 0.012834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199616
Printed all double excitations greater than 0.012390
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8966 %
Double Excitation Contribution (+/-): 0.3390 % / 0.7644 %
||T1||/||T2|| : 9.4673
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 | | 0.967902 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.029557 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.029784 |
| 3 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.023900 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.027120 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | (+) 1038 | -0.024840 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.023771 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.025063 |
| 2 2 3 1 | 3 5 1 4 | 18 20 | (+) 2868 | 0.022062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198894
Printed all double excitations greater than 0.021009
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6329 %
Double Excitation Contribution (+/-): 0.0944 % / 0.2728 %
||T1||/||T2|| : 16.4736
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 | | 0.965274 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.015596 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.012132 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.016856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.199633
Printed all double excitations greater than 0.012118
*******************************************************************************
--------------------------
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 0.9268568826 25.2210587402
2 0.9269310934 25.2230781181
3 1.2256450190 33.3514975160
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -109.821424873593543
@@ 4 2 -109.821350662817338
@@ 4 3 -109.522636737236880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.2211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4892 %
Double Excitation Contribution : 2.5108 %
||T1||/||T2|| : 6.2312
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 | | -0.685389 |
| 3 2 | 1 1 | 11 | | 0.685389 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.035009 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.038854 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.035009 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.035009 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.038854 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.035009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197473
Printed all double excitations greater than 0.031691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1215 %
Double Excitation Contribution : 2.8785 %
||T1||/||T2|| : 5.8086
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 | | 0.686933 |
| 3 2 | 1 1 | 11 | | 0.686933 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.044995 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.040561 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | 0.039315 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.037380 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.037380 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.039315 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.040561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197100
Printed all double excitations greater than 0.033933
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.3515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8445 %
Double Excitation Contribution : 2.1555 %
||T1||/||T2|| : 6.7375
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 | | -0.691199 |
| 3 2 | 2 1 | 12 | | -0.691199 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | 392 | -0.007674 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 429 | -0.007674 |
| 3 2 1 1 | 3 2 3 3 | 13 12 | 431 | 0.007046 |
| 3 2 1 1 | 2 2 4 3 | 17 12 | 435 | -0.019763 |
| 3 2 1 1 | 4 2 4 3 | 19 12 | 437 | -0.007615 |
| 3 2 1 1 | 5 2 4 3 | 20 12 | 438 | -0.008129 |
| 3 2 1 1 | 1 2 5 3 | 21 12 | 439 | -0.011467 |
| 3 2 1 1 | 2 2 5 3 | 22 12 | 440 | -0.008749 |
| 3 2 1 1 | 3 2 5 3 | 23 12 | 441 | 0.009195 |
| 3 2 1 1 | 2 3 3 3 | 12 13 | 468 | 0.007046 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | 587 | -0.006110 |
| 3 2 1 1 | 2 2 3 4 | 12 17 | 620 | -0.019763 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 624 | -0.006110 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | 625 | -0.013987 |
| 3 2 1 1 | 2 4 3 4 | 12 19 | 696 | -0.007615 |
| 3 2 1 1 | 2 5 3 4 | 12 20 | 734 | -0.008129 |
| 3 2 1 1 | 2 1 3 5 | 12 21 | 772 | -0.011467 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.017936 |
| 3 2 1 1 | 2 2 3 5 | 12 22 | 810 | -0.008749 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.017936 |
| 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | 0.026212 |
| 3 2 1 1 | 3 2 5 5 | 23 22 | 821 | -0.011431 |
| 3 2 1 1 | 2 3 3 5 | 12 23 | 848 | 0.009195 |
| 3 2 1 1 | 2 3 5 5 | 22 23 | 858 | -0.011431 |
| 4 2 2 1 | 1 2 1 4 | 26 17 | 634 | 0.009047 |
| 4 2 2 1 | 1 1 1 5 | 26 21 | 786 | 0.012678 |
| 4 2 2 1 | 2 1 1 5 | 27 21 | 787 | 0.012748 |
| 4 2 2 1 | 2 3 1 5 | 27 23 | 863 | -0.006666 |
| 1 2 3 1 | 2 2 1 3 | 29 12 | 447 | 0.016617 |
| 1 2 3 1 | 6 2 1 3 | 33 12 | 451 | -0.011786 |
| 1 2 3 1 | 10 2 1 3 | 37 12 | 455 | -0.011716 |
| 1 2 3 1 | 11 2 1 3 | 38 12 | 456 | -0.009699 |
| 1 2 3 1 | 1 1 1 5 | 28 21 | 788 | 0.007129 |
| 1 2 3 1 | 2 2 1 5 | 29 22 | 827 | -0.009923 |
| 3 1 1 2 | 2 1 3 1 | 12 26 | 962 | -0.011716 |
| 3 1 1 2 | 2 2 3 1 | 12 27 | 1000 | -0.009699 |
| 3 1 1 2 | 2 3 4 1 | 17 28 | 1043 | 0.009047 |
| 3 1 1 2 | 1 3 5 1 | 21 28 | 1047 | 0.012678 |
| 3 1 1 2 | 1 4 5 1 | 21 29 | 1085 | 0.012748 |
| 3 1 1 2 | 3 4 5 1 | 23 29 | 1087 | -0.006666 |
| 3 1 1 2 | 1 5 5 1 | 21 30 | 1123 | 0.007129 |
| 3 1 1 2 | 2 6 3 1 | 12 31 | 1152 | -0.016617 |
| 3 1 1 2 | 2 6 5 1 | 22 31 | 1162 | 0.009923 |
| 3 1 1 2 | 2 10 3 1 | 12 35 | 1304 | 0.011786 |
| 4 1 2 2 | 2 1 1 1 | 27 26 | 977 | 0.006146 |
| 4 1 2 2 | 1 3 1 1 | 26 28 | 1052 | 0.008275 |
| 4 1 2 2 | 2 4 1 1 | 27 29 | 1091 | -0.006167 |
| 1 1 3 2 | 4 1 1 1 | 31 26 | 981 | -0.006905 |
| 1 1 3 2 | 10 4 1 1 | 37 29 | 1101 | 0.006146 |
| 1 1 3 2 | 10 8 1 1 | 37 33 | 1253 | -0.006905 |
| 4 1 1 1 | 2 2 2 4 | 4 35 | 2128 | -0.009394 |
| 4 1 1 1 | 2 2 3 4 | 6 35 | 2130 | 0.006718 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.010547 |
| 4 1 1 1 | 1 3 4 4 | 7 36 | 2151 | -0.006535 |
| 4 1 1 1 | 1 5 1 4 | 1 38 | 2185 | 0.009069 |
| 4 1 1 1 | 2 5 1 4 | 2 38 | 2186 | 0.009989 |
| 4 1 1 1 | 1 5 3 4 | 5 38 | 2189 | -0.006962 |
| 4 1 1 1 | 1 5 4 4 | 7 38 | 2191 | -0.005916 |
| 4 1 1 1 | 1 5 5 4 | 9 38 | 2193 | 0.015918 |
| 4 1 1 1 | 2 5 5 4 | 10 38 | 2194 | 0.008548 |
| 4 1 1 1 | 1 6 2 4 | 3 39 | 2207 | -0.008667 |
| 4 1 1 1 | 2 6 2 4 | 4 39 | 2208 | 0.009895 |
| 4 1 1 1 | 2 9 3 4 | 6 42 | 2270 | -0.010128 |
| 4 1 1 1 | 1 9 4 4 | 7 42 | 2271 | -0.008431 |
| 4 1 1 1 | 2 10 1 4 | 2 43 | 2286 | 0.016358 |
| 4 1 1 1 | 1 7 5 5 | 9 51 | 2453 | -0.009394 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | 0.016969 |
| 4 1 1 1 | 1 10 2 5 | 3 54 | 2507 | 0.009403 |
| 4 1 1 1 | 2 10 3 5 | 6 54 | 2510 | -0.009069 |
| 4 1 1 1 | 1 10 4 5 | 7 54 | 2511 | 0.009989 |
| 4 1 1 1 | 2 10 5 5 | 10 54 | 2514 | 0.006962 |
| 4 1 1 1 | 1 11 3 5 | 5 55 | 2529 | 0.007582 |
| 4 1 1 1 | 2 11 4 5 | 8 55 | 2532 | 0.008667 |
| 4 1 1 1 | 1 11 5 5 | 9 55 | 2533 | 0.009895 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.011073 |
| 3 1 2 1 | 2 3 1 4 | 12 36 | 2156 | -0.007010 |
| 3 1 2 1 | 1 5 1 4 | 11 38 | 2195 | -0.023432 |
| 3 1 2 1 | 4 5 1 4 | 14 38 | 2198 | -0.008395 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.026076 |
| 3 1 2 1 | 3 6 1 4 | 13 39 | 2217 | 0.027559 |
| 3 1 2 1 | 5 6 1 4 | 15 39 | 2219 | 0.009144 |
| 3 1 2 1 | 2 5 1 5 | 12 49 | 2416 | 0.006074 |
| 3 1 2 1 | 1 7 1 5 | 11 51 | 2455 | 0.006718 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.011073 |
| 3 1 2 1 | 2 8 1 5 | 12 52 | 2476 | -0.007010 |
| 3 1 2 1 | 2 10 1 5 | 12 54 | 2516 | -0.005916 |
| 3 1 2 1 | 4 10 1 5 | 14 54 | 2518 | 0.015918 |
| 3 1 2 1 | 5 10 1 5 | 15 54 | 2519 | 0.008548 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.016969 |
| 2 1 3 1 | 3 4 1 4 | 18 37 | 2182 | 0.009403 |
| 2 1 3 1 | 5 5 1 4 | 20 38 | 2204 | 0.007582 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.021477 |
| 2 1 3 1 | 3 6 1 4 | 18 39 | 2222 | 0.025820 |
| 2 1 3 1 | 4 6 1 4 | 19 39 | 2223 | -0.007516 |
| 2 1 3 1 | 5 6 1 4 | 20 39 | 2224 | 0.008279 |
| 2 1 3 1 | 2 9 1 4 | 17 42 | 2281 | 0.013357 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.010547 |
| 2 1 3 1 | 2 8 1 5 | 17 52 | 2481 | -0.006535 |
| 2 1 3 1 | 1 10 1 5 | 16 54 | 2520 | -0.023432 |
| 2 1 3 1 | 4 10 1 5 | 19 54 | 2523 | -0.008395 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.021477 |
| 2 1 3 1 | 3 11 1 5 | 18 55 | 2542 | 0.025820 |
| 2 1 3 1 | 4 11 1 5 | 19 55 | 2543 | -0.007516 |
| 2 1 3 1 | 5 11 1 5 | 20 55 | 2544 | 0.008279 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.026076 |
| 4 2 1 2 | 1 1 2 1 | 3 56 | 2547 | 0.027559 |
| 4 2 1 2 | 1 1 3 1 | 5 56 | 2549 | 0.009144 |
| 4 2 1 2 | 2 4 1 1 | 2 59 | 2606 | 0.016358 |
| 4 2 1 2 | 1 4 4 1 | 7 59 | 2611 | 0.013357 |
| 3 2 2 2 | 1 3 1 1 | 11 58 | 2595 | -0.010128 |
| 3 2 2 2 | 2 3 1 1 | 12 58 | 2596 | -0.008431 |
| 3 3 2 3 | 2 5 1 1 | 12 65 | 2736 | 0.006074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197833
Printed all double excitations greater than 0.005873
*******************************************************************************
--------------------------
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 0.9035916068 24.5879783807
2 0.9260301014 25.1985608779
3 1.1929838486 32.4627418603
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -109.844690149429340
@@ 4 2 -109.822251654845218
@@ 4 3 -109.555297907606018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2238 %
Double Excitation Contribution (+/-): 0.2261 % / 0.5502 %
||T1||/||T2|| : 11.3060
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 | | 0.683642 |
| 3 2 | 1 1 | 11 | | 0.683642 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.018752 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.018752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.199222
Printed all double excitations greater than 0.017621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0535 %
Double Excitation Contribution (+/-): 0.2565 % / 0.6900 %
||T1||/||T2|| : 10.2299
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 | | 0.690457 |
| 3 2 | 1 1 | 11 | | -0.690457 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.022389 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.019537 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | 0.019537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.199051
Printed all double excitations greater than 0.019458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.4627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4048 %
Double Excitation Contribution (+/-): 0.1319 % / 0.4633 %
||T1||/||T2|| : 12.9232
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 | | -0.684817 |
| 3 2 | 2 1 | 12 | | -0.684817 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 392 | -0.003369 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 429 | 0.003369 |
| 3 2 1 1 | 3 2 3 3 | 13 12 | (-) 431 | -0.003633 |
| 3 2 1 1 | 2 2 4 3 | 17 12 | (-) 435 | 0.004282 |
| 3 2 1 1 | 4 2 4 3 | 19 12 | (-) 437 | 0.003631 |
| 3 2 1 1 | 5 2 4 3 | 20 12 | (-) 438 | 0.003997 |
| 3 2 1 1 | 1 2 5 3 | 21 12 | (-) 439 | 0.005961 |
| 3 2 1 1 | 3 2 5 3 | 23 12 | (-) 441 | -0.004391 |
| 3 2 1 1 | 2 3 3 3 | 12 13 | (-) 468 | 0.003633 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 587 | -0.004235 |
| 3 2 1 1 | 2 2 3 4 | 12 17 | (-) 620 | -0.004282 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 624 | 0.004235 |
| 3 2 1 1 | 2 4 3 4 | 12 19 | (-) 696 | -0.003631 |
| 3 2 1 1 | 2 5 3 4 | 12 20 | (-) 734 | -0.003997 |
| 3 2 1 1 | 2 1 3 5 | 12 21 | (+) 772 | -0.005118 |
| 3 2 1 1 | 2 1 3 5 | 12 21 | (-) 772 | -0.005961 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.010949 |
| 3 2 1 1 | 1 2 3 5 | 11 22 | (+) 809 | 0.005118 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.010949 |
| 3 2 1 1 | 3 2 5 5 | 23 22 | (-) 821 | 0.004398 |
| 3 2 1 1 | 2 3 3 5 | 12 23 | (-) 848 | 0.004391 |
| 3 2 1 1 | 2 3 5 5 | 22 23 | (-) 858 | -0.004398 |
| 4 2 2 1 | 1 1 1 5 | 26 21 | (-) 786 | 0.007042 |
| 4 2 2 1 | 2 1 1 5 | 27 21 | (-) 787 | 0.005717 |
| 4 2 2 1 | 2 2 1 5 | 27 22 | (-) 825 | 0.006566 |
| 4 2 2 1 | 2 3 1 5 | 27 23 | (-) 863 | -0.003483 |
| 1 2 3 1 | 2 2 1 3 | 29 12 | (-) 447 | -0.005787 |
| 1 2 3 1 | 6 2 1 3 | 33 12 | (-) 451 | 0.004786 |
| 1 2 3 1 | 10 2 1 3 | 37 12 | (+) 455 | -0.004360 |
| 1 2 3 1 | 10 2 1 3 | 37 12 | (-) 455 | 0.007915 |
| 1 2 3 1 | 11 2 1 3 | 38 12 | (+) 456 | -0.003132 |
| 1 2 3 1 | 11 2 1 3 | 38 12 | (-) 456 | 0.005780 |
| 1 2 3 1 | 4 2 1 4 | 31 17 | (-) 639 | -0.003375 |
| 1 2 3 1 | 1 1 1 5 | 28 21 | (-) 788 | 0.003792 |
| 1 2 3 1 | 10 2 1 5 | 37 22 | (-) 835 | -0.003915 |
| 3 1 1 2 | 2 1 3 1 | 12 26 | (+) 962 | -0.004360 |
| 3 1 1 2 | 2 1 3 1 | 12 26 | (-) 962 | -0.007915 |
| 3 1 1 2 | 2 1 5 1 | 22 26 | (-) 972 | 0.003915 |
| 3 1 1 2 | 2 2 3 1 | 12 27 | (+) 1000 | -0.003132 |
| 3 1 1 2 | 2 2 3 1 | 12 27 | (-) 1000 | -0.005780 |
| 3 1 1 2 | 1 3 5 1 | 21 28 | (-) 1047 | -0.007042 |
| 3 1 1 2 | 1 4 5 1 | 21 29 | (-) 1085 | -0.005717 |
| 3 1 1 2 | 2 4 5 1 | 22 29 | (-) 1086 | -0.006566 |
| 3 1 1 2 | 3 4 5 1 | 23 29 | (-) 1087 | 0.003483 |
| 3 1 1 2 | 1 5 5 1 | 21 30 | (-) 1123 | -0.003792 |
| 3 1 1 2 | 2 6 3 1 | 12 31 | (-) 1152 | -0.005787 |
| 3 1 1 2 | 2 8 4 1 | 17 33 | (-) 1233 | 0.003375 |
| 3 1 1 2 | 2 10 3 1 | 12 35 | (-) 1304 | 0.004786 |
| 4 1 2 2 | 1 6 1 1 | 26 31 | (+) 1166 | 0.004527 |
| 4 1 2 2 | 2 6 1 1 | 27 31 | (+) 1167 | 0.003210 |
| 1 1 3 2 | 4 6 1 1 | 31 31 | (-) 1171 | -0.003286 |
| 1 1 3 2 | 2 8 1 1 | 29 33 | (+) 1245 | 0.003217 |
| 1 1 3 2 | 2 8 1 1 | 29 33 | (-) 1245 | -0.003286 |
| 4 1 1 1 | 2 2 2 4 | 4 35 | (+) 2128 | -0.005183 |
| 4 1 1 1 | 2 2 2 4 | 4 35 | (-) 2128 | 0.005495 |
| 4 1 1 1 | 2 2 3 4 | 6 35 | (+) 2130 | 0.004108 |
| 4 1 1 1 | 2 2 3 4 | 6 35 | (-) 2130 | -0.004423 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.005549 |
| 4 1 1 1 | 2 3 4 4 | 8 36 | (-) 2152 | 0.004423 |
| 4 1 1 1 | 1 5 1 4 | 1 38 | (+) 2185 | -0.003687 |
| 4 1 1 1 | 1 5 1 4 | 1 38 | (-) 2185 | -0.004452 |
| 4 1 1 1 | 2 5 1 4 | 2 38 | (+) 2186 | 0.004157 |
| 4 1 1 1 | 2 5 1 4 | 2 38 | (-) 2186 | -0.004902 |
| 4 1 1 1 | 1 5 3 4 | 5 38 | (-) 2189 | 0.003422 |
| 4 1 1 1 | 1 5 5 4 | 9 38 | (+) 2193 | 0.003296 |
| 4 1 1 1 | 1 5 5 4 | 9 38 | (-) 2193 | -0.007767 |
| 4 1 1 1 | 2 5 5 4 | 10 38 | (-) 2194 | -0.004131 |
| 4 1 1 1 | 1 6 1 4 | 1 39 | (+) 2205 | -0.003916 |
| 4 1 1 1 | 1 6 2 4 | 3 39 | (-) 2207 | 0.004229 |
| 4 1 1 1 | 2 6 2 4 | 4 39 | (+) 2208 | 0.003493 |
| 4 1 1 1 | 2 6 2 4 | 4 39 | (-) 2208 | -0.004857 |
| 4 1 1 1 | 2 9 3 4 | 6 42 | (-) 2270 | 0.004399 |
| 4 1 1 1 | 1 9 4 4 | 7 42 | (-) 2271 | 0.004008 |
| 4 1 1 1 | 2 10 1 4 | 2 43 | (-) 2286 | -0.004755 |
| 4 1 1 1 | 1 7 5 5 | 9 51 | (+) 2453 | -0.005183 |
| 4 1 1 1 | 1 7 5 5 | 9 51 | (-) 2453 | 0.005495 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.009949 |
| 4 1 1 1 | 1 10 2 5 | 3 54 | (-) 2507 | -0.004622 |
| 4 1 1 1 | 2 10 3 5 | 6 54 | (+) 2510 | 0.003687 |
| 4 1 1 1 | 2 10 3 5 | 6 54 | (-) 2510 | 0.004452 |
| 4 1 1 1 | 1 10 4 5 | 7 54 | (+) 2511 | 0.004157 |
| 4 1 1 1 | 1 10 4 5 | 7 54 | (-) 2511 | -0.004902 |
| 4 1 1 1 | 2 10 5 5 | 10 54 | (-) 2514 | -0.003422 |
| 4 1 1 1 | 1 11 3 5 | 5 55 | (-) 2529 | -0.003602 |
| 4 1 1 1 | 2 11 3 5 | 6 55 | (+) 2530 | -0.003916 |
| 4 1 1 1 | 2 11 4 5 | 8 55 | (-) 2532 | -0.004229 |
| 4 1 1 1 | 1 11 5 5 | 9 55 | (+) 2533 | 0.003493 |
| 4 1 1 1 | 1 11 5 5 | 9 55 | (-) 2533 | -0.004857 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.006143 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.005719 |
| 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.006796 |
| 3 1 2 1 | 3 3 1 4 | 13 36 | (+) 2157 | -0.005628 |
| 3 1 2 1 | 3 3 1 4 | 13 36 | (-) 2157 | 0.004138 |
| 3 1 2 1 | 1 5 1 4 | 11 38 | (+) 2195 | -0.009812 |
| 3 1 2 1 | 1 5 1 4 | 11 38 | (-) 2195 | 0.011435 |
| 3 1 2 1 | 4 5 1 4 | 14 38 | (-) 2198 | 0.004095 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.012340 |
| 3 1 2 1 | 3 6 1 4 | 13 39 | (-) 2217 | -0.012107 |
| 3 1 2 1 | 5 6 1 4 | 15 39 | (-) 2219 | -0.003994 |
| 3 1 2 1 | 1 7 1 5 | 11 51 | (+) 2455 | 0.004108 |
| 3 1 2 1 | 1 7 1 5 | 11 51 | (-) 2455 | -0.004423 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.005719 |
| 3 1 2 1 | 3 8 1 5 | 13 52 | (-) 2477 | 0.004138 |
| 3 1 2 1 | 4 10 1 5 | 14 54 | (+) 2518 | 0.003296 |
| 3 1 2 1 | 4 10 1 5 | 14 54 | (-) 2518 | -0.007767 |
| 3 1 2 1 | 5 10 1 5 | 15 54 | (-) 2519 | -0.004131 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.009949 |
| 2 1 3 1 | 3 4 1 4 | 18 37 | (-) 2182 | -0.004622 |
| 2 1 3 1 | 5 5 1 4 | 20 38 | (-) 2204 | -0.003602 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.010115 |
| 2 1 3 1 | 3 6 1 4 | 18 39 | (+) 2222 | 0.004826 |
| 2 1 3 1 | 3 6 1 4 | 18 39 | (-) 2222 | -0.011250 |
| 2 1 3 1 | 4 6 1 4 | 19 39 | (+) 2223 | -0.003179 |
| 2 1 3 1 | 4 6 1 4 | 19 39 | (-) 2223 | 0.003457 |
| 2 1 3 1 | 5 6 1 4 | 20 39 | (-) 2224 | -0.003561 |
| 2 1 3 1 | 2 9 1 4 | 17 42 | (-) 2281 | -0.003303 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.006143 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.005549 |
| 2 1 3 1 | 3 8 1 5 | 18 52 | (-) 2482 | 0.004423 |
| 2 1 3 1 | 1 10 1 5 | 16 54 | (+) 2520 | -0.009812 |
| 2 1 3 1 | 1 10 1 5 | 16 54 | (-) 2520 | 0.011435 |
| 2 1 3 1 | 4 10 1 5 | 19 54 | (-) 2523 | 0.004095 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.006796 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.010115 |
| 2 1 3 1 | 3 11 1 5 | 18 55 | (-) 2542 | -0.011250 |
| 2 1 3 1 | 4 11 1 5 | 19 55 | (-) 2543 | 0.003457 |
| 2 1 3 1 | 5 11 1 5 | 20 55 | (-) 2544 | -0.003561 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.012340 |
| 4 2 1 2 | 1 1 2 1 | 3 56 | (-) 2547 | -0.012107 |
| 4 2 1 2 | 1 1 3 1 | 5 56 | (-) 2549 | -0.003994 |
| 4 2 1 2 | 1 4 1 1 | 1 59 | (+) 2605 | 0.005628 |
| 4 2 1 2 | 2 4 1 1 | 2 59 | (+) 2606 | -0.004826 |
| 4 2 1 2 | 2 4 1 1 | 2 59 | (-) 2606 | -0.004755 |
| 4 2 1 2 | 1 4 4 1 | 7 59 | (-) 2611 | -0.003303 |
| 3 2 2 2 | 1 3 1 1 | 11 58 | (-) 2595 | 0.004399 |
| 3 2 2 2 | 2 3 1 1 | 12 58 | (-) 2596 | 0.004008 |
| 4 3 1 3 | 1 2 4 1 | 7 62 | (+) 2671 | 0.003179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.199404
Printed all double excitations greater than 0.003086
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 : -110.7482817561970165
Iter. 1: Coupled cluster CCSD energy : -110.7584329177632867
Iter. 2: Coupled cluster CCSD energy : -110.7617695179053499
Iter. 3: Coupled cluster CCSD energy : -110.7617505334449248
Iter. 4: Coupled cluster CCSD energy : -110.7617586257706677
Iter. 5: Coupled cluster CCSD energy : -110.7617592578111356
Iter. 6: Coupled cluster CCSD energy : -110.7617590275393695
Iter. 7: Coupled cluster CCSD energy : -110.7617591290386656
Iter. 8: Coupled cluster CCSD energy : -110.7617591201900353
CCSD energy converged to within 0.10D-07 is -110.761759120190
Final 2-norm of the CC vector function: 5.81649555D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -110.5230078900
Total RSTAR energy: -110.7482817562
Total CCSD energy: -110.7617591202
+--------------------------------------------+
! 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 0.5497419823 14.9592402966
2 0.7502848363 20.4162889464
3 0.7890128121 21.4701307772
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.212017137893781
@@ 1 2 -110.011474283927598
@@ 1 3 -109.972746308068551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0862 %
Double Excitation Contribution : 3.9138 %
||T1||/||T2|| : 4.9548
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 | | 0.977480 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.108628 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.061271 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.064461 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.064461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.196047
Printed all double excitations greater than 0.039567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0498 %
Double Excitation Contribution : 2.9502 %
||T1||/||T2|| : 5.7355
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 | | 0.505407 |
| 1 1 | 2 5 | 46 | | 0.831287 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.034625 |
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.076357 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.038794 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.038794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197028
Printed all double excitations greater than 0.034352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5083 %
Double Excitation Contribution : 3.4917 %
||T1||/||T2|| : 5.2573
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 | | 0.827111 |
| 1 1 | 2 5 | 46 | | -0.496428 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.055825 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.048101 |
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.048668 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.042603 |
| 2 1 2 1 | 3 1 1 4 | 58 34 | 1687 | -0.039816 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.042603 |
| 3 1 3 1 | 3 1 1 4 | 63 34 | 1987 | -0.039816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.196477
Printed all double excitations greater than 0.037372
--------------------------
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 0.5299163966 14.4197586667
2 0.6284219764 17.1002318465
3 0.7297955453 19.8587469768
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.231842723603918
@@ 1 2 -110.133337143763470
@@ 1 3 -110.031963574930487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0382 %
Double Excitation Contribution (+/-): 0.1550 % / 0.8068 %
||T1||/||T2|| : 10.1474
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 | | 0.991544 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.044491 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.029350 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.032558 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.032558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199036
Printed all double excitations greater than 0.019614
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6349 %
Double Excitation Contribution (+/-): 0.0600 % / 0.3051 %
||T1||/||T2|| : 16.5196
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 | | 0.989094 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.016190 |
| 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | 0.016429 |
| 1 1 1 1 | 7 2 5 5 | 51 46 | (-) 1321 | 0.012214 |
| 2 1 2 1 | 2 2 1 5 | 57 46 | (-) 1642 | -0.012701 |
| 3 1 3 1 | 2 2 1 5 | 62 46 | (-) 1937 | -0.012701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.199635
Printed all double excitations greater than 0.012085
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9735 %
Double Excitation Contribution (+/-): 0.3029 % / 0.7236 %
||T1||/||T2|| : 9.8192
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 | | 0.971189 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 39 34 | (-) 775 | 0.022270 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | 0.021001 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | 0.025928 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.026092 |
| 2 1 2 1 | 3 1 1 4 | 58 34 | (-) 1687 | -0.023249 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.026092 |
| 3 1 3 1 | 3 1 1 4 | 63 34 | (-) 1987 | -0.023249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198971
Printed all double excitations greater than 0.020263
*******************************************************************************
--------------------------
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 0.4852351031 13.2039188237
2 0.7143778926 19.4392113064
3 0.8089106654 22.0115789080
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -110.276524017051514
@@ 2 2 -110.047381227599416
@@ 2 3 -109.952848454781801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7906 %
Double Excitation Contribution : 4.2094 %
||T1||/||T2|| : 4.7703
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 | | 0.974727 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.052199 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.131677 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.066288 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | -0.047555 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | -0.045875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.195745
Printed all double excitations greater than 0.041034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1549 %
Double Excitation Contribution : 3.8451 %
||T1||/||T2|| : 5.0007
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 | | 0.965547 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.056855 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.074485 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.050867 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.058531 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.047553 |
| 1 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.044122 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | 0.055187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.196117
Printed all double excitations greater than 0.039218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1522 %
Double Excitation Contribution : 2.8478 %
||T1||/||T2|| : 5.8408
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 | | 0.974732 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.065005 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.038313 |
| 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.039988 |
| 2 1 1 1 | 1 5 4 4 | 16 38 | 1422 | -0.045642 |
| 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.034759 |
| 1 1 2 1 | 7 6 1 4 | 32 39 | 1476 | 0.041541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197132
Printed all double excitations greater than 0.033751
*******************************************************************************
--------------------------
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 0.4147263392 11.2852777566
2 0.6927509688 18.8507127729
3 0.7461346367 20.3033562715
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -110.347032781038337
@@ 2 2 -110.069008151423816
@@ 2 3 -110.015624483493511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3832 %
Double Excitation Contribution (+/-): 0.0801 % / 0.5367 %
||T1||/||T2|| : 12.6935
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 | | 0.978964 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.038090 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.022532 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.021209 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.022898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.015707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7874 %
Double Excitation Contribution (+/-): 0.3033 % / 0.9093 %
||T1||/||T2|| : 9.0258
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 | | 0.965807 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.030021 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.024293 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.023129 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.022060 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.029168 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.023627 |
| 1 1 2 1 | 1 5 1 3 | 26 27 | (-) 1014 | -0.022606 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | -0.025945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.198784
Printed all double excitations greater than 0.022024
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3140 %
Double Excitation Contribution (+/-): 0.1165 % / 0.5695 %
||T1||/||T2|| : 12.0322
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 | | 0.965115 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.024805 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.022187 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.023837 |
| 2 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.016735 |
| 2 1 1 1 | 5 7 1 4 | 5 40 | (-) 1487 | 0.017243 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.019289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.199313
Printed all double excitations greater than 0.016565
*******************************************************************************
--------------------------
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 0.4852351031 13.2039188237
2 0.7143778926 19.4392113064
3 0.8089106654 22.0115789080
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -110.276524017051514
@@ 3 2 -110.047381227599416
@@ 3 3 -109.952848454781815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7906 %
Double Excitation Contribution : 4.2094 %
||T1||/||T2|| : 4.7703
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 | | 0.974727 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.052199 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.131677 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.066288 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | -0.045875 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | -0.047555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.195745
Printed all double excitations greater than 0.041034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1549 %
Double Excitation Contribution : 3.8451 %
||T1||/||T2|| : 5.0007
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 | | 0.965547 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.056855 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.058531 |
| 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.047553 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.074485 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.050867 |
| 4 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.044122 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | 0.055187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.196117
Printed all double excitations greater than 0.039218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1522 %
Double Excitation Contribution : 2.8478 %
||T1||/||T2|| : 5.8408
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 | | 0.974732 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.065005 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.038313 |
| 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.039988 |
| 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.034759 |
| 3 1 1 1 | 1 5 5 4 | 21 38 | 1427 | -0.045642 |
| 1 1 3 1 | 5 6 1 4 | 32 39 | 1476 | 0.041541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197132
Printed all double excitations greater than 0.033751
*******************************************************************************
--------------------------
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 0.4147263392 11.2852777566
2 0.6927509688 18.8507127729
3 0.7461346367 20.3033562715
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -110.347032781038337
@@ 3 2 -110.069008151423816
@@ 3 3 -110.015624483493511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3832 %
Double Excitation Contribution (+/-): 0.0801 % / 0.5367 %
||T1||/||T2|| : 12.6935
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 | | 0.978964 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.038090 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.022532 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.022898 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.021209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.015707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7874 %
Double Excitation Contribution (+/-): 0.3033 % / 0.9093 %
||T1||/||T2|| : 9.0258
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 | | 0.965807 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.030021 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.029168 |
| 3 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.023627 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.024293 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.023129 |
| 4 1 2 1 | 1 5 1 3 | 26 27 | (-) 1014 | -0.022606 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | -0.025945 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.022060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.198784
Printed all double excitations greater than 0.022024
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3140 %
Double Excitation Contribution (+/-): 0.1165 % / 0.5695 %
||T1||/||T2|| : 12.0322
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 | | 0.965115 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.024805 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.022187 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.023837 |
| 3 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.016735 |
| 3 1 1 1 | 5 7 2 4 | 10 40 | (-) 1492 | 0.017243 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.019289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.199313
Printed all double excitations greater than 0.016565
*******************************************************************************
--------------------------
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 0.9177087576 24.9721255949
2 0.9233685968 25.1261376558
3 1.1481589885 31.2429953713
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -109.844050362627470
@@ 4 2 -109.838390523356551
@@ 4 3 -109.613600131650742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0547 %
Double Excitation Contribution : 6.9453 %
||T1||/||T2|| : 3.6604
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 | | 0.671547 |
| 3 2 | 1 1 | 11 | | 0.671547 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.159576 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.062532 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.062532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192930
Printed all double excitations greater than 0.052708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4617 %
Double Excitation Contribution : 3.5383 %
||T1||/||T2|| : 5.2213
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 | | -0.682066 |
| 3 2 | 1 1 | 11 | | 0.682066 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.051497 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.051497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.196430
Printed all double excitations greater than 0.037621
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.4005 %
Double Excitation Contribution : 90.5995 %
||T1||/||T2|| : 0.3221
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 | | 0.129657 |
| 3 2 | 1 1 | 11 | | 0.129657 |
| 4 1 | 1 5 | 9 | | 0.239990 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.861701 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.212258 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.212258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.061320
Printed all double excitations greater than 0.190368
*******************************************************************************
--------------------------
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 0.9004131830 24.5014890697
2 0.9148370610 24.8939827571
3 1.1278767997 30.6910889395
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -109.861345937213287
@@ 4 2 -109.846922059161955
@@ 4 3 -109.633882320440264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0032 %
Double Excitation Contribution (+/-): 0.2194 % / 0.7775 %
||T1||/||T2|| : 9.9658
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 | | 0.683222 |
| 3 2 | 1 1 | 11 | | 0.683222 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.025528 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.025528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.199001
Printed all double excitations greater than 0.019968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6659 %
Double Excitation Contribution (+/-): 0.2538 % / 2.0803 %
||T1||/||T2|| : 6.4687
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 | | 0.684898 |
| 3 2 | 1 1 | 11 | | -0.684898 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.094884 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.034309 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.034309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.197652
Printed all double excitations greater than 0.030555
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.6911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.4216 %
Double Excitation Contribution (+/-): 0.6564 % / 84.9220 %
||T1||/||T2|| : 0.4105
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 | | 0.262038 |
| 3 2 | 1 1 | 11 | | -0.262038 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.844313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9221
Printed all single excitations greater than 0.075952
Printed all double excitations greater than 0.185017
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 : -110.7617591201900353
Iter. 1: Coupled cluster CC3 energy : -110.7654109249732528
Iter. 2: Coupled cluster CC3 energy : -110.7655291079662163
Iter. 3: Coupled cluster CC3 energy : -110.7656110072193059
Iter. 4: Coupled cluster CC3 energy : -110.7656164788183872
Iter. 5: Coupled cluster CC3 energy : -110.7656153640572398
Iter. 6: Coupled cluster CC3 energy : -110.7656153956336311
Iter. 7: Coupled cluster CC3 energy : -110.7656154126734549
Iter. 8: Coupled cluster CC3 energy : -110.7656154125960200
CC3 energy converged to within 0.10D-07 is -110.765615412596
Final 2-norm of the CC vector function: 1.87012222D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -110.5230078900
Total RSTAR energy: -110.7617591202
Total CC3 energy: -110.7656154126
+--------------------------------------------+
! 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= 0.789013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5503304624 14.9752536554
2 0.7496531992 20.3991012264
3 0.7898405903 21.4926557665
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.215284950174635
@@ 1 2 -110.015962213443359
@@ 1 3 -109.975774822323729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5430 %
Double Excitation Contribution : 4.4570 %
||T1||/||T2|| : 4.6300
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 | | 0.974705 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.045070 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.115742 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.063471 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.069160 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.069160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.195492
Printed all double excitations greater than 0.042223
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6731 %
Double Excitation Contribution : 3.3269 %
||T1||/||T2|| : 5.3906
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 | | 0.475728 |
| 1 1 | 2 5 | 46 | | 0.846762 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.037907 |
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.079399 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.045175 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.045175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.196645
Printed all double excitations greater than 0.036480
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7449 %
Double Excitation Contribution : 4.2551 %
||T1||/||T2|| : 4.7436
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 | | 0.832446 |
| 1 1 | 2 5 | 46 | | -0.478868 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.065780 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.057618 |
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.048201 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.050982 |
| 2 1 2 1 | 3 1 1 4 | 58 34 | 1687 | -0.043239 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.050982 |
| 3 1 3 1 | 3 1 1 4 | 63 34 | 1987 | -0.043239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.195699
Printed all double excitations greater than 0.041256
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= 0.789841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.550331 14.975258
2 0.749653 20.399102
3 0.789842 21.492684
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -109.975773770636593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5430 %
Double Excitation Contribution : 4.4570 %
||T1||/||T2|| : 4.6300
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 | | 0.974705 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.045070 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.115742 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.063471 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.069160 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.069160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.195492
Printed all double excitations greater than 0.042223
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6731 %
Double Excitation Contribution : 3.3269 %
||T1||/||T2|| : 5.3906
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 | | 0.475715 |
| 1 1 | 2 5 | 46 | | 0.846770 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.037906 |
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.079399 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.045175 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.045175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.196645
Printed all double excitations greater than 0.036479
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7449 %
Double Excitation Contribution : 4.2551 %
||T1||/||T2|| : 4.7435
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 | | 0.832451 |
| 1 1 | 2 5 | 46 | | -0.478858 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.065781 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.057618 |
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.048200 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.050983 |
| 2 1 2 1 | 3 1 1 4 | 58 34 | 1687 | -0.043239 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.050983 |
| 3 1 3 1 | 3 1 1 4 | 63 34 | 1987 | -0.043239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.195699
Printed all double excitations greater than 0.041256
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= 0.749653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.550336 14.975403
2 0.749667 20.399484
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -110.015948140855954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5489 %
Double Excitation Contribution : 4.4511 %
||T1||/||T2|| : 4.6332
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 | | 0.974735 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.044993 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.115656 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.063456 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.069112 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.069112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.195498
Printed all double excitations greater than 0.042195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6772 %
Double Excitation Contribution : 3.3228 %
||T1||/||T2|| : 5.3940
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 | | 0.475795 |
| 1 1 | 2 5 | 46 | | 0.846749 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.037842 |
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.079381 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.045134 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.045134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.196649
Printed all double excitations greater than 0.036457
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.550336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.550356 14.975947
Converged root to diff. -0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -110.215259459104260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5792 %
Double Excitation Contribution : 4.4208 %
||T1||/||T2|| : 4.6498
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 | | 0.974893 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.044589 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.115219 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.063360 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.068873 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.068873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.195529
Printed all double excitations greater than 0.042051
--------------------------
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= 0.729796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5307779112 14.4432016706
2 0.6290831671 17.1182237588
3 0.7319173036 19.9164829591
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.234837501440481
@@ 1 2 -110.136532245538746
@@ 1 3 -110.033698108963279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9169 %
Double Excitation Contribution (+/-): 0.1744 % / 0.9087 %
||T1||/||T2|| : 9.5566
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 | | 0.990863 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.047101 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.031040 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.034789 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.034789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198914
Printed all double excitations greater than 0.020814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5983 %
Double Excitation Contribution (+/-): 0.0668 % / 0.3349 %
||T1||/||T2|| : 15.7464
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 | | 0.988937 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.017354 |
| 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | 0.016899 |
| 2 1 2 1 | 2 2 1 5 | 57 46 | (-) 1642 | -0.013313 |
| 3 1 3 1 | 2 2 1 5 | 62 46 | (-) 1937 | -0.013313 |
| 1 2 2 1 | 2 2 1 5 | 27 22 | (-) 2518 | 0.012757 |
| 1 3 3 1 | 2 2 1 5 | 29 22 | (-) 3314 | 0.012757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.199598
Printed all double excitations greater than 0.012676
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7559 %
Double Excitation Contribution (+/-): 0.3736 % / 0.8705 %
||T1||/||T2|| : 8.9095
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 | | 0.969617 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 39 34 | (-) 775 | 0.023108 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | 0.024663 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | 0.030238 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.023564 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.030226 |
| 2 1 2 1 | 3 1 1 4 | 58 34 | (-) 1687 | -0.024731 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.023564 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.030226 |
| 3 1 3 1 | 3 1 1 4 | 63 34 | (-) 1987 | -0.024731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198752
Printed all double excitations greater than 0.022308
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= 0.731917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.530779 14.443235
2 0.629084 17.118234
3 0.731922 19.916605
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -110.033693616755542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9169 %
Double Excitation Contribution (+/-): 0.1744 % / 0.9087 %
||T1||/||T2|| : 9.5566
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 | | 0.990863 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.047101 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.031040 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.034789 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.034789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198914
Printed all double excitations greater than 0.020814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5983 %
Double Excitation Contribution (+/-): 0.0668 % / 0.3349 %
||T1||/||T2|| : 15.7464
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 | | 0.988937 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.017354 |
| 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | 0.016899 |
| 2 1 2 1 | 2 2 1 5 | 57 46 | (-) 1642 | -0.013313 |
| 3 1 3 1 | 2 2 1 5 | 62 46 | (-) 1937 | -0.013313 |
| 1 2 2 1 | 2 2 1 5 | 27 22 | (-) 2518 | 0.012757 |
| 1 3 3 1 | 2 2 1 5 | 29 22 | (-) 3314 | 0.012757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.199598
Printed all double excitations greater than 0.012676
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7559 %
Double Excitation Contribution (+/-): 0.3736 % / 0.8705 %
||T1||/||T2|| : 8.9095
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 | | 0.969617 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 39 34 | (-) 775 | 0.023108 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | 0.024663 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | 0.030238 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.023564 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.030226 |
| 2 1 2 1 | 3 1 1 4 | 58 34 | (-) 1687 | -0.024731 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.023564 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.030226 |
| 3 1 3 1 | 3 1 1 4 | 63 34 | (-) 1987 | -0.024731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198752
Printed all double excitations greater than 0.022308
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= 0.629084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.530781 14.443290
2 0.629082 17.118199
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -110.136533160239068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9198 %
Double Excitation Contribution (+/-): 0.1739 % / 0.9063 %
||T1||/||T2|| : 9.5694
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 | | 0.990881 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.047033 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.030996 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.034738 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.034738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198917
Printed all double excitations greater than 0.020787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5991 %
Double Excitation Contribution (+/-): 0.0666 % / 0.3344 %
||T1||/||T2|| : 15.7614
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 | | 0.988941 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.017325 |
| 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | 0.016890 |
| 2 1 2 1 | 2 2 1 5 | 57 46 | (-) 1642 | -0.013302 |
| 3 1 3 1 | 2 2 1 5 | 62 46 | (-) 1937 | -0.013302 |
| 1 2 2 1 | 2 2 1 5 | 27 22 | (-) 2518 | 0.012746 |
| 1 3 3 1 | 2 2 1 5 | 29 22 | (-) 3314 | 0.012746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.199599
Printed all double excitations greater than 0.012664
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.530781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.530791 14.443568
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -110.234824041718454
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9230 %
Double Excitation Contribution (+/-): 0.1734 % / 0.9036 %
||T1||/||T2|| : 9.5838
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 | | 0.990898 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.046950 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.030951 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.034682 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.034682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198920
Printed all double excitations greater than 0.020756
*******************************************************************************
--------------------------
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= 0.808911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4854051293 13.2085454696
2 0.7156501741 19.4738318467
3 0.8076645506 21.9776703983
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -110.280210283340807
@@ 2 2 -110.049965238519235
@@ 2 3 -109.957950862025356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3475 %
Double Excitation Contribution : 4.6525 %
||T1||/||T2|| : 4.5270
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 | | 0.972494 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.059173 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.137753 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.068180 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | -0.050793 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | -0.049172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.195292
Printed all double excitations greater than 0.043139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2371 %
Double Excitation Contribution : 4.7629 %
||T1||/||T2|| : 4.4716
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 | | 0.960794 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.067254 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.086326 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.054551 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.069151 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.051266 |
| 1 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.045923 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | 0.065314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195179
Printed all double excitations greater than 0.043648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7817 %
Double Excitation Contribution : 3.2183 %
||T1||/||T2|| : 5.4838
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 | | 0.973079 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.072049 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.041527 |
| 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.041192 |
| 2 1 1 1 | 1 5 4 4 | 16 38 | 1422 | -0.047764 |
| 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.037694 |
| 1 1 2 1 | 7 6 1 4 | 32 39 | 1476 | 0.044245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196755
Printed all double excitations greater than 0.035879
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= 0.807665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.485405 13.208548
2 0.715649 19.473795
3 0.807665 21.977694
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -109.957949982702857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3475 %
Double Excitation Contribution : 4.6525 %
||T1||/||T2|| : 4.5270
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 | | 0.972494 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.059173 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.137753 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.068180 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | -0.050793 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | -0.049172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.195292
Printed all double excitations greater than 0.043139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2371 %
Double Excitation Contribution : 4.7629 %
||T1||/||T2|| : 4.4716
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 | | 0.960794 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.067254 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.086326 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.054551 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.069151 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.051266 |
| 1 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.045923 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | 0.065314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195179
Printed all double excitations greater than 0.043648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7817 %
Double Excitation Contribution : 3.2183 %
||T1||/||T2|| : 5.4838
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 | | 0.973079 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.072049 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.041527 |
| 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.041192 |
| 2 1 1 1 | 1 5 4 4 | 16 38 | 1422 | -0.047764 |
| 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.037694 |
| 1 1 2 1 | 7 6 1 4 | 32 39 | 1476 | 0.044245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196755
Printed all double excitations greater than 0.035879
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= 0.715649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.485418 13.208907
2 0.715613 19.472822
Converged root to diff. 0.000036 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -110.050002338594695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3596 %
Double Excitation Contribution : 4.6404 %
||T1||/||T2|| : 4.5332
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 | | 0.972558 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.058953 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.137583 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.068142 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | -0.050710 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | -0.049087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.195304
Printed all double excitations greater than 0.043083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2648 %
Double Excitation Contribution : 4.7352 %
||T1||/||T2|| : 4.4854
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 | | 0.960939 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.066917 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.085979 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.054472 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.068824 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.051185 |
| 1 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.045893 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | 0.064989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195207
Printed all double excitations greater than 0.043521
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.485418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.485452 13.209823
Converged root to diff. -0.000034 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -110.280163352333574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3867 %
Double Excitation Contribution : 4.6133 %
||T1||/||T2|| : 4.5471
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 | | 0.972698 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.058465 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.137200 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.068054 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | -0.050523 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | -0.048896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.195332
Printed all double excitations greater than 0.042957
*******************************************************************************
--------------------------
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= 0.746135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4153912276 11.3033702921
2 0.6940863771 18.8870510833
3 0.7449510398 20.2711489627
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -110.350224184979709
@@ 2 2 -110.071529035452897
@@ 2 3 -110.020664372754979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3258 %
Double Excitation Contribution (+/-): 0.0877 % / 0.5865 %
||T1||/||T2|| : 12.1374
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 | | 0.978578 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.039611 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.023228 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.022403 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.024312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.016422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5075 %
Double Excitation Contribution (+/-): 0.3760 % / 1.1165 %
||T1||/||T2|| : 8.1240
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 | | 0.963958 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.035406 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.028632 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.024787 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.026428 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.034336 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.025463 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | -0.030581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.198502
Printed all double excitations greater than 0.024434
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2343 %
Double Excitation Contribution (+/-): 0.1315 % / 0.6342 %
||T1||/||T2|| : 11.3844
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 | | 0.964232 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.027094 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.022828 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.024637 |
| 2 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.017954 |
| 2 1 1 1 | 5 7 1 4 | 5 40 | (-) 1487 | 0.017755 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.020711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.199233
Printed all double excitations greater than 0.017500
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= 0.744951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415391 11.303363
2 0.694084 18.886978
3 0.744951 20.271161
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -110.020663924948508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3258 %
Double Excitation Contribution (+/-): 0.0877 % / 0.5865 %
||T1||/||T2|| : 12.1374
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 | | 0.978578 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.039611 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.023228 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.022403 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.024312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.016422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5075 %
Double Excitation Contribution (+/-): 0.3760 % / 1.1165 %
||T1||/||T2|| : 8.1241
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 | | 0.963958 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.035406 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.028632 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.024787 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.026428 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.034336 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.025463 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | -0.030581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.198502
Printed all double excitations greater than 0.024434
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2343 %
Double Excitation Contribution (+/-): 0.1315 % / 0.6342 %
||T1||/||T2|| : 11.3844
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 | | 0.964232 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.027094 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.022828 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.024637 |
| 2 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.017954 |
| 2 1 1 1 | 5 7 1 4 | 5 40 | (-) 1487 | 0.017755 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.020711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.199233
Printed all double excitations greater than 0.017500
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= 0.694084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415396 11.303490
2 0.694064 18.886442
Converged root to diff. 0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -110.071551409295196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3265 %
Double Excitation Contribution (+/-): 0.0876 % / 0.5859 %
||T1||/||T2|| : 12.1440
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 | | 0.978584 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.039591 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.023222 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.022386 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.024295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.016413
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5117 %
Double Excitation Contribution (+/-): 0.3749 % / 1.1135 %
||T1||/||T2|| : 8.1356
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 | | 0.963993 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.035318 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.028562 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.024764 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.026357 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.034256 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.025439 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | -0.030527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198506
Printed all double excitations greater than 0.024400
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.415396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415422 11.304200
Converged root to diff. -0.000026 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -110.350193686072458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3306 %
Double Excitation Contribution (+/-): 0.0871 % / 0.5824 %
||T1||/||T2|| : 12.1810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.978618 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.039466 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.023182 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.022303 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.024202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.016364
*******************************************************************************
--------------------------
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= 0.808911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4854051293 13.2085454696
2 0.7156501741 19.4738318467
3 0.8076645506 21.9776703983
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -110.280210283340807
@@ 3 2 -110.049965238519235
@@ 3 3 -109.957950862025356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3475 %
Double Excitation Contribution : 4.6525 %
||T1||/||T2|| : 4.5270
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 | | 0.972494 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.059173 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.137753 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.068180 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | -0.049172 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | -0.050793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.195292
Printed all double excitations greater than 0.043139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2371 %
Double Excitation Contribution : 4.7629 %
||T1||/||T2|| : 4.4716
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 | | 0.960794 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.067254 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.069151 |
| 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.051266 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.086326 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.054551 |
| 4 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.045923 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | 0.065314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195179
Printed all double excitations greater than 0.043648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7817 %
Double Excitation Contribution : 3.2183 %
||T1||/||T2|| : 5.4838
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 | | 0.973079 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.072049 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.041527 |
| 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.041192 |
| 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.037694 |
| 3 1 1 1 | 1 5 5 4 | 21 38 | 1427 | -0.047764 |
| 1 1 3 1 | 5 6 1 4 | 32 39 | 1476 | 0.044245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196755
Printed all double excitations greater than 0.035879
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= 0.807665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.485405 13.208548
2 0.715649 19.473795
3 0.807665 21.977694
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -109.957949982702857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3475 %
Double Excitation Contribution : 4.6525 %
||T1||/||T2|| : 4.5270
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 | | 0.972494 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.059173 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.137753 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.068180 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | -0.049172 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | -0.050793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.195292
Printed all double excitations greater than 0.043139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2371 %
Double Excitation Contribution : 4.7629 %
||T1||/||T2|| : 4.4716
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 | | 0.960794 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.067254 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.069151 |
| 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.051266 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.086326 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.054551 |
| 4 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.045923 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | 0.065314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195179
Printed all double excitations greater than 0.043648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7817 %
Double Excitation Contribution : 3.2183 %
||T1||/||T2|| : 5.4838
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 | | 0.973079 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.072049 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.041527 |
| 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.041192 |
| 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.037694 |
| 3 1 1 1 | 1 5 5 4 | 21 38 | 1427 | -0.047764 |
| 1 1 3 1 | 5 6 1 4 | 32 39 | 1476 | 0.044245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196755
Printed all double excitations greater than 0.035879
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= 0.715649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.485418 13.208907
2 0.715613 19.472822
Converged root to diff. 0.000036 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -110.050002338594695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3596 %
Double Excitation Contribution : 4.6404 %
||T1||/||T2|| : 4.5332
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 | | 0.972558 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.058953 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.137583 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.068142 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | -0.049087 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | -0.050710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.195304
Printed all double excitations greater than 0.043083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2648 %
Double Excitation Contribution : 4.7352 %
||T1||/||T2|| : 4.4854
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 | | 0.960939 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.066917 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.068824 |
| 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.051185 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.085979 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.054472 |
| 4 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.045893 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | 0.064989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195207
Printed all double excitations greater than 0.043521
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.485418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.485452 13.209823
Converged root to diff. -0.000034 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -110.280163352333574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3867 %
Double Excitation Contribution : 4.6133 %
||T1||/||T2|| : 4.5471
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 | | 0.972698 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.058465 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.137200 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.068054 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | -0.048896 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | -0.050523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.195332
Printed all double excitations greater than 0.042957
*******************************************************************************
--------------------------
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= 0.746135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4153912276 11.3033702921
2 0.6940863771 18.8870510833
3 0.7449510398 20.2711489627
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -110.350224184979695
@@ 3 2 -110.071529035452897
@@ 3 3 -110.020664372754979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3258 %
Double Excitation Contribution (+/-): 0.0877 % / 0.5865 %
||T1||/||T2|| : 12.1374
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 | | 0.978578 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.039611 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.023228 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.024312 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.022403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.016422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5075 %
Double Excitation Contribution (+/-): 0.3760 % / 1.1165 %
||T1||/||T2|| : 8.1240
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 | | 0.963958 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.035406 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.034336 |
| 3 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.025463 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.028632 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.024787 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | -0.030581 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.026428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.198502
Printed all double excitations greater than 0.024434
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2343 %
Double Excitation Contribution (+/-): 0.1315 % / 0.6342 %
||T1||/||T2|| : 11.3844
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 | | 0.964232 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.027094 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.022828 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.024637 |
| 3 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.017954 |
| 3 1 1 1 | 5 7 2 4 | 10 40 | (-) 1492 | 0.017755 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.020711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.199233
Printed all double excitations greater than 0.017500
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= 0.744951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415391 11.303363
2 0.694084 18.886978
3 0.744951 20.271161
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -110.020663924948508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3258 %
Double Excitation Contribution (+/-): 0.0877 % / 0.5865 %
||T1||/||T2|| : 12.1374
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 | | 0.978578 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.039611 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.023228 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.024312 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.022403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.016422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5075 %
Double Excitation Contribution (+/-): 0.3760 % / 1.1165 %
||T1||/||T2|| : 8.1241
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 | | 0.963958 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.035406 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.034336 |
| 3 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.025463 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.028632 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.024787 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | -0.030581 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.026428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.198502
Printed all double excitations greater than 0.024434
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2343 %
Double Excitation Contribution (+/-): 0.1315 % / 0.6342 %
||T1||/||T2|| : 11.3844
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 | | 0.964232 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.027094 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.022828 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.024637 |
| 3 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.017954 |
| 3 1 1 1 | 5 7 2 4 | 10 40 | (-) 1492 | 0.017755 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.020711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.199233
Printed all double excitations greater than 0.017500
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= 0.694084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415396 11.303490
2 0.694064 18.886442
Converged root to diff. 0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -110.071551409295196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3265 %
Double Excitation Contribution (+/-): 0.0876 % / 0.5859 %
||T1||/||T2|| : 12.1440
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 | | 0.978584 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.039591 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.023222 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.024295 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.022386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.016413
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5117 %
Double Excitation Contribution (+/-): 0.3749 % / 1.1135 %
||T1||/||T2|| : 8.1356
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 | | 0.963993 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.035318 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.034256 |
| 3 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.025439 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.028562 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.024764 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | -0.030527 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.026357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198506
Printed all double excitations greater than 0.024400
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.415396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415422 11.304200
Converged root to diff. -0.000026 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -110.350193686072458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3306 %
Double Excitation Contribution (+/-): 0.0871 % / 0.5824 %
||T1||/||T2|| : 12.1810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.978618 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.039466 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.023182 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.024202 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.022303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.016364
*******************************************************************************
--------------------------
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= 1.148159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9145522841 24.8862335837
2 0.9236416791 25.1335686031
3 1.0810398735 29.4165913450
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -109.851063128460225
@@ 4 2 -109.841973733467597
@@ 4 3 -109.684575539061811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.8862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0727 %
Double Excitation Contribution : 10.9273 %
||T1||/||T2|| : 2.8551
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 | | 0.656656 |
| 3 2 | 1 1 | 11 | | 0.656656 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.230735 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.078080 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.078080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.188757
Printed all double excitations greater than 0.066113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7208 %
Double Excitation Contribution : 4.2792 %
||T1||/||T2|| : 4.7296
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 | | -0.679429 |
| 3 2 | 1 1 | 11 | | 0.679429 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.041863 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.041863 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.059489 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.059489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.195674
Printed all double excitations greater than 0.041372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6592 %
Double Excitation Contribution : 90.3408 %
||T1||/||T2|| : 0.3270
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 | | 0.180567 |
| 3 2 | 1 1 | 11 | | 0.180567 |
| 4 1 | 1 5 | 9 | | 0.173149 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.869127 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.190790 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.190790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.062159
Printed all double excitations greater than 0.190096
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= 1.081040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.914660 24.889167
2 0.923631 25.133284
3 1.082431 29.454453
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= 1.082431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.914659 24.889125
2 0.923632 25.133307
3 1.082403 29.453688
Converged root to diff. 0.000028 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -109.683212256305083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.8891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1991 %
Double Excitation Contribution : 10.8009 %
||T1||/||T2|| : 2.8738
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 | | 0.657133 |
| 3 2 | 1 1 | 11 | | 0.657133 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.228625 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.077700 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.077700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.188891
Printed all double excitations greater than 0.065729
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7371 %
Double Excitation Contribution : 4.2629 %
||T1||/||T2|| : 4.7390
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 | | -0.679494 |
| 3 2 | 1 1 | 11 | | 0.679494 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.041789 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.041789 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.059307 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.059307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.195691
Printed all double excitations greater than 0.041293
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.5848 %
Double Excitation Contribution : 90.4152 %
||T1||/||T2|| : 0.3256
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 | | 0.178992 |
| 3 2 | 1 1 | 11 | | 0.178992 |
| 4 1 | 1 5 | 9 | | 0.174318 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.869096 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.191660 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.191660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.061919
Printed all double excitations greater than 0.190174
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= 0.923632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.914887 24.895332
2 0.923618 25.132927
Converged root to diff. 0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -109.841997297421017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.8953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4718 %
Double Excitation Contribution : 10.5282 %
||T1||/||T2|| : 2.9152
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 | | 0.658156 |
| 3 2 | 1 1 | 11 | | 0.658156 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.224004 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.076852 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.076852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.189179
Printed all double excitations greater than 0.064894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7755 %
Double Excitation Contribution : 4.2245 %
||T1||/||T2|| : 4.7615
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 | | -0.679627 |
| 3 2 | 1 1 | 11 | | 0.679627 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.041516 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.041516 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.058882 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.058882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.195730
Printed all double excitations greater than 0.041107
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.914887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.914899 24.895667
Converged root to diff. -0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -109.850716474530259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.8957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4847 %
Double Excitation Contribution : 10.5153 %
||T1||/||T2|| : 2.9172
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 | | 0.658207 |
| 3 2 | 1 1 | 11 | | 0.658207 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.223794 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.076817 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.076817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.189193
Printed all double excitations greater than 0.064854
*******************************************************************************
--------------------------
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= 1.127877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9012950291 24.5254853240
2 0.9103014533 24.7705625924
3 1.0585227780 28.8038700077
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -109.864320383474436
@@ 4 2 -109.855313959304866
@@ 4 3 -109.707092634576398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7931 %
Double Excitation Contribution (+/-): 0.2712 % / 0.9357 %
||T1||/||T2|| : 9.0475
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 | | 0.682533 |
| 3 2 | 1 1 | 11 | | 0.682533 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.029392 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.029392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.198789
Printed all double excitations greater than 0.021972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9084 %
Double Excitation Contribution (+/-): 0.3211 % / 3.7705 %
||T1||/||T2|| : 4.8415
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 | | 0.678585 |
| 3 2 | 1 1 | 11 | | -0.678585 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.146892 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.044801 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.044801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.195866
Printed all double excitations greater than 0.040455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.7966 %
Double Excitation Contribution (+/-): 0.7698 % / 71.4336 %
||T1||/||T2|| : 0.6205
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 | | 0.364259 |
| 3 2 | 1 1 | 11 | | -0.364259 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.774442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9301
Printed all single excitations greater than 0.105445
Printed all double excitations greater than 0.169945
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= 1.058523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.901272 24.524860
2 0.910463 24.774970
3 1.059971 28.843283
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= 1.059971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.901274 24.524922
2 0.910462 24.774937
3 1.059942 28.842485
Converged root to diff. 0.000029 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -109.705673577942633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7981 %
Double Excitation Contribution (+/-): 0.2699 % / 0.9320 %
||T1||/||T2|| : 9.0663
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 | | 0.682557 |
| 3 2 | 1 1 | 11 | | 0.682557 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.029305 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.029305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.198794
Printed all double excitations greater than 0.021927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9705 %
Double Excitation Contribution (+/-): 0.3193 % / 3.7101 %
||T1||/||T2|| : 4.8803
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 | | 0.678809 |
| 3 2 | 1 1 | 11 | | -0.678809 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.145245 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.044528 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.044528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.195929
Printed all double excitations greater than 0.040147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.3605 %
Double Excitation Contribution (+/-): 0.7701 % / 71.8694 %
||T1||/||T2|| : 0.6137
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 | | 0.361390 |
| 3 2 | 1 1 | 11 | | -0.361390 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.776631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9297
Printed all single excitations greater than 0.104615
Printed all double excitations greater than 0.170458
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= 0.910462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.901236 24.523877
2 0.910772 24.783379
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= 0.910772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.901236 24.523889
2 0.910773 24.783385
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 -109.854842743024747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8084 %
Double Excitation Contribution (+/-): 0.2673 % / 0.9243 %
||T1||/||T2|| : 9.1062
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 | | 0.682590 |
| 3 2 | 1 1 | 11 | | 0.682590 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.029112 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.029112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.198805
Printed all double excitations greater than 0.021832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0929 %
Double Excitation Contribution (+/-): 0.3158 % / 3.5913 %
||T1||/||T2|| : 4.9593
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 | | 0.679237 |
| 3 2 | 1 1 | 11 | | -0.679237 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.141937 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.043969 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.043969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.196054
Printed all double excitations greater than 0.039533
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.901236
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.901223 24.523518
Converged root to diff. 0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -109.864392667852499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8084 %
Double Excitation Contribution (+/-): 0.2673 % / 0.9243 %
||T1||/||T2|| : 9.1062
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 | | 0.682590 |
| 3 2 | 1 1 | 11 | | 0.682590 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.029112 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.029112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.198805
Printed all double excitations greater than 0.021832
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -110.5230078900
Total MP2 energy: -110.7474221058
Total CC2 energy: -110.7482817562
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5543056 | 15.08342 | 121656.026 | 97.53 |
| ^1A1 | 2 | 0.7542184 | 20.52333 | 165531.795 | 98.13 |
| ^1A1 | 3 | 0.7907920 | 21.51855 | 173558.787 | 97.38 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5329762 | 14.50302 | 116974.758 | 99.35 |
| ^3A1 | 2 | 0.6272871 | 17.06935 | 137673.598 | 99.79 |
| ^3A1 | 3 | 0.7309025 | 19.88887 | 160414.554 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4914592 | 13.37329 | 107862.834 | 97.60 |
| ^1B1 | 2 | 0.7125087 | 19.38835 | 156377.577 | 96.70 |
| ^1B1 | 3 | 0.8119167 | 22.09338 | 178195.112 | 98.51 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4156377 | 11.31008 | 91221.932 | 99.62 |
| ^3B1 | 2 | 0.6915788 | 18.81882 | 151783.996 | 98.90 |
| ^3B1 | 3 | 0.7487534 | 20.37462 | 164332.384 | 99.63 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4914592 | 13.37329 | 107862.834 | 97.60 |
| ^1B2 | 2 | 0.7125087 | 19.38835 | 156377.577 | 96.70 |
| ^1B2 | 3 | 0.8119167 | 22.09338 | 178195.112 | 98.51 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4156377 | 11.31008 | 91221.932 | 99.62 |
| ^3B2 | 2 | 0.6915788 | 18.81882 | 151783.996 | 98.90 |
| ^3B2 | 3 | 0.7487534 | 20.37462 | 164332.384 | 99.63 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.9268569 | 25.22106 | 203421.571 | 97.49 |
| ^1A2 | 2 | 0.9269311 | 25.22308 | 203437.858 | 97.12 |
| ^1A2 | 3 | 1.2256450 | 33.35150 | 268997.986 | 97.84 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.9035916 | 24.58798 | 198315.433 | 99.22 |
| ^3A2 | 2 | 0.9260301 | 25.19856 | 203240.113 | 99.05 |
| ^3A2 | 3 | 1.1929838 | 32.46274 | 261829.688 | 99.40 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -110.1939761129
2 ^1A1 -109.9940633975
3 ^1A1 -109.9574897298
1 ^3A1 -110.2153055396
2 ^3A1 -110.1209946834
3 ^3A1 -110.0173792615
1 ^1B1 -110.2568225201
2 ^1B1 -110.0357730839
3 ^1B1 -109.9363650787
1 ^3B1 -110.3326440464
2 ^3B1 -110.0567029776
3 ^3B1 -109.9995283137
1 ^1B2 -110.2568225201
2 ^1B2 -110.0357730839
3 ^1B2 -109.9363650787
1 ^3B2 -110.3326440464
2 ^3B2 -110.0567029776
3 ^3B2 -109.9995283137
1 ^1A2 -109.8214248736
2 ^1A2 -109.8213506628
3 ^1A2 -109.5226367372
1 ^3A2 -109.8446901494
2 ^3A2 -109.8222516548
3 ^3A2 -109.5552979076
Total SCF energy: -110.5230078900
Total RSTAR energy: -110.7482817562
Total CCSD energy: -110.7617591202
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5497420 | 14.95924 | 120654.418 | 96.09 |
| ^1A1 | 2 | 0.7502848 | 20.41629 | 164668.486 | 97.05 |
| ^1A1 | 3 | 0.7890128 | 21.47013 | 173168.294 | 96.51 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5299164 | 14.41976 | 116303.205 | 99.04 |
| ^3A1 | 2 | 0.6284220 | 17.10023 | 137922.680 | 99.63 |
| ^3A1 | 3 | 0.7297955 | 19.85875 | 160171.607 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4852351 | 13.20392 | 106496.794 | 95.79 |
| ^1B1 | 2 | 0.7143779 | 19.43921 | 156787.823 | 96.15 |
| ^1B1 | 3 | 0.8089107 | 22.01158 | 177535.368 | 97.15 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4147263 | 11.28528 | 91021.910 | 99.38 |
| ^3B1 | 2 | 0.6927510 | 18.85071 | 152041.262 | 98.79 |
| ^3B1 | 3 | 0.7461346 | 20.30336 | 163757.623 | 99.31 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4852351 | 13.20392 | 106496.794 | 95.79 |
| ^1B2 | 2 | 0.7143779 | 19.43921 | 156787.823 | 96.15 |
| ^1B2 | 3 | 0.8089107 | 22.01158 | 177535.368 | 97.15 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4147263 | 11.28528 | 91021.910 | 99.38 |
| ^3B2 | 2 | 0.6927510 | 18.85071 | 152041.262 | 98.79 |
| ^3B2 | 3 | 0.7461346 | 20.30336 | 163757.623 | 99.31 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.9177088 | 24.97213 | 201413.789 | 93.05 |
| ^1A2 | 2 | 0.9233686 | 25.12614 | 202655.981 | 96.46 |
| ^1A2 | 3 | 1.1481590 | 31.24300 | 251991.768 | 9.40 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.9004132 | 24.50149 | 197617.850 | 99.00 |
| ^3A2 | 2 | 0.9148371 | 24.89398 | 200783.525 | 97.67 |
| ^3A2 | 3 | 1.1278768 | 30.69109 | 247540.343 | 14.42 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -110.2120171379
2 ^1A1 -110.0114742839
3 ^1A1 -109.9727463081
1 ^3A1 -110.2318427236
2 ^3A1 -110.1333371438
3 ^3A1 -110.0319635749
1 ^1B1 -110.2765240171
2 ^1B1 -110.0473812276
3 ^1B1 -109.9528484548
1 ^3B1 -110.3470327810
2 ^3B1 -110.0690081514
3 ^3B1 -110.0156244835
1 ^1B2 -110.2765240171
2 ^1B2 -110.0473812276
3 ^1B2 -109.9528484548
1 ^3B2 -110.3470327810
2 ^3B2 -110.0690081514
3 ^3B2 -110.0156244835
1 ^1A2 -109.8440503626
2 ^1A2 -109.8383905234
3 ^1A2 -109.6136001317
1 ^3A2 -109.8613459372
2 ^3A2 -109.8469220592
3 ^3A2 -109.6338823204
Total SCF energy: -110.5230078900
Total RSTAR energy: -110.7617591202
Total CC3 energy: -110.7656154126
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5503560 | 14.97595 | 120789.169 | 95.58 |
| ^1A1 | 2 | 0.7496673 | 20.39948 | 164532.947 | 96.68 |
| ^1A1 | 3 | 0.7898416 | 21.49268 | 173350.202 | 95.74 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5307914 | 14.44357 | 116495.239 | 98.92 |
| ^3A1 | 2 | 0.6290823 | 17.11820 | 138067.594 | 99.60 |
| ^3A1 | 3 | 0.7319218 | 19.91661 | 160638.265 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4854521 | 13.20982 | 106544.411 | 95.39 |
| ^1B1 | 2 | 0.7156131 | 19.47282 | 157058.914 | 95.26 |
| ^1B1 | 3 | 0.8076654 | 21.97769 | 177262.071 | 96.78 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4154217 | 11.30420 | 91174.529 | 99.33 |
| ^3B1 | 2 | 0.6940640 | 18.88644 | 152329.440 | 98.51 |
| ^3B1 | 3 | 0.7449515 | 20.27116 | 163497.952 | 99.23 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4854521 | 13.20982 | 106544.411 | 95.39 |
| ^1B2 | 2 | 0.7156131 | 19.47282 | 157058.914 | 95.26 |
| ^1B2 | 3 | 0.8076654 | 21.97769 | 177262.071 | 96.78 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4154217 | 11.30420 | 91174.529 | 99.33 |
| ^3B2 | 2 | 0.6940640 | 18.88644 | 152329.440 | 98.51 |
| ^3B2 | 3 | 0.7449515 | 20.27116 | 163497.952 | 99.23 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.9148989 | 24.89567 | 200797.105 | 89.48 |
| ^1A2 | 2 | 0.9236181 | 25.13293 | 202710.743 | 95.78 |
| ^1A2 | 3 | 1.0824032 | 29.45369 | 237560.032 | 9.58 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.9012227 | 24.52352 | 197795.528 | 98.81 |
| ^3A2 | 2 | 0.9107727 | 24.78339 | 199891.494 | 96.09 |
| ^3A2 | 3 | 1.0599418 | 28.84248 | 232630.341 | 27.36 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -110.2152594591
2 ^1A1 -110.0159481409
3 ^1A1 -109.9757737706
1 ^3A1 -110.2348240417
2 ^3A1 -110.1365331602
3 ^3A1 -110.0336936168
1 ^1B1 -110.2801633523
2 ^1B1 -110.0500023386
3 ^1B1 -109.9579499827
1 ^3B1 -110.3501936861
2 ^3B1 -110.0715514093
3 ^3B1 -110.0206639249
1 ^1B2 -110.2801633523
2 ^1B2 -110.0500023386
3 ^1B2 -109.9579499827
1 ^3B2 -110.3501936861
2 ^3B2 -110.0715514093
3 ^3B2 -110.0206639249
1 ^1A2 -109.8507164745
2 ^1A2 -109.8419972974
3 ^1A2 -109.6832122563
1 ^3A2 -109.8643926679
2 ^3A2 -109.8548427430
3 ^3A2 -109.7056735779
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1051.202 137.977
Date and time (Linux) : Wed Oct 9 14:39:05 2019
Host name : nazare062.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 17 minutes 31 seconds
Total wall time used in DALTON: 2 minutes 18 seconds
Date and time (Linux) : Wed Oct 9 14:39:05 2019
Host name : nazare062.cluster
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