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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 14:39:39 2019
Host name : nazare087.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 2.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 0.85729855 Isotope 1
6 : 0.00000000 0.00000000 -1.14270145 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 -1.1427014513
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8572985487
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 : 1.058354 0.000000
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.058354
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 7.679736 0.000000 1.000000 0.000000
IC 7.679736 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 65806.82 MHz ( 2.195079 cm-1)
@ Nuclear repulsion energy : 24.000000000000 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 0.00217968 0.00554020 0.01848011
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: 0.10 seconds
Total wall time used in HERMIT: 0.05 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
-20.687481 -11.353976 -1.608898 -0.793453 -0.442615
-0.118477
Huckel EWMO eigenvalues for symmetry : 2
-0.731716 -0.291384
Huckel EWMO eigenvalues for symmetry : 3
-0.731716 -0.291384
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:39:39 2019
Host name : nazare087.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
-Implicit frozen core calculation
-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 -112.421758472 2.36D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 2.006192
@ MULPOP C 0.14; O -0.14;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.728770342 4.74D-01 -3.07D-01 5 1 1 0
Virial theorem: -V/T = 1.993687
@ MULPOP C 0.01; O -0.01;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -112.741169518 1.10D-01 -1.24D-02 5 1 1 0
Virial theorem: -V/T = 1.998601
@ MULPOP C 0.01; O -0.01;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -112.742132364 5.41D-02 -9.63D-04 5 1 1 0
Virial theorem: -V/T = 1.997686
@ MULPOP C 0.03; O -0.03;
-----------------------------------------------------------------------------
@ 5 -112.742261234 1.10D-02 -1.29D-04 5 1 1 0
Virial theorem: -V/T = 1.998197
@ MULPOP C 0.01; O -0.01;
-----------------------------------------------------------------------------
@ 6 -112.742268644 1.56D-03 -7.41D-06 5 1 1 0
Virial theorem: -V/T = 1.998111
@ MULPOP C 0.02; O -0.02;
-----------------------------------------------------------------------------
@ 7 -112.742268775 2.02D-04 -1.31D-07 5 1 1 0
Virial theorem: -V/T = 1.998120
@ MULPOP C 0.02; O -0.02;
-----------------------------------------------------------------------------
@ 8 -112.742268778 3.20D-05 -3.18D-09 5 1 1 0
Virial theorem: -V/T = 1.998121
@ MULPOP C 0.02; O -0.02;
-----------------------------------------------------------------------------
@ 9 -112.742268778 3.64D-06 -9.70D-11 5 1 1 0
Virial theorem: -V/T = 1.998121
@ MULPOP C 0.02; O -0.02;
-----------------------------------------------------------------------------
@ 10 -112.742268778 4.15D-07 -1.45D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -112.742268777981 4.15D-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 -20.66873089 -11.33885037 -1.57253863 -0.80888778 -0.53945768
0.38376694 0.65886483 1.01420059 1.16519511 1.34537677
1.84481777 2.43481117 2.71956969 2.94988928 3.97230780
6.10011444
2 B1 -0.66652814 0.18429330 0.67485024 1.21172280 1.62141290
3.49785150
3 B2 -0.66652814 0.18429330 0.67485024 1.21172280 1.62141290
3.49785150
4 A2 1.34537677 2.94988928
E(LUMO) : 0.18429330 au (symmetry 2)
- E(HOMO) : -0.53945768 au (symmetry 1)
------------------------------------------
gap : 0.72375099 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: -112.742268777981
@ Nuclear repulsion: 24.000000000000
@ Electronic energy: -136.742268777981
@ Final gradient norm: 0.000000414919
Date and time (Linux) : Wed Oct 9 14:39:39 2019
Host name : nazare087.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 -0.0001 1.0008 -0.0220 0.0032 -0.0077 -0.0593 0.4942
2 C :s -0.0004 0.0077 0.4544 0.5316 0.6030 -0.1659 2.1547
3 C :s 0.0013 0.0006 -0.1855 -0.2096 0.2525 1.9225 -3.1372
4 C :pz -0.0008 0.0058 0.3441 0.2163 -0.6697 0.1123 -0.7809
5 C :pz 0.0009 -0.0018 -0.1465 -0.1380 0.1464 1.7218 0.7885
6 C :dxx 0.0001 -0.0015 -0.0121 -0.0047 0.0081 -0.0310 0.1617
7 C :dyy 0.0001 -0.0015 -0.0121 -0.0047 0.0081 -0.0310 0.1617
8 C :dzz -0.0004 -0.0000 0.0268 0.0097 -0.0204 0.0146 0.1750
9 O :s 1.0008 -0.0006 -0.0122 -0.0027 0.0004 0.0722 -0.0226
10 O :s 0.0055 0.0016 0.8114 -0.4715 -0.0941 -0.1546 -0.0145
11 O :s -0.0027 -0.0053 -0.1695 -0.1431 0.0307 -1.9918 0.2579
12 O :pz -0.0028 -0.0014 -0.2647 -0.7655 0.3160 0.0432 0.1833
13 O :pz 0.0019 0.0027 0.1049 0.0895 -0.0292 0.4993 -0.2398
14 O :dxx -0.0008 -0.0000 -0.0037 -0.0051 0.0037 0.0307 -0.0058
15 O :dyy -0.0008 -0.0000 -0.0037 -0.0051 0.0037 0.0307 -0.0058
16 O :dzz -0.0003 0.0004 0.0180 0.0177 -0.0107 -0.0014 -0.0033
Orbital 8 9 10 11 12 13 14
1 C :s 0.5303 0.2363 0.0000 -0.2717 0.0290 -0.0269 0.0000
2 C :s 2.0068 1.2157 0.0000 -1.1198 -1.0341 1.5851 0.0000
3 C :s -0.8364 -1.3806 -0.0000 -1.5866 0.1542 0.0626 -0.0000
4 C :pz 0.7996 1.0874 0.0000 -0.7278 -0.6151 -1.1521 -0.0000
5 C :pz -0.2379 -1.1345 -0.0000 -1.0993 0.2578 0.1190 0.0000
6 C :dxx -0.0047 0.2150 0.4888 0.1629 0.6017 -0.5574 0.1371
7 C :dyy -0.0047 0.2150 -0.4888 0.1629 0.6017 -0.5574 -0.1371
8 C :dzz 0.1824 -0.3280 -0.0000 -0.2088 -0.2994 -1.2242 -0.0000
9 O :s -0.0344 -0.0065 -0.0000 -0.7401 0.5448 0.2657 0.0000
10 O :s -0.3530 -0.3188 -0.0000 -2.8444 2.1533 0.9718 0.0000
11 O :s -0.6839 0.6166 0.0000 6.2695 -2.1204 0.4313 -0.0000
12 O :pz -0.6849 0.6977 -0.0000 -0.4721 -1.1707 -0.7874 -0.0000
13 O :pz 2.0431 -0.2449 0.0000 -0.7753 1.2588 -0.1518 0.0000
14 O :dxx -0.0333 -0.0319 0.0505 -0.1004 0.0990 0.0241 -0.5051
15 O :dyy -0.0333 -0.0319 -0.0505 -0.1004 0.0990 0.0241 0.5051
16 O :dzz -0.0066 0.0794 -0.0000 -0.2308 0.0344 0.0571 0.0000
Orbital 15
1 C :s 0.7445
2 C :s 2.9820
3 C :s -0.7777
4 C :pz 1.8350
5 C :pz -0.4185
6 C :dxx -0.1432
7 C :dyy -0.1432
8 C :dzz 0.1860
9 O :s 0.2151
10 O :s 0.6959
11 O :s -2.8157
12 O :pz 0.5724
13 O :pz 0.9714
14 O :dxx 0.3764
15 O :dyy 0.3764
16 O :dzz -0.7149
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :px -0.4628 -0.6206 1.5525 0.1395 -0.0429 0.5936
2 C :px 0.0969 -0.5456 -1.7022 -0.7342 0.2536 -0.0469
3 C :dxz -0.0658 0.0072 0.0241 -0.3600 1.0611 0.7236
4 O :px -0.7985 0.5105 -0.0187 -1.2625 -0.7040 -0.1037
5 O :px 0.0312 0.3105 -0.0393 2.0229 0.1131 -0.4861
6 O :dxz 0.0333 0.0079 -0.0586 0.0200 -0.0883 1.1675
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :py -0.4628 -0.6206 1.5525 0.1395 -0.0429 0.5936
2 C :py 0.0969 -0.5456 -1.7022 -0.7342 0.2536 -0.0469
3 C :dyz -0.0658 0.0072 0.0241 -0.3600 1.0611 0.7236
4 O :py -0.7985 0.5105 -0.0187 -1.2625 -0.7040 -0.1037
5 O :py 0.0312 0.3105 -0.0393 2.0229 0.1131 -0.4861
6 O :dyz 0.0333 0.0079 -0.0586 0.0200 -0.0883 1.1675
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 C :dxy -0.9776 -0.2742
2 O :dxy -0.1009 1.0103
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 14:39:39 2019
Host name : nazare087.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6687
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.3389
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster MP2 energy : -113.0209095083362740
Iter. 1: Coupled cluster CC2 energy : -113.0205688744702996
Iter. 2: Coupled cluster CC2 energy : -113.0248897357840576
Iter. 3: Coupled cluster CC2 energy : -113.0260068449082951
Iter. 4: Coupled cluster CC2 energy : -113.0259424151777665
Iter. 5: Coupled cluster CC2 energy : -113.0259368583837727
Iter. 6: Coupled cluster CC2 energy : -113.0259382835013042
Iter. 7: Coupled cluster CC2 energy : -113.0259380745953024
Iter. 8: Coupled cluster CC2 energy : -113.0259380046617963
Iter. 9: Coupled cluster CC2 energy : -113.0259380133039144
CC2 energy converged to within 0.10D-07 is -113.025938013304
Final 2-norm of the CC vector function: 4.34362853D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7422687780
Total MP2 energy: -113.0209095083
Total CC2 energy: -113.0259380133
+--------------------------------------------+
! 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: 1937
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4554407377 12.3931728989
2 0.5755942121 15.6627152543
3 0.6280525546 17.0901793685
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.570497275585751
@@ 1 2 -112.450343801210735
@@ 1 3 -112.397885458659644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4190 %
Double Excitation Contribution : 2.5810 %
||T1||/||T2|| : 6.1437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.687664 |
| 3 3 | 1 1 | 39 | | 0.687664 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.060485 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.060485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197402
Printed all double excitations greater than 0.032131
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2249 %
Double Excitation Contribution : 3.7751 %
||T1||/||T2|| : 5.0487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.757157 |
| 2 2 | 1 1 | 34 | | 0.429986 |
| 3 3 | 1 1 | 39 | | 0.429986 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.068114 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.055619 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.055619 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.044772 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.073146 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.044772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.196189
Printed all double excitations greater than 0.038859
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0811 %
Double Excitation Contribution : 3.9189 %
||T1||/||T2|| : 4.9515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.615463 |
| 2 2 | 1 1 | 34 | | -0.513377 |
| 3 3 | 1 1 | 39 | | -0.513377 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.059304 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.055711 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.090977 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.055711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.196042
Printed all double excitations greater than 0.039592
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3766237844 10.2484545012
2 0.4121792715 11.2159685195
3 0.5573605953 15.1665533024
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.649314228857236
@@ 1 2 -112.613758741826700
@@ 1 3 -112.468577417995917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3049 %
Double Excitation Contribution (+/-): 0.3404 % / 0.3548 %
||T1||/||T2|| : 11.9524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.686697 |
| 3 3 | 1 1 | 39 | | 0.686697 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.039728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.199304
Printed all double excitations greater than 0.016675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2104 %
Double Excitation Contribution (+/-): 0.1736 % / 0.6160 %
||T1||/||T2|| : 11.2093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.689999 |
| 3 3 | 1 1 | 39 | | -0.689999 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.046936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199209
Printed all double excitations greater than 0.017772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0527 %
Double Excitation Contribution (+/-): 0.2660 % / 0.6813 %
||T1||/||T2|| : 10.2259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.987404 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.030989 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.027297 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.022523 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.027297 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.022523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.199050
Printed all double excitations greater than 0.019465
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3576558052 9.7323095301
2 0.5598720595 15.2348937184
3 0.7270858353 19.7850120167
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.668282208107485
@@ 2 2 -112.466065953842090
@@ 2 3 -112.298852178051362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6557 %
Double Excitation Contribution : 3.3443 %
||T1||/||T2|| : 5.3760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.951587 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.050511 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.045887 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.062534 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.062144 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.047499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.196627
Printed all double excitations greater than 0.036575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9874 %
Double Excitation Contribution : 6.0126 %
||T1||/||T2|| : 3.9537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.937562 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.093669 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.110371 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.084280 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.065016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.193894
Printed all double excitations greater than 0.049041
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5460 %
Double Excitation Contribution : 3.4540 %
||T1||/||T2|| : 5.2869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.974925 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.089608 |
| 2 1 1 1 | 4 3 2 3 | 9 25 | 681 | 0.049920 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.072789 |
| 2 1 1 1 | 4 3 3 3 | 14 25 | 686 | 0.042056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196516
Printed all double excitations greater than 0.037170
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2636034338 7.1730143155
2 0.4988102096 13.5733162601
3 0.6993472275 19.0302061037
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.762334579529224
@@ 2 2 -112.527127803746325
@@ 2 3 -112.326590785803162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3855 %
Double Excitation Contribution (+/-): 0.1622 % / 0.4523 %
||T1||/||T2|| : 12.7179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.976492 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.016456 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.018573 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.015884 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.025031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.199385
Printed all double excitations greater than 0.015678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3837 %
Double Excitation Contribution (+/-): 0.4779 % / 1.1385 %
||T1||/||T2|| : 7.8018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.971904 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.040901 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.049401 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.043495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198377
Printed all double excitations greater than 0.025427
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9961 %
Double Excitation Contribution (+/-): 0.2752 % / 0.7287 %
||T1||/||T2|| : 9.9304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.979902 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.039363 |
| 2 1 1 1 | 4 3 2 3 | 9 25 | (-) 681 | -0.021910 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.030034 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.035361 |
| 2 1 1 1 | 4 3 3 3 | 14 25 | (-) 686 | -0.020637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198994
Printed all double excitations greater than 0.020039
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3576558052 9.7323095301
2 0.5598720595 15.2348937184
3 0.7270858353 19.7850120167
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.668282208107485
@@ 3 2 -112.466065953842104
@@ 3 3 -112.298852178051362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6557 %
Double Excitation Contribution : 3.3443 %
||T1||/||T2|| : 5.3760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.951587 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.062534 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.045887 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.047499 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.050511 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.062144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.196627
Printed all double excitations greater than 0.036575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9874 %
Double Excitation Contribution : 6.0126 %
||T1||/||T2|| : 3.9537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.937562 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.110371 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.065016 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.093669 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.084280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.193894
Printed all double excitations greater than 0.049041
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5460 %
Double Excitation Contribution : 3.4540 %
||T1||/||T2|| : 5.2869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.974925 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.072789 |
| 3 1 1 1 | 1 6 3 3 | 11 28 | 767 | 0.042056 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.089608 |
| 4 1 2 1 | 1 6 1 3 | 16 28 | 772 | 0.049920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196516
Printed all double excitations greater than 0.037170
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2636034338 7.1730143155
2 0.4988102096 13.5733162601
3 0.6993472275 19.0302061037
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.762334579529224
@@ 3 2 -112.527127803746325
@@ 3 3 -112.326590785803162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3855 %
Double Excitation Contribution (+/-): 0.1622 % / 0.4523 %
||T1||/||T2|| : 12.7179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.976492 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.018573 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.025031 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.016456 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.015884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.199385
Printed all double excitations greater than 0.015678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3837 %
Double Excitation Contribution (+/-): 0.4779 % / 1.1385 %
||T1||/||T2|| : 7.8018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.971904 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.043495 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.049401 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.040901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198377
Printed all double excitations greater than 0.025427
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9961 %
Double Excitation Contribution (+/-): 0.2752 % / 0.7287 %
||T1||/||T2|| : 9.9304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.979902 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.035361 |
| 3 1 1 1 | 1 6 3 3 | 11 28 | (-) 767 | -0.020637 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.039363 |
| 4 1 2 1 | 1 6 1 3 | 16 28 | (-) 772 | -0.021910 |
| 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.030034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198994
Printed all double excitations greater than 0.020039
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4434975553 12.0681823737
2 0.4554398099 12.3931476530
3 0.9247974608 25.1650190209
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.582440457993471
@@ 4 2 -112.570498203357189
@@ 4 3 -112.101140552552494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1065 %
Double Excitation Contribution : 2.8935 %
||T1||/||T2|| : 5.7932
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 | 12 | | -0.685162 |
| 3 2 | 1 1 | 7 | | 0.685166 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.053779 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.053780 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.053778 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.053779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.197085
Printed all double excitations greater than 0.034020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5011 %
Double Excitation Contribution : 3.4989 %
||T1||/||T2|| : 5.2517
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 | 12 | | 0.684430 |
| 3 2 | 1 1 | 7 | | 0.684406 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.063008 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.057388 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.057390 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.063011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.196470
Printed all double excitations greater than 0.037411
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5489 %
Double Excitation Contribution : 5.4511 %
||T1||/||T2|| : 4.1647
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 | 13 | | 0.678716 |
| 3 2 | 2 1 | 8 | | 0.678755 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.080980 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.082084 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.080976 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.082080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.194472
Printed all double excitations greater than 0.046695
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4121775974 11.2159229655
2 0.4409037058 11.9976001376
3 0.9175410638 24.9675624146
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.613760415905901
@@ 4 2 -112.585034307524396
@@ 4 3 -112.108396949535347
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2104 %
Double Excitation Contribution (+/-): 0.1737 % / 0.6160 %
||T1||/||T2|| : 11.2090
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 | 12 | | 0.689994 |
| 3 2 | 1 1 | 7 | | 0.690005 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.024866 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.022067 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.022067 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.024866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199209
Printed all double excitations greater than 0.017772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9974 %
Double Excitation Contribution (+/-): 0.1997 % / 0.8029 %
||T1||/||T2|| : 9.9368
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 | 12 | | -0.691765 |
| 3 2 | 1 1 | 7 | | 0.691765 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.029912 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.024243 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.024243 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.029913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198995
Printed all double excitations greater than 0.020026
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4604 %
Double Excitation Contribution (+/-): 0.3390 % / 1.2006 %
||T1||/||T2|| : 7.9970
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 | 13 | | 0.690648 |
| 3 2 | 2 1 | 8 | | 0.690674 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.038194 |
| 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.024834 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.038784 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.024831 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.038190 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.038780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024816
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -113.0259380133039144
Iter. 1: Coupled cluster CCSD energy : -113.0225749595672653
Iter. 2: Coupled cluster CCSD energy : -113.0293459429283303
Iter. 3: Coupled cluster CCSD energy : -113.0302954190598115
Iter. 4: Coupled cluster CCSD energy : -113.0303457673136194
Iter. 5: Coupled cluster CCSD energy : -113.0303739686777647
Iter. 6: Coupled cluster CCSD energy : -113.0303694446856468
Iter. 7: Coupled cluster CCSD energy : -113.0303691124436085
Iter. 8: Coupled cluster CCSD energy : -113.0303690318273766
Iter. 9: Coupled cluster CCSD energy : -113.0303689448934534
Iter. 10: Coupled cluster CCSD energy : -113.0303689299165484
Iter. 11: Coupled cluster CCSD energy : -113.0303689188856140
Iter. 12: Coupled cluster CCSD energy : -113.0303689205651523
CCSD energy converged to within 0.10D-07 is -113.030368920565
Final 2-norm of the CC vector function: 3.41783588D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7422687780
Total RSTAR energy: -113.0259380133
Total CCSD energy: -113.0303689206
+--------------------------------------------+
! 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: 1937
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 0.4399190492 11.9708062699
2 0.5767348809 15.6937544301
3 0.6312822689 17.1780643645
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.590449871334499
@@ 1 2 -112.453634039714487
@@ 1 3 -112.399086651646186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2046 %
Double Excitation Contribution : 4.7954 %
||T1||/||T2|| : 4.4557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.678502 |
| 3 3 | 1 1 | 39 | | 0.678502 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.084796 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.084796 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.054167 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.054167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.195146
Printed all double excitations greater than 0.043797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4139 %
Double Excitation Contribution : 5.5861 %
||T1||/||T2|| : 4.1111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.796635 |
| 2 2 | 1 1 | 34 | | 0.382838 |
| 3 3 | 1 1 | 39 | | 0.382838 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.092467 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.072575 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.050419 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.072575 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.050419 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.053158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.194334
Printed all double excitations greater than 0.047270
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7308 %
Double Excitation Contribution : 6.2692 %
||T1||/||T2|| : 3.8667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.526203 |
| 2 2 | 1 1 | 34 | | -0.546414 |
| 3 3 | 1 1 | 39 | | -0.546414 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.068199 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.073049 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.080177 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.073049 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.060936 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.060936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.193629
Printed all double excitations greater than 0.050077
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
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 0.3660679925 9.9612167902
2 0.4033308920 10.9751918668
3 0.5553201693 15.1110304852
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.664300928089276
@@ 1 2 -112.627038028533534
@@ 1 3 -112.475048751309330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1554 %
Double Excitation Contribution (+/-): 0.3758 % / 0.4688 %
||T1||/||T2|| : 10.8353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.685661 |
| 3 3 | 1 1 | 39 | | 0.685661 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.043044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.199154
Printed all double excitations greater than 0.018380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9718 %
Double Excitation Contribution (+/-): 0.1401 % / 0.8881 %
||T1||/||T2|| : 9.8113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.688421 |
| 3 3 | 1 1 | 39 | | -0.688421 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.057835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4810 %
Double Excitation Contribution (+/-): 0.2084 % / 1.3106 %
||T1||/||T2|| : 8.0520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.985215 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.040143 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.039161 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.031096 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.039161 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.031096 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.031028 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.031028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198475
Printed all double excitations greater than 0.024649
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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 0.3545127739 9.6467832977
2 0.5555534750 15.1173790574
3 0.7196125837 19.5816544980
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.675856146674022
@@ 2 2 -112.474815445566094
@@ 2 3 -112.310756336840939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5938 %
Double Excitation Contribution : 5.4062 %
||T1||/||T2|| : 4.1830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.944996 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.047826 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.058887 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.071909 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.104101 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.061698 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.049617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.194519
Printed all double excitations greater than 0.046502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3208 %
Double Excitation Contribution : 10.6792 %
||T1||/||T2|| : 2.8921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.919955 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.082221 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.113165 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.184541 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.096707 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.091756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.189019
Printed all double excitations greater than 0.065358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3398 %
Double Excitation Contribution : 5.6602 %
||T1||/||T2|| : 4.0826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.962712 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.070564 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.103551 |
| 2 1 1 1 | 4 3 2 3 | 9 25 | 681 | 0.055199 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.067558 |
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.075896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.194257
Printed all double excitations greater than 0.047582
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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 0.2630785026 7.1587302104
2 0.4994489029 13.5906959888
3 0.6900482000 18.7771666943
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.767290418010646
@@ 2 2 -112.530920017711750
@@ 2 3 -112.340320720537918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0838 %
Double Excitation Contribution (+/-): 0.1482 % / 0.7680 %
||T1||/||T2|| : 10.3991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.974442 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.025403 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.037749 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.028634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199082
Printed all double excitations greater than 0.019144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1881 %
Double Excitation Contribution (+/-): 0.3356 % / 1.4763 %
||T1||/||T2|| : 7.3614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.969324 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.032712 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.049081 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.044313 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.042251 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.028077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.198180
Printed all double excitations greater than 0.026922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0420 %
Double Excitation Contribution (+/-): 0.4131 % / 2.5448 %
||T1||/||T2|| : 5.7278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.969780 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.037099 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.049049 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.034870 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.085780 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.043538 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.071877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.197020
Printed all double excitations greater than 0.034397
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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 0.3545127739 9.6467832977
2 0.5555534750 15.1173790574
3 0.7196125837 19.5816544980
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.675856146674022
@@ 3 2 -112.474815445566094
@@ 3 3 -112.310756336840939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5938 %
Double Excitation Contribution : 5.4062 %
||T1||/||T2|| : 4.1830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.944996 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.071909 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.058887 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.061698 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.047826 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.104101 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.049617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.194519
Printed all double excitations greater than 0.046502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3208 %
Double Excitation Contribution : 10.6792 %
||T1||/||T2|| : 2.8921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.919955 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.113165 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.096707 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.082221 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.184541 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.091756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.189019
Printed all double excitations greater than 0.065358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3398 %
Double Excitation Contribution : 5.6602 %
||T1||/||T2|| : 4.0826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.962712 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.070564 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.067558 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.103551 |
| 4 1 2 1 | 1 6 1 3 | 16 28 | 772 | 0.055199 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.075896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.194257
Printed all double excitations greater than 0.047582
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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 0.2630785026 7.1587302104
2 0.4994489029 13.5906959888
3 0.6900482000 18.7771666943
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.767290418010646
@@ 3 2 -112.530920017711750
@@ 3 3 -112.340320720537918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0838 %
Double Excitation Contribution (+/-): 0.1482 % / 0.7680 %
||T1||/||T2|| : 10.3991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.974442 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.025403 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.037749 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.028634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199082
Printed all double excitations greater than 0.019144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1881 %
Double Excitation Contribution (+/-): 0.3356 % / 1.4763 %
||T1||/||T2|| : 7.3614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.969324 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.044313 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.042251 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.049081 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.028077 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.032712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.198180
Printed all double excitations greater than 0.026922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0420 %
Double Excitation Contribution (+/-): 0.4131 % / 2.5448 %
||T1||/||T2|| : 5.7278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.969780 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.037099 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.034870 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.049049 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.085780 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.043538 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.071877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.197020
Printed all double excitations greater than 0.034397
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
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 0.4349850795 11.8365461249
2 0.4399188423 11.9708006400
3 0.7916688879 21.5424062762
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.595383841026504
@@ 4 2 -112.590450078230887
@@ 4 3 -112.238700032648921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6650 %
Double Excitation Contribution : 4.3350 %
||T1||/||T2|| : 4.6977
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 | 12 | | -0.679103 |
| 3 2 | 1 1 | 7 | | 0.679103 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.071066 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.071066 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.071066 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.071066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.195617
Printed all double excitations greater than 0.041641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1610 %
Double Excitation Contribution : 6.8390 %
||T1||/||T2|| : 3.6908
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 | 12 | | 0.671180 |
| 3 2 | 1 1 | 7 | | 0.671180 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.107158 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.088722 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.079049 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.079049 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.088722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.193040
Printed all double excitations greater than 0.052303
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8238 %
Double Excitation Contribution : 98.1762 %
||T1||/||T2|| : 0.1363
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 | 12 | | 0.054168 |
| 3 2 | 1 1 | 7 | | 0.054168 |
| 4 1 | 1 2 | 3 | | 0.037159 |
| 4 1 | 1 3 | 5 | | -0.103475 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.288199 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.288199 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.842824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.027010
Printed all double excitations greater than 0.198168
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
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 0.4033323991 10.9752328768
2 0.4261522372 11.5961922575
3 0.7490321257 20.3822009587
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.627036521444211
@@ 4 2 -112.604216683398946
@@ 4 3 -112.281336794839405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9719 %
Double Excitation Contribution (+/-): 0.1401 % / 0.8880 %
||T1||/||T2|| : 9.8117
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 | 12 | | 0.688419 |
| 3 2 | 1 1 | 7 | | 0.688419 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.032866 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.024960 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.024960 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.032866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2584 %
Double Excitation Contribution (+/-): 0.1604 % / 1.5811 %
||T1||/||T2|| : 7.5113
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 | 12 | | -0.688199 |
| 3 2 | 1 1 | 7 | | 0.688199 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.055807 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.041790 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.028565 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.028565 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.041790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198251
Printed all double excitations greater than 0.026394
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4310 %
Double Excitation Contribution (+/-): 6.8917 % / 90.6772 %
||T1||/||T2|| : 0.1578
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 | 12 | | -0.107214 |
| 3 2 | 1 1 | 7 | | 0.107214 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.291029 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.241311 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.291028 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.794045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.031184
Printed all double excitations greater than 0.197554
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -113.0303689205651523
Iter. 1: Coupled cluster CC3 energy : -113.0406290478822342
Iter. 2: Coupled cluster CC3 energy : -113.0400221710231534
Iter. 3: Coupled cluster CC3 energy : -113.0403744826622727
Iter. 4: Coupled cluster CC3 energy : -113.0404468768362563
Iter. 5: Coupled cluster CC3 energy : -113.0404435682178104
Iter. 6: Coupled cluster CC3 energy : -113.0404454638148621
Iter. 7: Coupled cluster CC3 energy : -113.0404456683988315
Iter. 8: Coupled cluster CC3 energy : -113.0404456994523485
Iter. 9: Coupled cluster CC3 energy : -113.0404457057299936
CC3 energy converged to within 0.10D-07 is -113.040445705730
Final 2-norm of the CC vector function: 2.76384987D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7422687780
Total RSTAR energy: -113.0303689206
Total CC3 energy: -113.0404457057
+--------------------------------------------+
! 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: 1937
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= 0.631282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4387156958 11.9380613575
2 0.5711670713 15.5422466239
3 0.6247528366 17.0003894737
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.601730009924808
@@ 1 2 -112.469278634478130
@@ 1 3 -112.415692869103793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3413 %
Double Excitation Contribution : 5.6587 %
||T1||/||T2|| : 4.0831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.675689 |
| 3 3 | 1 1 | 39 | | 0.675689 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.092989 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.092989 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.065587 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.065587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.194259
Printed all double excitations greater than 0.047576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2891 %
Double Excitation Contribution : 6.7109 %
||T1||/||T2|| : 3.7284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.806854 |
| 2 2 | 1 1 | 34 | | 0.365398 |
| 3 3 | 1 1 | 39 | | 0.365398 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.098794 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.082046 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.055991 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.082046 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.055991 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.052776 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.062056 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.052776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.193173
Printed all double excitations greater than 0.051811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7972 %
Double Excitation Contribution : 8.2028 %
||T1||/||T2|| : 3.3453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.529945 |
| 2 2 | 1 1 | 34 | | -0.537610 |
| 3 3 | 1 1 | 39 | | -0.537610 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.072597 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.085306 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.096030 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.085306 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.080273 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.080273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.191622
Printed all double excitations greater than 0.057281
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= 0.624753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438724 11.938288
2 0.571182 15.542658
3 0.624755 17.000454
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.415690515551518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3413 %
Double Excitation Contribution : 5.6587 %
||T1||/||T2|| : 4.0831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.675689 |
| 3 3 | 1 1 | 39 | | 0.675689 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.092989 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.092989 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.065587 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.065587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.194259
Printed all double excitations greater than 0.047576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2894 %
Double Excitation Contribution : 6.7106 %
||T1||/||T2|| : 3.7285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.806709 |
| 2 2 | 1 1 | 34 | | 0.365550 |
| 3 3 | 1 1 | 39 | | 0.365550 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.098777 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.082040 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.055982 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.082040 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.055982 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.052788 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.062060 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.052788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.193173
Printed all double excitations greater than 0.051810
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8011 %
Double Excitation Contribution : 8.1989 %
||T1||/||T2|| : 3.3461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.530109 |
| 2 2 | 1 1 | 34 | | -0.537552 |
| 3 3 | 1 1 | 39 | | -0.537552 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.072612 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.085264 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.095955 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.085264 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.080261 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.080261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.191626
Printed all double excitations greater than 0.057268
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= 0.571182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438849 11.941685
2 0.571332 15.546735
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= 0.571332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438849 11.941680
2 0.571332 15.546727
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.469113991901438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3675 %
Double Excitation Contribution : 5.6325 %
||T1||/||T2|| : 4.0932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.675782 |
| 3 3 | 1 1 | 39 | | 0.675782 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.092735 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.092735 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.065261 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.065261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.194286
Printed all double excitations greater than 0.047466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3176 %
Double Excitation Contribution : 6.6824 %
||T1||/||T2|| : 3.7369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.805637 |
| 2 2 | 1 1 | 34 | | 0.366864 |
| 3 3 | 1 1 | 39 | | 0.366864 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.098517 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.081791 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.055798 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.081791 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.055798 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.052748 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.061879 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.052748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.193202
Printed all double excitations greater than 0.051701
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.438849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439125 11.949203
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.439125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439125 11.949195
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.601320854781065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4215 %
Double Excitation Contribution : 5.5785 %
||T1||/||T2|| : 4.1141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.675971 |
| 3 3 | 1 1 | 39 | | 0.675971 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.092214 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.092214 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.064538 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.064538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.194341
Printed all double excitations greater than 0.047238
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
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= 0.555320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3688825400 10.0378045231
2 0.4048638304 11.0169052421
3 0.5489285190 14.9371048331
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.671563165774245
@@ 1 2 -112.635581875315239
@@ 1 3 -112.491517186775511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0187 %
Double Excitation Contribution (+/-): 0.4709 % / 0.5104 %
||T1||/||T2|| : 10.0452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.685625 |
| 3 3 | 1 1 | 39 | | 0.685625 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.050455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7935 %
Double Excitation Contribution (+/-): 0.1508 % / 1.0557 %
||T1||/||T2|| : 9.0491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.688078 |
| 3 3 | 1 1 | 39 | | -0.688078 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.066400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2027 %
Double Excitation Contribution (+/-): 0.2345 % / 1.5628 %
||T1||/||T2|| : 7.3919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.984035 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.041806 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.043384 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.033731 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.043384 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.033731 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.035888 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.035888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198195
Printed all double excitations greater than 0.026812
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= 0.548929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368876 10.037627
2 0.404860 11.016814
3 0.548946 14.937571
Converged root to diff. -0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.491500072373725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0187 %
Double Excitation Contribution (+/-): 0.4709 % / 0.5104 %
||T1||/||T2|| : 10.0452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.685625 |
| 3 3 | 1 1 | 39 | | 0.685625 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.050455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7935 %
Double Excitation Contribution (+/-): 0.1508 % / 1.0557 %
||T1||/||T2|| : 9.0491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.688078 |
| 3 3 | 1 1 | 39 | | -0.688078 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.066400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2027 %
Double Excitation Contribution (+/-): 0.2345 % / 1.5628 %
||T1||/||T2|| : 7.3919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.984035 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.041806 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.043384 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.033731 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.043384 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.033731 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.035888 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.035888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198195
Printed all double excitations greater than 0.026812
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= 0.404860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368873 10.037558
2 0.404955 11.019396
Converged root to diff. -0.000095 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.635490347103655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0283 %
Double Excitation Contribution (+/-): 0.4629 % / 0.5088 %
||T1||/||T2|| : 10.0952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.685644 |
| 3 3 | 1 1 | 39 | | 0.685644 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.049829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.199026
Printed all double excitations greater than 0.019715
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8057 %
Double Excitation Contribution (+/-): 0.1501 % / 1.0442 %
||T1||/||T2|| : 9.0956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.688111 |
| 3 3 | 1 1 | 39 | | -0.688111 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.065774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198802
Printed all double excitations greater than 0.021857
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.368873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368879 10.037711
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.671566618194078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0301 %
Double Excitation Contribution (+/-): 0.4615 % / 0.5084 %
||T1||/||T2|| : 10.1048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.685648 |
| 3 3 | 1 1 | 39 | | 0.685648 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.049725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.199028
Printed all double excitations greater than 0.019696
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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= 0.719613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3502659401 9.5312210723
2 0.5495106176 14.9529445426
3 0.7175635612 19.5258977588
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.690179765609543
@@ 2 2 -112.490935088142407
@@ 2 3 -112.322882144532187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4531 %
Double Excitation Contribution : 6.5469 %
||T1||/||T2|| : 3.7781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.941863 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.055964 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051214 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.061708 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.081407 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.119657 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.071899 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.059081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.193342
Printed all double excitations greater than 0.051174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6130 %
Double Excitation Contribution : 16.3870 %
||T1||/||T2|| : 2.2588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.892194 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.114195 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.150543 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.233692 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.124892 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.121916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.182880
Printed all double excitations greater than 0.080962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4004 %
Double Excitation Contribution : 10.5996 %
||T1||/||T2|| : 2.9042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.938102 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.088875 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.115005 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.076708 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.069493 |
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.170667 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.104627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.189104
Printed all double excitations greater than 0.065114
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= 0.717564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350273 9.531411
2 0.549515 14.953066
3 0.717567 19.525983
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.322879005626447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4532 %
Double Excitation Contribution : 6.5468 %
||T1||/||T2|| : 3.7782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.941861 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.055967 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051214 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.061708 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.081410 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.119653 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.071896 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.059078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.193342
Printed all double excitations greater than 0.051174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6128 %
Double Excitation Contribution : 16.3872 %
||T1||/||T2|| : 2.2588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.892189 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.114193 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.150540 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.233696 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.124894 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.121917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.182880
Printed all double excitations greater than 0.080962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4003 %
Double Excitation Contribution : 10.5997 %
||T1||/||T2|| : 2.9042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.938101 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.088875 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.115004 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.076708 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.069494 |
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.170667 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.104628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.189104
Printed all double excitations greater than 0.065114
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= 0.549515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350850 9.547105
2 0.549985 14.965846
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= 0.549985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350848 9.547068
2 0.549984 14.965823
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.490461814759385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5176 %
Double Excitation Contribution : 6.4824 %
||T1||/||T2|| : 3.7982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.941967 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.055349 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.061589 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.080788 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.118951 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.071487 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.058562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.193409
Printed all double excitations greater than 0.050921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.0513 %
Double Excitation Contribution : 15.9487 %
||T1||/||T2|| : 2.2957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.894328 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.111074 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.147156 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.230831 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.122897 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.120420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.183359
Printed all double excitations greater than 0.079872
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.350848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351442 9.563226
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.351442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351441 9.563185
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.689005116610318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5853 %
Double Excitation Contribution : 6.4147 %
||T1||/||T2|| : 3.8196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.942100 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.054735 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.061462 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.080126 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.118224 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.071073 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.057985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.193479
Printed all double excitations greater than 0.050655
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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= 0.690048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2593854568 7.0582373229
2 0.4994722034 13.5913300301
3 0.6500212951 17.6879792059
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.781060248950695
@@ 2 2 -112.540973502288026
@@ 2 3 -112.390424410619218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8974 %
Double Excitation Contribution (+/-): 0.1775 % / 0.9252 %
||T1||/||T2|| : 9.4705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.974612 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.021660 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.026761 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.022778 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.044891 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.034549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198894
Printed all double excitations greater than 0.021001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2528 %
Double Excitation Contribution (+/-): 0.5149 % / 2.2322 %
||T1||/||T2|| : 5.9499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.964099 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.045180 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.066045 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.057820 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.057831 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.040220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.197234
Printed all double excitations greater than 0.033149
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.9675 %
Double Excitation Contribution (+/-): 14.6875 % / 75.3450 %
||T1||/||T2|| : 0.3327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | -0.206222 |
| 1 2 | 5 1 | 20 | | -0.065535 |
| 2 1 | 1 2 | 6 | | -0.118119 |
| 2 1 | 1 3 | 11 | | -0.135519 |
| 2 1 | 2 3 | 12 | | -0.088064 |
| 4 3 | 1 1 | 27 | | 0.065535 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.480996 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.364208 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.656864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.063143
Printed all double excitations greater than 0.189771
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= 0.650021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259530 7.062163
2 0.499477 13.591462
3 0.650746 17.707705
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= 0.650746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259528 7.062106
2 0.499481 13.591561
3 0.650734 17.707377
Converged root to diff. 0.000012 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.389711563197508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8994 %
Double Excitation Contribution (+/-): 0.1771 % / 0.9235 %
||T1||/||T2|| : 9.4794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.974610 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.021626 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.026747 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.022737 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.044837 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.034480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.020982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2741 %
Double Excitation Contribution (+/-): 0.5101 % / 2.2157 %
||T1||/||T2|| : 5.9738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.964222 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.044852 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.065656 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.057498 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.057572 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.040042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.197255
Printed all double excitations greater than 0.033020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.0998 %
Double Excitation Contribution (+/-): 14.6565 % / 75.2437 %
||T1||/||T2|| : 0.3352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | -0.209678 |
| 1 2 | 5 1 | 20 | | -0.065575 |
| 2 1 | 1 2 | 6 | | -0.117264 |
| 2 1 | 1 3 | 11 | | -0.135080 |
| 2 1 | 2 3 | 12 | | -0.089121 |
| 4 3 | 1 1 | 27 | | 0.065575 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.480721 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.363798 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.656322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.063560
Printed all double excitations greater than 0.189631
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= 0.499481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260029 7.075756
2 0.499513 13.592451
Converged root to diff. -0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.540932313487886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9077 %
Double Excitation Contribution (+/-): 0.1760 % / 0.9163 %
||T1||/||T2|| : 9.5157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.974593 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.021490 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.026698 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.022621 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.044549 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.034235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3469 %
Double Excitation Contribution (+/-): 0.4946 % / 2.1585 %
||T1||/||T2|| : 6.0574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.964648 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.043760 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.064347 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.056401 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.056577 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.039443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.197329
Printed all double excitations greater than 0.032577
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.260029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260712 7.094347
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.260712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260711 7.094309
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.779734632463317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9194 %
Double Excitation Contribution (+/-): 0.1743 % / 0.9062 %
||T1||/||T2|| : 9.5678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.974572 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.021284 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.026638 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.022450 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.044164 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.033839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198916
Printed all double excitations greater than 0.020790
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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= 0.719613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3502659401 9.5312210723
2 0.5495106176 14.9529445426
3 0.7175635612 19.5258977588
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.690179765609543
@@ 3 2 -112.490935088142407
@@ 3 3 -112.322882144532187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4531 %
Double Excitation Contribution : 6.5469 %
||T1||/||T2|| : 3.7781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.941863 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.081407 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051214 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.061708 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.071899 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.055964 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.119657 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.059081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.193342
Printed all double excitations greater than 0.051174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6130 %
Double Excitation Contribution : 16.3870 %
||T1||/||T2|| : 2.2588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.892194 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.150543 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.124892 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.114195 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.233692 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.121916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.182880
Printed all double excitations greater than 0.080962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4004 %
Double Excitation Contribution : 10.5996 %
||T1||/||T2|| : 2.9042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.938102 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.088875 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.076708 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.115005 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.069493 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.104627 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.170667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.189104
Printed all double excitations greater than 0.065114
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= 0.717564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350273 9.531411
2 0.549515 14.953066
3 0.717567 19.525983
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.322879005626461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4532 %
Double Excitation Contribution : 6.5468 %
||T1||/||T2|| : 3.7782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.941861 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.081410 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051214 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.061708 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.071896 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.055967 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.119653 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.059078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.193342
Printed all double excitations greater than 0.051174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6128 %
Double Excitation Contribution : 16.3872 %
||T1||/||T2|| : 2.2588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.892189 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.150540 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.124894 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.114193 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.233696 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.121917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.182880
Printed all double excitations greater than 0.080962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4003 %
Double Excitation Contribution : 10.5997 %
||T1||/||T2|| : 2.9042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.938101 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.088875 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.076708 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.115004 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.069494 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.104628 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.170667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.189104
Printed all double excitations greater than 0.065114
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= 0.549515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350850 9.547105
2 0.549985 14.965846
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= 0.549985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350848 9.547068
2 0.549984 14.965823
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.490461814759371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5176 %
Double Excitation Contribution : 6.4824 %
||T1||/||T2|| : 3.7982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.941967 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.080788 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.061589 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.071487 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.055349 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.118951 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.058562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.193409
Printed all double excitations greater than 0.050921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.0513 %
Double Excitation Contribution : 15.9487 %
||T1||/||T2|| : 2.2957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.894328 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.147156 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.122897 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.111074 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.230831 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.120420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.183359
Printed all double excitations greater than 0.079872
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.350848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351442 9.563226
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.351442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351441 9.563185
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.689005116610318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5853 %
Double Excitation Contribution : 6.4147 %
||T1||/||T2|| : 3.8196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.942100 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.080126 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.061462 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.071073 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.054735 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.118224 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.057985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.193479
Printed all double excitations greater than 0.050655
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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= 0.690048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2593854568 7.0582373229
2 0.4994722034 13.5913300301
3 0.6500212951 17.6879792059
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.781060248950695
@@ 3 2 -112.540973502288026
@@ 3 3 -112.390424410619218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8974 %
Double Excitation Contribution (+/-): 0.1775 % / 0.9252 %
||T1||/||T2|| : 9.4705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.974612 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.026761 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.044891 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.021660 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.022778 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.034549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198894
Printed all double excitations greater than 0.021001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2528 %
Double Excitation Contribution (+/-): 0.5149 % / 2.2322 %
||T1||/||T2|| : 5.9499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.964099 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.057820 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.057831 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.066045 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.040220 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.045180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.197234
Printed all double excitations greater than 0.033149
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.9675 %
Double Excitation Contribution (+/-): 14.6875 % / 75.3450 %
||T1||/||T2|| : 0.3327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.206222 |
| 1 3 | 5 1 | 22 | | 0.065535 |
| 3 1 | 1 2 | 6 | | -0.118119 |
| 3 1 | 1 3 | 11 | | -0.135519 |
| 3 1 | 2 3 | 12 | | -0.088064 |
| 4 2 | 1 1 | 16 | | 0.065535 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.480996 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.364208 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.656864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.063143
Printed all double excitations greater than 0.189771
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= 0.650021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259530 7.062163
2 0.499477 13.591462
3 0.650746 17.707705
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= 0.650746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259528 7.062106
2 0.499481 13.591561
3 0.650734 17.707377
Converged root to diff. 0.000012 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.389711563197508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8994 %
Double Excitation Contribution (+/-): 0.1771 % / 0.9235 %
||T1||/||T2|| : 9.4794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.974610 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.026747 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.044837 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.021626 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.022737 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.034480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.020982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2741 %
Double Excitation Contribution (+/-): 0.5101 % / 2.2157 %
||T1||/||T2|| : 5.9738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.964222 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.057498 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.057572 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.065656 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.040042 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.044852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.197255
Printed all double excitations greater than 0.033020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.0998 %
Double Excitation Contribution (+/-): 14.6565 % / 75.2437 %
||T1||/||T2|| : 0.3352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.209678 |
| 1 3 | 5 1 | 22 | | 0.065575 |
| 3 1 | 1 2 | 6 | | -0.117264 |
| 3 1 | 1 3 | 11 | | -0.135080 |
| 3 1 | 2 3 | 12 | | -0.089121 |
| 4 2 | 1 1 | 16 | | 0.065575 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.480721 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.363798 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.656322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.063560
Printed all double excitations greater than 0.189631
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= 0.499481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260029 7.075756
2 0.499513 13.592451
Converged root to diff. -0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.540932313487886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9077 %
Double Excitation Contribution (+/-): 0.1760 % / 0.9163 %
||T1||/||T2|| : 9.5157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.974593 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.026698 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.044549 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.021490 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.022621 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.034235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3469 %
Double Excitation Contribution (+/-): 0.4946 % / 2.1585 %
||T1||/||T2|| : 6.0574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.964648 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.056401 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.056577 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.064347 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.039443 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.043760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.197329
Printed all double excitations greater than 0.032577
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.260029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260712 7.094347
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.260712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260711 7.094309
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.779734632463317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9194 %
Double Excitation Contribution (+/-): 0.1743 % / 0.9062 %
||T1||/||T2|| : 9.5678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.974572 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.026638 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.044164 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.021284 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.022450 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.033839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198916
Printed all double excitations greater than 0.020790
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.791669
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4345604268 11.8249907364
2 0.4383250319 11.9274308514
3 0.7106221116 19.3370113082
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.605885278918933
@@ 4 2 -112.602120673848887
@@ 4 3 -112.329823594081759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7529 %
Double Excitation Contribution : 5.2471 %
||T1||/||T2|| : 4.2495
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 | 12 | | -0.676079 |
| 3 2 | 1 1 | 7 | | 0.676079 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.081987 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.081987 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.081987 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.081987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.194682
Printed all double excitations greater than 0.045813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6629 %
Double Excitation Contribution : 8.3371 %
||T1||/||T2|| : 3.3158
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 | 12 | | 0.666036 |
| 3 2 | 1 1 | 7 | | 0.666036 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.131432 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.098255 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.086657 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.086657 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.098255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.191481
Printed all double excitations greater than 0.057748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9240 %
Double Excitation Contribution : 98.0760 %
||T1||/||T2|| : 0.1401
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 | 12 | | 0.072397 |
| 3 2 | 1 1 | 7 | | 0.072397 |
| 4 1 | 1 2 | 3 | | 0.035037 |
| 4 1 | 1 3 | 5 | | -0.084026 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.314916 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.314916 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.832149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.027742
Printed all double excitations greater than 0.198067
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.710622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434677 11.828166
2 0.438528 11.932964
3 0.712931 19.399849
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.712931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434674 11.828076
2 0.438523 11.932813
3 0.712868 19.398116
Converged root to diff. 0.000064 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.327578050483751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7902 %
Double Excitation Contribution : 5.2098 %
||T1||/||T2|| : 4.2655
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 | 12 | | -0.676207 |
| 3 2 | 1 1 | 7 | | 0.676207 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.081537 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.081537 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.081537 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.081537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.194721
Printed all double excitations greater than 0.045650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7295 %
Double Excitation Contribution : 8.2705 %
||T1||/||T2|| : 3.3303
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 | 12 | | 0.666275 |
| 3 2 | 1 1 | 7 | | 0.666275 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.130386 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.097816 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.086327 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.086327 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.097816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.191551
Printed all double excitations greater than 0.057517
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9011 %
Double Excitation Contribution : 98.0989 %
||T1||/||T2|| : 0.1392
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 | 12 | | 0.071371 |
| 3 2 | 1 1 | 7 | | 0.071371 |
| 4 1 | 1 2 | 3 | | 0.035166 |
| 4 1 | 1 3 | 5 | | -0.084451 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.314889 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.314889 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.831953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.027576
Printed all double excitations greater than 0.198090
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= 0.438523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435038 11.837983
2 0.439125 11.949189
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= 0.439125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435037 11.837963
2 0.439123 11.949157
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.601322250282422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8980 %
Double Excitation Contribution : 5.1020 %
||T1||/||T2|| : 4.3128
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 | 12 | | -0.676586 |
| 3 2 | 1 1 | 7 | | 0.676586 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.080237 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.080237 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.080237 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.080237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.194831
Printed all double excitations greater than 0.045175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9208 %
Double Excitation Contribution : 8.0792 %
||T1||/||T2|| : 3.3730
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 | 12 | | 0.666960 |
| 3 2 | 1 1 | 7 | | 0.666960 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.127325 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.096581 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.085407 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.085407 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.096581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.191751
Printed all double excitations greater than 0.056848
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.435037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435042 11.838098
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.605403594266491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8980 %
Double Excitation Contribution : 5.1020 %
||T1||/||T2|| : 4.3128
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 | 12 | | -0.676586 |
| 3 2 | 1 1 | 7 | | 0.676586 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.080237 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.080237 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.080237 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.080237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.194831
Printed all double excitations greater than 0.045175
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.749032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4047452198 11.0136776819
2 0.4247593004 11.5582885193
3 0.6651633161 18.1000145556
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.635700485973629
@@ 4 2 -112.615686405353969
@@ 4 3 -112.375282389671980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7749 %
Double Excitation Contribution (+/-): 0.1515 % / 1.0736 %
||T1||/||T2|| : 8.9791
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 | 12 | | 0.688023 |
| 3 2 | 1 1 | 7 | | 0.688023 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.038302 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.029078 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.029078 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.038302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8178 %
Double Excitation Contribution (+/-): 0.1800 % / 2.0022 %
||T1||/||T2|| : 6.6951
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 | 12 | | -0.686935 |
| 3 2 | 1 1 | 7 | | 0.686935 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.070287 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.047234 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.031601 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.031601 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.047234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197806
Printed all double excitations greater than 0.029545
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.2352 %
Double Excitation Contribution (+/-): 7.8997 % / 87.8651 %
||T1||/||T2|| : 0.2103
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 | 12 | | -0.141488 |
| 3 2 | 1 1 | 7 | | 0.141488 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.317470 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.260540 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.317470 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.765157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.041159
Printed all double excitations greater than 0.195719
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.665163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404797 11.015088
2 0.424950 11.563467
3 0.667591 18.166063
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.667591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404799 11.015128
2 0.424949 11.563450
3 0.667522 18.164209
Converged root to diff. 0.000068 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.372923278407583
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7831 %
Double Excitation Contribution (+/-): 0.1511 % / 1.0658 %
||T1||/||T2|| : 9.0099
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 | 12 | | 0.688043 |
| 3 2 | 1 1 | 7 | | 0.688043 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.038087 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.028867 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.028867 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.038087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198779
Printed all double excitations greater than 0.022062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8377 %
Double Excitation Contribution (+/-): 0.1794 % / 1.9829 %
||T1||/||T2|| : 6.7266
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 | 12 | | -0.687002 |
| 3 2 | 1 1 | 7 | | 0.687002 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.069660 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.046992 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.031413 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.031413 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.046992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197826
Printed all double excitations greater than 0.029409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1199 %
Double Excitation Contribution (+/-): 7.8890 % / 87.9911 %
||T1||/||T2|| : 0.2073
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 | 12 | | -0.139573 |
| 3 2 | 1 1 | 7 | | 0.139573 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.317230 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.260324 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.317230 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.765792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.040595
Printed all double excitations greater than 0.195837
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= 0.424949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404944 11.019095
2 0.425446 11.576962
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= 0.425446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404945 11.019101
2 0.425445 11.576961
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 -112.615000221263827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8043 %
Double Excitation Contribution (+/-): 0.1502 % / 1.0455 %
||T1||/||T2|| : 9.0902
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 | 12 | | 0.688106 |
| 3 2 | 1 1 | 7 | | 0.688106 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.037491 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.028347 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.028347 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.037491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198801
Printed all double excitations greater than 0.021870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8888 %
Double Excitation Contribution (+/-): 0.1779 % / 1.9333 %
||T1||/||T2|| : 6.8093
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 | 12 | | -0.687168 |
| 3 2 | 1 1 | 7 | | 0.687168 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.068057 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.046326 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.031009 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.031009 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.046326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197878
Printed all double excitations greater than 0.029060
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.404945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404958 11.019474
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 -112.635487477065396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8056 %
Double Excitation Contribution (+/-): 0.1501 % / 1.0443 %
||T1||/||T2|| : 9.0953
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 | 12 | | 0.688111 |
| 3 2 | 1 1 | 7 | | 0.688111 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.037459 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.028318 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.028318 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.037459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198802
Printed all double excitations greater than 0.021858
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.7422687780
Total MP2 energy: -113.0209095083
Total CC2 energy: -113.0259380133
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4554407 | 12.39317 | 99957.687 | 97.42 |
| ^1A1 | 2 | 0.5755942 | 15.66272 | 126328.326 | 96.22 |
| ^1A1 | 3 | 0.6280526 | 17.09018 | 137841.602 | 96.08 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3766238 | 10.24845 | 82659.365 | 99.30 |
| ^3A1 | 2 | 0.4121793 | 11.21597 | 90462.893 | 99.21 |
| ^3A1 | 3 | 0.5573606 | 15.16655 | 122326.510 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3576558 | 9.73231 | 78496.375 | 96.66 |
| ^1B1 | 2 | 0.5598721 | 15.23489 | 122877.713 | 93.99 |
| ^1B1 | 3 | 0.7270858 | 19.78501 | 159576.894 | 96.55 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2636034 | 7.17301 | 57854.266 | 99.39 |
| ^3B1 | 2 | 0.4988102 | 13.57332 | 109476.186 | 98.38 |
| ^3B1 | 3 | 0.6993472 | 19.03021 | 153488.974 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3576558 | 9.73231 | 78496.375 | 96.66 |
| ^1B2 | 2 | 0.5598721 | 15.23489 | 122877.713 | 93.99 |
| ^1B2 | 3 | 0.7270858 | 19.78501 | 159576.894 | 96.55 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2636034 | 7.17301 | 57854.266 | 99.39 |
| ^3B2 | 2 | 0.4988102 | 13.57332 | 109476.186 | 98.38 |
| ^3B2 | 3 | 0.6993472 | 19.03021 | 153488.974 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4434976 | 12.06818 | 97336.462 | 97.11 |
| ^1A2 | 2 | 0.4554398 | 12.39315 | 99957.483 | 96.50 |
| ^1A2 | 3 | 0.9247975 | 25.16502 | 202969.580 | 94.55 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4121776 | 11.21592 | 90462.525 | 99.21 |
| ^3A2 | 2 | 0.4409037 | 11.99760 | 96767.177 | 99.00 |
| ^3A2 | 3 | 0.9175411 | 24.96756 | 201376.985 | 98.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.5704972756
2 ^1A1 -112.4503438012
3 ^1A1 -112.3978854587
1 ^3A1 -112.6493142289
2 ^3A1 -112.6137587418
3 ^3A1 -112.4685774180
1 ^1B1 -112.6682822081
2 ^1B1 -112.4660659538
3 ^1B1 -112.2988521781
1 ^3B1 -112.7623345795
2 ^3B1 -112.5271278037
3 ^3B1 -112.3265907858
1 ^1B2 -112.6682822081
2 ^1B2 -112.4660659538
3 ^1B2 -112.2988521781
1 ^3B2 -112.7623345795
2 ^3B2 -112.5271278037
3 ^3B2 -112.3265907858
1 ^1A2 -112.5824404580
2 ^1A2 -112.5704982034
3 ^1A2 -112.1011405526
1 ^3A2 -112.6137604159
2 ^3A2 -112.5850343075
3 ^3A2 -112.1083969495
Total SCF energy: -112.7422687780
Total RSTAR energy: -113.0259380133
Total CCSD energy: -113.0303689206
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4399190 | 11.97081 | 96551.070 | 95.20 |
| ^1A1 | 2 | 0.5767349 | 15.69375 | 126578.674 | 94.41 |
| ^1A1 | 3 | 0.6312823 | 17.17806 | 138550.442 | 93.73 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3660680 | 9.96122 | 80342.637 | 99.16 |
| ^3A1 | 2 | 0.4033309 | 10.97519 | 88520.898 | 98.97 |
| ^3A1 | 3 | 0.5553202 | 15.11103 | 121878.688 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3545128 | 9.64678 | 77806.560 | 94.59 |
| ^1B1 | 2 | 0.5555535 | 15.11738 | 121929.893 | 89.32 |
| ^1B1 | 3 | 0.7196126 | 19.58165 | 157936.705 | 94.34 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2630785 | 7.15873 | 57739.057 | 99.08 |
| ^3B1 | 2 | 0.4994489 | 13.59070 | 109616.363 | 98.19 |
| ^3B1 | 3 | 0.6900482 | 18.77717 | 151448.073 | 97.04 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3545128 | 9.64678 | 77806.560 | 94.59 |
| ^1B2 | 2 | 0.5555535 | 15.11738 | 121929.893 | 89.32 |
| ^1B2 | 3 | 0.7196126 | 19.58165 | 157936.705 | 94.34 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2630785 | 7.15873 | 57739.057 | 99.08 |
| ^3B2 | 2 | 0.4994489 | 13.59070 | 109616.363 | 98.19 |
| ^3B2 | 3 | 0.6900482 | 18.77717 | 151448.073 | 97.04 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4349851 | 11.83655 | 95468.189 | 95.67 |
| ^1A2 | 2 | 0.4399188 | 11.97080 | 96551.025 | 93.16 |
| ^1A2 | 3 | 0.7916689 | 21.54241 | 173751.236 | 1.82 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4033324 | 10.97523 | 88521.229 | 98.97 |
| ^3A2 | 2 | 0.4261522 | 11.59619 | 93529.604 | 98.26 |
| ^3A2 | 3 | 0.7490321 | 20.38220 | 164393.548 | 2.43 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.5904498713
2 ^1A1 -112.4536340397
3 ^1A1 -112.3990866516
1 ^3A1 -112.6643009281
2 ^3A1 -112.6270380285
3 ^3A1 -112.4750487513
1 ^1B1 -112.6758561467
2 ^1B1 -112.4748154456
3 ^1B1 -112.3107563368
1 ^3B1 -112.7672904180
2 ^3B1 -112.5309200177
3 ^3B1 -112.3403207205
1 ^1B2 -112.6758561467
2 ^1B2 -112.4748154456
3 ^1B2 -112.3107563368
1 ^3B2 -112.7672904180
2 ^3B2 -112.5309200177
3 ^3B2 -112.3403207205
1 ^1A2 -112.5953838410
2 ^1A2 -112.5904500782
3 ^1A2 -112.2387000326
1 ^3A2 -112.6270365214
2 ^3A2 -112.6042166834
3 ^3A2 -112.2813367948
Total SCF energy: -112.7422687780
Total RSTAR energy: -113.0303689206
Total CC3 energy: -113.0404457057
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4391249 | 11.94920 | 96376.764 | 94.42 |
| ^1A1 | 2 | 0.5713317 | 15.54673 | 125392.816 | 93.32 |
| ^1A1 | 3 | 0.6247552 | 17.00045 | 137117.914 | 91.80 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3688791 | 10.03771 | 80959.601 | 99.03 |
| ^3A1 | 2 | 0.4049554 | 11.01940 | 88877.427 | 98.81 |
| ^3A1 | 3 | 0.5489456 | 14.93757 | 120479.639 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3514406 | 9.56318 | 77132.293 | 93.59 |
| ^1B1 | 2 | 0.5499839 | 14.96582 | 120707.511 | 84.05 |
| ^1B1 | 3 | 0.7175667 | 19.52598 | 157487.686 | 89.40 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2607111 | 7.09431 | 57219.466 | 98.92 |
| ^3B1 | 2 | 0.4995134 | 13.59245 | 109630.517 | 97.35 |
| ^3B1 | 3 | 0.6507341 | 17.70738 | 142819.635 | 10.10 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3514406 | 9.56318 | 77132.293 | 93.59 |
| ^1B2 | 2 | 0.5499839 | 14.96582 | 120707.511 | 84.05 |
| ^1B2 | 3 | 0.7175667 | 19.52598 | 157487.686 | 89.40 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2607111 | 7.09431 | 57219.466 | 98.92 |
| ^3B2 | 2 | 0.4995134 | 13.59245 | 109630.517 | 97.35 |
| ^3B2 | 3 | 0.6507341 | 17.70738 | 142819.635 | 10.10 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4350421 | 11.83810 | 95480.706 | 94.90 |
| ^1A2 | 2 | 0.4391235 | 11.94916 | 96376.458 | 91.92 |
| ^1A2 | 3 | 0.7128677 | 19.39812 | 156456.364 | 1.90 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4049582 | 11.01947 | 88878.057 | 98.81 |
| ^3A2 | 2 | 0.4254455 | 11.57696 | 93374.490 | 97.89 |
| ^3A2 | 3 | 0.6675224 | 18.16421 | 146504.237 | 4.12 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.6013208548
2 ^1A1 -112.4691139919
3 ^1A1 -112.4156905156
1 ^3A1 -112.6715666182
2 ^3A1 -112.6354903471
3 ^3A1 -112.4915000724
1 ^1B1 -112.6890051166
2 ^1B1 -112.4904618148
3 ^1B1 -112.3228790056
1 ^3B1 -112.7797346325
2 ^3B1 -112.5409323135
3 ^3B1 -112.3897115632
1 ^1B2 -112.6890051166
2 ^1B2 -112.4904618148
3 ^1B2 -112.3228790056
1 ^3B2 -112.7797346325
2 ^3B2 -112.5409323135
3 ^3B2 -112.3897115632
1 ^1A2 -112.6054035943
2 ^1A2 -112.6013222503
3 ^1A2 -112.3275780505
1 ^3A2 -112.6354874771
2 ^3A2 -112.6150002213
3 ^3A2 -112.3729232784
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 837.611 130.311
Date and time (Linux) : Wed Oct 9 14:41:50 2019
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 minutes 58 seconds
Total wall time used in DALTON: 2 minutes 10 seconds
Date and time (Linux) : Wed Oct 9 14:41:50 2019
Host name : nazare087.cluster
Reference in New Issue Copy Permalink