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BSE-PES/Data/diatomics/HCl/DZ-FC/hcl_hcl-23.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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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) : Thu Jan 16 08:08:33 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/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
5 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=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 2.300
*******************************************************************
*********** 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: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/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
----------------------------
17 : 0.00000000 0.00000000 0.06443056 Isotope 1
1 : 0.00000000 0.00000000 -2.23556944 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
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
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
----------------------------------------------------------------------
H 1 1.0000 7 5 [4s1p|2s1p]
Cl 1 17.0000 42 19 [12s8p1d|4s3p1d]
----------------------------------------------------------------------
total: 2 18.0000 49 24
----------------------------------------------------------------------
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
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.2355694403
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0644305597
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 1.217108 0.000000
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.217108
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.451120 0.000000 1.000000 0.000000
IC 1.451120 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 348268.19 MHz ( 11.616976 cm-1)
@ Nuclear repulsion energy : 7.391304347826 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 13 5 5 1
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H pz 5
4 Cl s 6
5 Cl s 7
6 Cl s 8
7 Cl s 9
8 Cl pz 12
9 Cl pz 15
10 Cl pz 18
11 Cl dxx 19
12 Cl dyy 22
13 Cl dzz 24
Symmetry B1 ( 2)
14 H px 3
15 Cl px 10
16 Cl px 13
17 Cl px 16
18 Cl dxz 21
Symmetry B2 ( 3)
19 H py 4
20 Cl py 11
21 Cl py 14
22 Cl py 17
23 Cl dyz 23
Symmetry A2 ( 4)
24 Cl dxy 20
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 -1.14024993 -2.89822604 -9.66744146
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 10804 ( 23.9% )
HERMIT - Megabytes written: 0.131
Total CPU time used in HERMIT: 0.06 seconds
Total wall time used in HERMIT: 0.03 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
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
-104.884373 -10.689213 -8.073058 -2.504911 -0.694793
-0.278005 -0.222224 -0.110989 -0.018582
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 16 08:08:33 2020
Host name : nazare094.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 18
@ 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 24 | 13 5 5 1
@ Number of basis functions 24 | 13 5 5 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 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 18 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 -459.993831472 1.18D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003186
@ MULPOP H 0.09; Cl -0.09;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.080532280 2.43D-01 -8.67D-02 5 2 2 0
Virial theorem: -V/T = 1.999422
@ MULPOP H 0.09; Cl -0.09;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.086457366 6.71D-02 -5.93D-03 5 2 2 0
Virial theorem: -V/T = 2.000085
@ MULPOP H 0.11; Cl -0.11;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.087014035 1.56D-02 -5.57D-04 5 2 2 0
Virial theorem: -V/T = 1.999901
@ MULPOP H 0.14; Cl -0.14;
-----------------------------------------------------------------------------
@ 5 -460.087057325 2.35D-03 -4.33D-05 5 2 2 0
Virial theorem: -V/T = 1.999918
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 6 -460.087058111 5.87D-04 -7.86D-07 5 2 2 0
Virial theorem: -V/T = 1.999919
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 7 -460.087058147 9.87D-05 -3.57D-08 5 2 2 0
Virial theorem: -V/T = 1.999921
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 8 -460.087058148 1.27D-05 -1.41D-09 5 2 2 0
Virial theorem: -V/T = 1.999920
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 9 -460.087058148 9.10D-07 -2.01D-11 5 2 2 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -460.087058148086 9.10D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Number of electrons : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.84391769 -10.56826735 -8.03738404 -1.12550812 -0.63267944
0.16206367 0.48923908 0.72359688 0.92007708 0.97984485
1.38107421 2.52533447 3.24525659
2 B1 -8.03319919 -0.47309841 0.74957656 0.87538540 1.74173796
3 B2 -8.03319919 -0.47309841 0.74957656 0.87538540 1.74173796
4 A2 0.97984485
E(LUMO) : 0.16206367 au (symmetry 1)
- E(HOMO) : -0.47309841 au (symmetry 3)
------------------------------------------
gap : 0.63516208 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.030 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.087058148086
@ Nuclear repulsion: 7.391304347826
@ Electronic energy: -467.478362495912
@ Final gradient norm: 0.000000910443
Date and time (Linux) : Thu Jan 16 08:08:33 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s 0.0000 0.0005 -0.0016 0.3501 0.6407 -0.2770 -1.6661
2 H :s -0.0001 -0.0013 0.0014 -0.1587 -0.2252 -1.5379 1.5680
3 H :pz 0.0000 0.0005 -0.0005 0.0336 0.0312 -0.0045 0.0687
4 Cl :s 1.0000 0.0000 0.0000 -0.0001 0.0027 -0.0195 -0.0152
5 Cl :s 0.0001 -1.0016 0.0051 -0.0056 0.0107 -0.1128 -0.0907
6 Cl :s 0.0008 -0.0096 -0.0030 0.9121 -0.2960 0.1041 -0.1023
7 Cl :s 0.0003 -0.0003 0.0007 -0.0418 -0.1599 1.0882 0.1992
8 Cl :pz -0.0000 0.0058 1.0000 0.0095 0.0124 0.0067 0.0340
9 Cl :pz 0.0001 0.0018 0.0000 -0.1074 -0.7639 -0.3933 0.0386
10 Cl :pz -0.0001 -0.0016 -0.0011 0.0431 0.1013 -0.6899 -0.5444
11 Cl :dxx -0.0003 0.0028 0.0005 -0.0030 -0.0123 -0.0098 0.0874
12 Cl :dyy -0.0003 0.0028 0.0005 -0.0030 -0.0123 -0.0098 0.0874
13 Cl :dzz -0.0003 0.0024 0.0003 0.0097 0.0375 -0.0421 -0.2536
Orbital 8 9 10 11 12 13
1 H :s 0.0774 0.4073 0.0000 1.6466 2.0254 -0.6325
2 H :s -0.1674 -1.8114 -0.0000 -0.8149 -0.4148 0.8068
3 H :pz -0.1481 -0.2216 0.0000 -0.2880 1.6268 -0.3096
4 Cl :s 0.1054 -0.1807 -0.0000 0.0645 0.0102 0.0119
5 Cl :s 0.6723 -1.1823 -0.0000 0.4129 0.0228 -0.5560
6 Cl :s 1.6071 -2.7353 -0.0000 0.8282 -0.2841 -3.5471
7 Cl :s -2.3029 4.6712 0.0000 -1.5315 -1.0045 -0.6025
8 Cl :pz 0.1301 0.1154 0.0000 -0.0657 0.2453 -0.0747
9 Cl :pz 1.3363 1.0824 -0.0000 -0.3563 1.6517 -0.4997
10 Cl :pz -1.5712 -1.8669 -0.0000 0.8927 -0.2988 0.4786
11 Cl :dxx 0.1165 -0.1815 -0.5000 0.3466 0.2837 1.0472
12 Cl :dyy 0.1165 -0.1815 0.5000 0.3466 0.2837 1.0472
13 Cl :dzz 0.2383 -0.1728 -0.0000 -0.4449 -0.6101 1.2000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px -0.0001 -0.0254 -0.0420 -0.3191 1.0583
2 Cl :px -0.9999 0.0012 -0.1914 0.0126 -0.0022
3 Cl :px 0.0024 -0.9686 -1.8064 0.1672 -0.1026
4 Cl :px -0.0006 -0.0283 2.0711 -0.0677 -0.1891
5 Cl :dxz 0.0002 0.0170 0.0439 0.8465 0.6497
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py -0.0001 -0.0254 -0.0420 -0.3191 1.0583
2 Cl :py -0.9999 0.0012 -0.1914 0.0126 -0.0022
3 Cl :py 0.0024 -0.9686 -1.8064 0.1672 -0.1026
4 Cl :py -0.0006 -0.0283 2.0711 -0.0677 -0.1891
5 Cl :dyz 0.0002 0.0170 0.0439 0.8465 0.6497
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Cl :dxy 1.0000
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Thu Jan 16 08:08:33 2020
Host name : nazare094.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 -104.8439
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5683
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0374
Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0332
Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0332
In total frozen-core per symmetry-class: 3 1 1 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 529
Total number of amplitudes in ccsd : 551
Iter. 1: Coupled cluster MP2 energy : -460.2340877673603927
Iter. 1: Coupled cluster CC2 energy : -460.2340833424146354
Iter. 2: Coupled cluster CC2 energy : -460.2344357231345953
Iter. 3: Coupled cluster CC2 energy : -460.2344569359557909
Iter. 4: Coupled cluster CC2 energy : -460.2344560674641230
Iter. 5: Coupled cluster CC2 energy : -460.2344558720486702
Iter. 6: Coupled cluster CC2 energy : -460.2344559008300848
Iter. 7: Coupled cluster CC2 energy : -460.2344559014974834
CC2 energy converged to within 0.10D-07 is -460.234455901497
Final 2-norm of the CC vector function: 8.69550805D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0870581481
Total MP2 energy: -460.2340877674
Total CC2 energy: -460.2344559015
+--------------------------------------------+
! 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: 551
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5125627030 13.9475406431
2 0.8056354439 21.9224555980
3 0.8575057117 23.3339173839
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.721893198495138
@@ 1 2 -459.428820457566019
@@ 1 3 -459.376950189774561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5673 %
Double Excitation Contribution : 2.4327 %
||T1||/||T2|| : 6.3330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.978095 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.045953 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.052060 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.051241 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.039940 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | 0.035145 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.039940 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | 0.035145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197552
Printed all double excitations greater than 0.031194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7142 %
Double Excitation Contribution : 2.2858 %
||T1||/||T2|| : 6.5382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.924545 |
| 2 2 | 2 1 | 18 | | 0.234074 |
| 3 3 | 2 1 | 21 | | 0.234083 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.044562 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.033479 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.040502 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.040503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197701
Printed all double excitations greater than 0.030238
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6876 %
Double Excitation Contribution : 1.3124 %
||T1||/||T2|| : 8.6716
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 | 17 | | -0.702334 |
| 3 3 | 1 1 | 20 | | 0.702332 |
+-----------------------------------------------------------------------------+
| 4 2 3 1 | 1 1 1 1 | 15 1 | 359 | -0.029058 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | 395 | 0.029057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.198683
Printed all double excitations greater than 0.022912
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4205196976 11.4429230599
2 0.6975814630 18.9821572087
3 0.7523867846 20.4734858701
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.813936203873880
@@ 1 2 -459.536874438450695
@@ 1 3 -459.482069116902778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4787 %
Double Excitation Contribution (+/-): 0.1405 % / 0.3808 %
||T1||/||T2|| : 13.8134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.955159 |
| 1 1 | 2 2 | 10 | | 0.233995 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.016650 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.020951 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.018091 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.018091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199478
Printed all double excitations greater than 0.014441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4971 %
Double Excitation Contribution (+/-): 0.1252 % / 0.3777 %
||T1||/||T2|| : 14.0657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | -0.230909 |
| 1 1 | 2 2 | 10 | | 0.947436 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (+) 46 | 0.014369 |
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | -0.016727 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.017317 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.014499 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.017931 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.017931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.199496
Printed all double excitations greater than 0.014183
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7147 %
Double Excitation Contribution (+/-): 0.0722 % / 0.2131 %
||T1||/||T2|| : 18.6949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.364164 |
| 1 1 | 3 2 | 11 | | -0.204833 |
| 2 2 | 1 1 | 17 | | 0.626544 |
| 3 3 | 1 1 | 20 | | 0.626538 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.012535 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.010740 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.010740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199714
Printed all double excitations greater than 0.010683
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3284279770 8.9369798663
2 0.6190406374 16.8449526257
3 0.8269449920 22.5023178986
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.906027924541149
@@ 2 2 -459.615415264101955
@@ 2 3 -459.407510909467874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5506 %
Double Excitation Contribution : 2.4494 %
||T1||/||T2|| : 6.3108
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 | 7 | | 0.975550 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.061279 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.037072 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.042921 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.036312 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.041700 |
| 1 1 2 1 | 5 7 1 2 | 11 15 | 221 | -0.033000 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.033000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197535
Printed all double excitations greater than 0.031301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5510 %
Double Excitation Contribution : 2.4490 %
||T1||/||T2|| : 6.3114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.973325 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.033935 |
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.046894 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.042750 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.044665 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.032641 |
| 1 1 2 1 | 6 7 1 2 | 12 15 | 222 | -0.032583 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.032583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197536
Printed all double excitations greater than 0.031298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8856 %
Double Excitation Contribution : 2.1144 %
||T1||/||T2|| : 6.8040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.984143 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.034900 |
| 2 1 1 1 | 2 6 1 2 | 2 14 | 197 | 0.030302 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | 0.034819 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.034458 |
| 1 1 2 1 | 7 7 1 2 | 13 15 | 223 | -0.032132 |
| 1 3 2 3 | 5 2 1 1 | 11 21 | 311 | 0.032132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.197874
Printed all double excitations greater than 0.029082
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3037393467 8.2651680637
2 0.5873010972 15.9812758026
3 0.7979412859 21.7130869069
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.930716554761375
@@ 2 2 -459.647154804305956
@@ 2 3 -459.436514615624674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3186 %
Double Excitation Contribution (+/-): 0.1726 % / 0.5087 %
||T1||/||T2|| : 12.0731
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 | 7 | | 0.973601 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.027522 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | 0.017535 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.017638 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.017276 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.023806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.016509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3011 %
Double Excitation Contribution (+/-): 0.1859 % / 0.5130 %
||T1||/||T2|| : 11.9195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.973248 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.018628 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.016827 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.023875 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.020449 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.019274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.199300
Printed all double excitations greater than 0.016720
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4469 %
Double Excitation Contribution (+/-): 0.1344 % / 0.4187 %
||T1||/||T2|| : 13.4095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.978895 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.015260 |
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.016913 |
| 1 1 2 1 | 7 7 1 2 | 13 15 | (-) 223 | -0.015396 |
| 1 3 2 3 | 5 2 1 1 | 11 21 | (-) 311 | 0.015396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.199446
Printed all double excitations greater than 0.014874
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3284279770 8.9369798663
2 0.6190406374 16.8449526257
3 0.8269449920 22.5023178986
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.906027924541206
@@ 3 2 -459.615415264101955
@@ 3 3 -459.407510909467874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5506 %
Double Excitation Contribution : 2.4494 %
||T1||/||T2|| : 6.3108
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 | 8 | | 0.975550 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.042921 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.037072 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.033000 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.061279 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.036312 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.041700 |
| 3 2 1 2 | 3 1 1 1 | 3 17 | 243 | 0.033000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197535
Printed all double excitations greater than 0.031301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5510 %
Double Excitation Contribution : 2.4490 %
||T1||/||T2|| : 6.3114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.973325 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.044665 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.032641 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.042750 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.032583 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.033935 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.046894 |
| 3 2 1 2 | 1 1 2 1 | 4 17 | 244 | 0.032583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197536
Printed all double excitations greater than 0.031298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8856 %
Double Excitation Contribution : 2.1144 %
||T1||/||T2|| : 6.8040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.984143 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 7 2 2 | 6 15 | 216 | 0.030302 |
| 1 1 3 1 | 8 1 1 2 | 15 9 | 135 | 0.032132 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | -0.034900 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | 0.034819 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.034458 |
| 3 2 1 2 | 2 1 2 1 | 5 17 | 245 | 0.032132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.197874
Printed all double excitations greater than 0.029082
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3037393467 8.2651680637
2 0.5873010972 15.9812758026
3 0.7979412859 21.7130869069
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.930716554761375
@@ 3 2 -459.647154804305956
@@ 3 3 -459.436514615624674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3186 %
Double Excitation Contribution (+/-): 0.1726 % / 0.5087 %
||T1||/||T2|| : 12.0731
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 | 8 | | 0.973601 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.017638 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.027522 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.017276 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.023806 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | -0.017535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.016509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3011 %
Double Excitation Contribution (+/-): 0.1859 % / 0.5130 %
||T1||/||T2|| : 11.9195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.973248 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.023875 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.020449 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.019274 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.016827 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.018628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.199300
Printed all double excitations greater than 0.016720
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4469 %
Double Excitation Contribution (+/-): 0.1344 % / 0.4187 %
||T1||/||T2|| : 13.4095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.978895 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 1 1 2 | 15 9 | (-) 135 | 0.015396 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.015260 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | 0.016913 |
| 3 2 1 2 | 2 1 2 1 | 5 17 | (-) 245 | 0.015396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.199446
Printed all double excitations greater than 0.014874
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.120
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8566194485 23.3098009335
2 0.8575058543 23.3339212629
3 0.9204754478 25.0474110664
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.377836453046939
@@ 4 2 -459.376950047224682
@@ 4 3 -459.313980453681665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5355 %
Double Excitation Contribution : 1.4645 %
||T1||/||T2|| : 8.2026
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 | 6 | | -0.701806 |
| 3 2 | 1 1 | 3 | | 0.701806 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.029034 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.029034 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.029034 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.029034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198530
Printed all double excitations greater than 0.024203
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5253 %
Double Excitation Contribution : 1.4747 %
||T1||/||T2|| : 8.1738
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 | 6 | | 0.701756 |
| 3 2 | 1 1 | 3 | | 0.701756 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.029032 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.029032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198520
Printed all double excitations greater than 0.024287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5353 %
Double Excitation Contribution : 1.4647 %
||T1||/||T2|| : 8.2020
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 | 7 | | -0.701583 |
| 3 2 | 2 1 | 4 | | 0.701583 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | -0.030726 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.030726 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.030726 |
| 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | -0.030726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.198530
Printed all double excitations greater than 0.024205
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.521
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8181481452 22.2629435205
2 0.8595631075 23.3899019719
3 0.8828416710 24.0233439062
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.416307756267031
@@ 4 2 -459.374892793959589
@@ 4 3 -459.351614230495443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6260 %
Double Excitation Contribution (+/-): 0.0909 % / 0.2831 %
||T1||/||T2|| : 16.3218
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 | 6 | | 0.704346 |
| 3 2 | 1 1 | 3 | | 0.704346 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.013566 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.013566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199626
Printed all double excitations greater than 0.012231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5662 %
Double Excitation Contribution (+/-): 0.0861 % / 0.3477 %
||T1||/||T2|| : 15.1497
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 | 6 | | 0.705445 |
| 3 2 | 1 1 | 3 | | -0.705445 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.009968 |
| 3 2 1 1 | 1 1 2 1 | 4 1 | (-) 4 | -0.003008 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | 0.010155 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.004594 |
| 3 2 1 1 | 1 1 1 2 | 1 4 | (-) 46 | -0.003008 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | 0.005557 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | 0.004594 |
| 3 2 1 1 | 1 1 2 2 | 4 4 | (-) 49 | 0.003172 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | -0.003908 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | -0.002667 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.005557 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.010155 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.003908 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.002667 |
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | 0.006515 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.005630 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.008201 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.008626 |
| 1 2 3 1 | 5 1 1 1 | 12 1 | (-) 12 | 0.005016 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005942 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.008626 |
| 1 2 3 1 | 4 1 1 2 | 11 4 | (-) 56 | 0.003691 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003177 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.003691 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.006061 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.005688 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.003084 |
| 1 2 3 1 | 8 2 1 2 | 15 5 | (-) 75 | -0.003084 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.005942 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.008626 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.003691 |
| 3 1 1 2 | 2 1 2 1 | 5 7 | (-) 95 | -0.003084 |
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.006515 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | 0.005630 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | 0.008201 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.006061 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.005688 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.008626 |
| 3 1 1 2 | 1 6 2 1 | 4 12 | (-) 169 | -0.003691 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.003084 |
| 3 1 1 2 | 1 7 1 1 | 1 13 | (-) 181 | 0.005016 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | -0.003177 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | 0.003812 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.008541 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.008884 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.007116 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (+) 142 | -0.003433 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.006517 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.003356 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | 0.003812 |
| 4 1 2 2 | 1 7 1 1 | 7 13 | (-) 187 | 0.002985 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.005356 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | -0.005581 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.006132 |
| 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | -0.011210 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.007116 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.003356 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.003812 |
| 1 1 3 2 | 5 2 1 1 | 12 8 | (-) 117 | 0.002985 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.003812 |
| 1 1 3 2 | 1 3 1 1 | 8 9 | (-) 128 | -0.002876 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 129 | 0.004239 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | -0.007808 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 132 | 0.004570 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | -0.004626 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 143 | 0.004239 |
| 1 1 3 2 | 2 4 1 1 | 9 10 | (-) 144 | -0.002875 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | 0.003568 |
| 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | -0.005356 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.005356 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (+) 158 | 0.006685 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | -0.007808 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | 0.003568 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | 0.005581 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | -0.005581 |
| 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | 0.005356 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.005581 |
| 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | 0.011210 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | -0.006132 |
| 1 1 3 2 | 1 7 1 1 | 8 13 | (+) 188 | -0.003637 |
| 1 1 3 2 | 1 7 1 1 | 8 13 | (-) 188 | 0.004570 |
| 1 1 3 2 | 2 7 1 1 | 9 13 | (+) 189 | 0.003976 |
| 1 1 3 2 | 3 7 1 1 | 10 13 | (+) 190 | -0.003740 |
| 1 1 3 2 | 5 7 1 1 | 12 13 | (-) 192 | 0.003213 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | 0.008669 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | 0.004066 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | -0.005942 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 274 | -0.008669 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 282 | 0.004066 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | (+) 323 | -0.003022 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003219 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.004348 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.004179 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.004367 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | -0.008669 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | 0.003192 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.002852 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.010726 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.005360 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | (+) 302 | -0.003737 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.002654 |
| 3 1 2 1 | 3 6 1 2 | 5 14 | (-) 334 | -0.003250 |
| 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | -0.005942 |
| 3 1 2 1 | 1 7 1 2 | 3 15 | (-) 340 | -0.008669 |
| 3 1 2 1 | 1 8 1 2 | 3 16 | (-) 348 | 0.004066 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | -0.004066 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004728 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.003219 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.004348 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.004179 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.004367 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.003077 |
| 2 1 3 1 | 1 2 1 2 | 6 10 | (+) 303 | 0.004602 |
| 2 1 3 1 | 3 2 1 2 | 8 10 | (+) 305 | -0.003968 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.005582 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003192 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | -0.004728 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | -0.002852 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | -0.003077 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | -0.010726 |
| 4 2 1 2 | 1 3 2 1 | 2 19 | (+) 371 | 0.003968 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | 0.005360 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | (+) 368 | 0.003737 |
| 2 2 3 2 | 3 2 1 1 | 8 18 | (+) 369 | -0.004602 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | 0.005582 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | 0.002654 |
| 3 3 2 3 | 2 2 1 1 | 4 21 | (+) 389 | 0.003022 |
| 3 3 2 3 | 2 3 1 1 | 4 22 | (-) 397 | 0.003250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.199566
Printed all double excitations greater than 0.002635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6617 %
Double Excitation Contribution (+/-): 0.0777 % / 0.2606 %
||T1||/||T2|| : 17.1641
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 | 7 | | 0.701960 |
| 3 2 | 2 1 | 4 | | 0.701960 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.014587 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.014587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199661
Printed all double excitations greater than 0.011633
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 529
Total number of amplitudes in ccsd : 551
Iter. 1: Coupled cluster RSTAR energy : -460.2344559014974834
Iter. 1: Coupled cluster CCSD energy : -460.2472116894375631
Iter. 2: Coupled cluster CCSD energy : -460.2499930262366661
Iter. 3: Coupled cluster CCSD energy : -460.2501405131495176
Iter. 4: Coupled cluster CCSD energy : -460.2501426050953910
Iter. 5: Coupled cluster CCSD energy : -460.2501381107648513
Iter. 6: Coupled cluster CCSD energy : -460.2501388163011029
Iter. 7: Coupled cluster CCSD energy : -460.2501388073843032
CCSD energy converged to within 0.10D-07 is -460.250138807384
Final 2-norm of the CC vector function: 4.87884185D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0870581481
Total RSTAR energy: -460.2344559015
Total CCSD energy: -460.2501388074
+--------------------------------------------+
! 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: 551
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 0.5080528733 13.8248219356
2 0.7941449236 21.6097826340
3 0.8114763667 22.0813951908
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.742085934037732
@@ 1 2 -459.455993883802023
@@ 1 3 -459.438662440713529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1580 %
Double Excitation Contribution : 3.8420 %
||T1||/||T2|| : 5.0028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.970177 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.054865 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.070579 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.066259 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.044748 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.044748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196120
Printed all double excitations greater than 0.039202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9784 %
Double Excitation Contribution : 11.0216 %
||T1||/||T2|| : 2.8413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.388542 |
| 1 1 | 2 2 | 10 | | 0.773403 |
| 2 2 | 2 1 | 18 | | 0.221529 |
| 3 3 | 2 1 | 21 | | 0.221529 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.118973 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.103584 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.089985 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.103584 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.089985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.188657
Printed all double excitations greater than 0.066398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.9411 %
Double Excitation Contribution : 22.0589 %
||T1||/||T2|| : 1.8797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.678213 |
| 1 1 | 2 2 | 10 | | 0.501438 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.109429 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.111424 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.174311 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.150206 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.174311 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.150206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9174
Printed all single excitations greater than 0.176568
Printed all double excitations greater than 0.093934
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
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 0.4181541652 11.3785536475
2 0.6939834964 18.8842515567
3 0.7471397446 20.3307066486
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.831984642211751
@@ 1 2 -459.556155310955489
@@ 1 3 -459.502999062794458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2438 %
Double Excitation Contribution (+/-): 0.1448 % / 0.6114 %
||T1||/||T2|| : 11.4564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.954166 |
| 1 1 | 2 2 | 10 | | 0.235122 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.019762 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.026587 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.021307 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.021307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199242
Printed all double excitations greater than 0.017391
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2185 %
Double Excitation Contribution (+/-): 0.1312 % / 0.6503 %
||T1||/||T2|| : 11.2679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | -0.233379 |
| 1 1 | 2 2 | 10 | | 0.945884 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | -0.024065 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.022511 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.018202 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.022034 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.022034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199217
Printed all double excitations greater than 0.017680
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1800 %
Double Excitation Contribution (+/-): 0.1033 % / 0.7167 %
||T1||/||T2|| : 10.9977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.470372 |
| 2 2 | 1 1 | 17 | | 0.585578 |
| 3 3 | 1 1 | 20 | | 0.585576 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.026398 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.022773 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.022773 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.021823 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.021823 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.021823 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.021823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.199178
Printed all double excitations greater than 0.018111
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
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 0.3244591932 8.8289837660
2 0.6131069001 16.6834874197
3 0.8165601520 22.2197320263
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.925679614206672
@@ 2 2 -459.637031907310700
@@ 2 3 -459.433578655394570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1188 %
Double Excitation Contribution : 3.8812 %
||T1||/||T2|| : 4.9765
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 | 7 | | 0.967558 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.085854 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.063608 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.040494 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.047813 |
| 1 1 2 1 | 5 7 1 2 | 11 15 | 221 | -0.039542 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.039542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.196080
Printed all double excitations greater than 0.039402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0612 %
Double Excitation Contribution : 3.9388 %
||T1||/||T2|| : 4.9385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.965128 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.064898 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.052557 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.059744 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.048512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.196022
Printed all double excitations greater than 0.039693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8971 %
Double Excitation Contribution : 5.1029 %
||T1||/||T2|| : 4.3124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.967904 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.098460 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.053043 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | 0.049007 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.049409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.194830
Printed all double excitations greater than 0.045179
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
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 0.3013074665 8.1989932351
2 0.5832599686 15.8713111011
3 0.7891147048 21.4729034194
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.948831340927086
@@ 2 2 -459.666878838738796
@@ 2 3 -459.461024102535816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0481 %
Double Excitation Contribution (+/-): 0.1602 % / 0.7917 %
||T1||/||T2|| : 10.2009
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 | 7 | | 0.971787 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.037703 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.019766 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.027820 |
| 1 1 2 1 | 5 7 1 2 | 11 15 | (-) 221 | -0.019649 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | (-) 309 | 0.019649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199046
Printed all double excitations greater than 0.019513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0182 %
Double Excitation Contribution (+/-): 0.1690 % / 0.8129 %
||T1||/||T2|| : 10.0424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.971805 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | -0.022569 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.022101 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.028651 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.026121 |
| 1 1 2 1 | 6 7 1 2 | 12 15 | (-) 222 | -0.020352 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.020352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019818
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5649 %
Double Excitation Contribution (+/-): 0.1371 % / 1.2980 %
||T1||/||T2|| : 8.2874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.975445 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.063551 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.031214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198560
Printed all double excitations greater than 0.023959
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
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 0.3244591932 8.8289837660
2 0.6131069001 16.6834874197
3 0.8165601520 22.2197320263
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.925679614206672
@@ 3 2 -459.637031907310700
@@ 3 3 -459.433578655394570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1188 %
Double Excitation Contribution : 3.8812 %
||T1||/||T2|| : 4.9765
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 | 8 | | 0.967558 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.063608 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.039542 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.085854 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.040494 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.047813 |
| 3 2 1 2 | 3 1 1 1 | 3 17 | 243 | 0.039542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.196080
Printed all double excitations greater than 0.039402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0612 %
Double Excitation Contribution : 3.9388 %
||T1||/||T2|| : 4.9385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.965128 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.059744 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.048512 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.052557 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.064898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.196022
Printed all double excitations greater than 0.039693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8971 %
Double Excitation Contribution : 5.1029 %
||T1||/||T2|| : 4.3124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.967904 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.098460 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.053043 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | 0.049007 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.049409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.194830
Printed all double excitations greater than 0.045179
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
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 0.3013074665 8.1989932351
2 0.5832599686 15.8713111011
3 0.7891147048 21.4729034194
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.948831340927086
@@ 3 2 -459.666878838738796
@@ 3 3 -459.461024102535816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0481 %
Double Excitation Contribution (+/-): 0.1602 % / 0.7917 %
||T1||/||T2|| : 10.2009
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 | 8 | | 0.971787 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 1 1 2 | 13 9 | (-) 133 | 0.019649 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.037703 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.019766 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.027820 |
| 3 2 1 2 | 3 1 1 1 | 3 17 | (-) 243 | 0.019649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199046
Printed all double excitations greater than 0.019513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0182 %
Double Excitation Contribution (+/-): 0.1690 % / 0.8129 %
||T1||/||T2|| : 10.0424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.971805 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.022101 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.028651 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.026121 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.020352 |
| 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | -0.022569 |
| 3 2 1 2 | 1 1 2 1 | 4 17 | (-) 244 | 0.020352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019818
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5649 %
Double Excitation Contribution (+/-): 0.1371 % / 1.2980 %
||T1||/||T2|| : 8.2874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.975445 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.063551 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.031214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198560
Printed all double excitations greater than 0.023959
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
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 0.8486252173 23.0922668370
2 0.8490883673 23.1048697912
3 0.8871486365 24.1405423994
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.401513590129639
@@ 4 2 -459.401050440068843
@@ 4 3 -459.362990170875094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2512 %
Double Excitation Contribution : 9.7488 %
||T1||/||T2|| : 3.0426
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 | 6 | | 0.671616 |
| 3 2 | 1 1 | 3 | | 0.671616 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.223162 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.089775 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.089775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.190001
Printed all double excitations greater than 0.062446
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9376 %
Double Excitation Contribution : 3.0624 %
||T1||/||T2|| : 5.6262
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 | 6 | | -0.696105 |
| 3 2 | 1 1 | 3 | | 0.696105 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.036567 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.036567 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.036567 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.036567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.196914
Printed all double excitations greater than 0.035000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.9897 %
Double Excitation Contribution : 84.0103 %
||T1||/||T2|| : 0.4363
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 | 6 | | 0.225970 |
| 2 3 | 2 1 | 7 | | -0.169751 |
| 3 2 | 1 1 | 3 | | 0.225970 |
| 3 2 | 2 1 | 4 | | -0.169751 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.805132 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.254965 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.254965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.079974
Printed all double excitations greater than 0.183314
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
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 0.8136145780 22.1395788820
2 0.8253684989 22.4594193392
3 0.8556025232 23.2821289895
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.436524229341273
@@ 4 2 -459.424770308454924
@@ 4 3 -459.394536284195169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3310 %
Double Excitation Contribution (+/-): 0.0996 % / 0.5694 %
||T1||/||T2|| : 12.1847
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 | 6 | | 0.703535 |
| 3 2 | 1 1 | 3 | | 0.703535 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.017517 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.017517 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.017184 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.017184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199330
Printed all double excitations greater than 0.016359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.5558 %
Double Excitation Contribution (+/-): 0.3695 % / 52.0747 %
||T1||/||T2|| : 0.9523
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 | 6 | | 0.480168 |
| 3 2 | 1 1 | 3 | | -0.480168 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.626717 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.209282 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.209282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.137921
Printed all double excitations greater than 0.144837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0912 %
Double Excitation Contribution (+/-): 0.2308 % / 3.6781 %
||T1||/||T2|| : 4.9581
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 | 6 | | 0.691656 |
| 3 2 | 1 1 | 3 | | -0.691656 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.156883 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.040495 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.040495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.196052
Printed all double excitations greater than 0.039541
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 529
Total number of amplitudes in ccsd : 551
Iter. 1: Coupled cluster RSTAR energy : -460.2501388073843032
Iter. 1: Coupled cluster CC3 energy : -460.2522635760612388
Iter. 2: Coupled cluster CC3 energy : -460.2524194137727704
Iter. 3: Coupled cluster CC3 energy : -460.2524574792725502
Iter. 4: Coupled cluster CC3 energy : -460.2524576703095249
Iter. 5: Coupled cluster CC3 energy : -460.2524567300856688
Iter. 6: Coupled cluster CC3 energy : -460.2524565036106310
Iter. 7: Coupled cluster CC3 energy : -460.2524564343753468
Iter. 8: Coupled cluster CC3 energy : -460.2524564397946847
CC3 energy converged to within 0.10D-07 is -460.252456439795
Final 2-norm of the CC vector function: 2.25879294D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0870581481
Total RSTAR energy: -460.2501388074
Total CC3 energy: -460.2524564398
+--------------------------------------------+
! 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: 551
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= 0.811476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5059017219 13.7662861268
2 0.7772913333 21.1511731146
3 0.7988496637 21.7378051242
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.746554717906463
@@ 1 2 -459.475165106454142
@@ 1 3 -459.453606776121887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6475 %
Double Excitation Contribution : 4.3525 %
||T1||/||T2|| : 4.6878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.967484 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.057960 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.080619 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.069767 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.046976 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.046976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195599
Printed all double excitations greater than 0.041725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.0001 %
Double Excitation Contribution : 40.9999 %
||T1||/||T2|| : 1.1996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.622975 |
| 1 1 | 2 2 | 10 | | 0.319429 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.174838 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.292179 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.213094 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.292179 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.213094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8845
Printed all single excitations greater than 0.153623
Printed all double excitations greater than 0.128062
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9940 %
Double Excitation Contribution : 9.0060 %
||T1||/||T2|| : 3.1786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.213423 |
| 1 1 | 2 2 | 10 | | 0.881684 |
| 2 2 | 2 1 | 18 | | 0.201103 |
| 3 3 | 2 1 | 21 | | 0.201103 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.082076 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.113065 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.075682 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.113065 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.075682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.190782
Printed all double excitations greater than 0.060020
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= 0.798850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505912 13.766572
2 0.777458 21.155704
3 0.798892 21.738959
Converged root to diff. -0.000042 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.453564358046208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6489 %
Double Excitation Contribution : 4.3511 %
||T1||/||T2|| : 4.6886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.967492 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.057959 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.080585 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.069763 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.046972 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.046972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195600
Printed all double excitations greater than 0.041719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.1884 %
Double Excitation Contribution : 40.8116 %
||T1||/||T2|| : 1.2043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.622886 |
| 1 1 | 2 2 | 10 | | 0.321966 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.174766 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.291128 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.212611 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.291128 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.212611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8844
Printed all single excitations greater than 0.153868
Printed all double excitations greater than 0.127768
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9333 %
Double Excitation Contribution : 9.0667 %
||T1||/||T2|| : 3.1669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.215720 |
| 1 1 | 2 2 | 10 | | 0.880914 |
| 2 2 | 2 1 | 18 | | 0.200761 |
| 3 3 | 2 1 | 21 | | 0.200761 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.082335 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.113663 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.076252 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.113663 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.076252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.190718
Printed all double excitations greater than 0.060222
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= 0.777458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505937 13.767242
2 0.777733 21.163194
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= 0.777733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505937 13.767238
2 0.777731 21.163132
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.474725609175152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6545 %
Double Excitation Contribution : 4.3455 %
||T1||/||T2|| : 4.6917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.967523 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.057921 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.080491 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.069730 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.046950 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.046950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195606
Printed all double excitations greater than 0.041692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.5061 %
Double Excitation Contribution : 40.4939 %
||T1||/||T2|| : 1.2122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.622751 |
| 1 1 | 2 2 | 10 | | 0.326119 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.174737 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.289323 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.211766 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.289323 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.211766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8842
Printed all single excitations greater than 0.154280
Printed all double excitations greater than 0.127270
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.505937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.506196 13.774280
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.506196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.506195 13.774277
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 -459.746261065812973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7063 %
Double Excitation Contribution : 4.2937 %
||T1||/||T2|| : 4.7212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.967803 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.057636 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.079392 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.069461 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.046757 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.046757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195659
Printed all double excitations greater than 0.041443
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
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= 0.747140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4173841272 11.3575998496
2 0.6926224341 18.8472151675
3 0.7452630104 20.2796381142
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.835072312549016
@@ 1 2 -459.559834005667597
@@ 1 3 -459.507193429368726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1749 %
Double Excitation Contribution (+/-): 0.1550 % / 0.6701 %
||T1||/||T2|| : 10.9635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.954090 |
| 1 1 | 2 2 | 10 | | 0.234213 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.021693 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.028172 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.022163 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.022163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1451 %
Double Excitation Contribution (+/-): 0.1435 % / 0.7114 %
||T1||/||T2|| : 10.7689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | -0.231496 |
| 1 1 | 2 2 | 10 | | 0.945060 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | -0.026112 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.023489 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.018901 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.022735 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.022735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.199143
Printed all double excitations greater than 0.018492
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0285 %
Double Excitation Contribution (+/-): 0.1134 % / 0.8582 %
||T1||/||T2|| : 10.0961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.472434 |
| 2 2 | 1 1 | 17 | | 0.584060 |
| 3 3 | 1 1 | 20 | | 0.584060 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.030404 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.024807 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.024807 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.023780 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.023780 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.023780 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.023780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.199026
Printed all double excitations greater than 0.019713
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= 0.745263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417384 11.357600
2 0.692623 18.847226
3 0.745263 20.279647
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.507193086225811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1749 %
Double Excitation Contribution (+/-): 0.1550 % / 0.6701 %
||T1||/||T2|| : 10.9635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.954090 |
| 1 1 | 2 2 | 10 | | 0.234213 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.021693 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.028172 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.022163 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.022163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1451 %
Double Excitation Contribution (+/-): 0.1435 % / 0.7114 %
||T1||/||T2|| : 10.7689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | -0.231495 |
| 1 1 | 2 2 | 10 | | 0.945061 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | -0.026112 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.023489 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.018901 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.022736 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.022736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.199143
Printed all double excitations greater than 0.018492
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0285 %
Double Excitation Contribution (+/-): 0.1134 % / 0.8582 %
||T1||/||T2|| : 10.0961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.472436 |
| 2 2 | 1 1 | 17 | | 0.584061 |
| 3 3 | 1 1 | 20 | | 0.584060 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.030403 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.024807 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.024807 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.023780 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.023780 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.023780 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.023780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.199026
Printed all double excitations greater than 0.019713
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= 0.692623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417411 11.358330
2 0.692662 18.848288
Converged root to diff. -0.000039 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.559794576561444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1761 %
Double Excitation Contribution (+/-): 0.1547 % / 0.6692 %
||T1||/||T2|| : 10.9712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.954097 |
| 1 1 | 2 2 | 10 | | 0.234220 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.021659 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.028147 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.022148 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.022148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.018154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1464 %
Double Excitation Contribution (+/-): 0.1432 % / 0.7103 %
||T1||/||T2|| : 10.7775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | -0.231521 |
| 1 1 | 2 2 | 10 | | 0.945064 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | -0.026078 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.023473 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.018888 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.022720 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.022720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.199145
Printed all double excitations greater than 0.018478
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.417411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417550 11.362119
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.417550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417550 11.362119
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.834906237121231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1824 %
Double Excitation Contribution (+/-): 0.1538 % / 0.6638 %
||T1||/||T2|| : 11.0139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.954117 |
| 1 1 | 2 2 | 10 | | 0.234258 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.021462 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.028002 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.022076 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.022076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018085
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
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= 0.816560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3221637222 8.7665208222
2 0.6108698442 16.6226140323
3 0.8132639393 22.1300375175
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.930292717633392
@@ 2 2 -459.641586595614513
@@ 2 3 -459.439192500453828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5463 %
Double Excitation Contribution : 4.4537 %
||T1||/||T2|| : 4.6317
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 | 7 | | 0.964170 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.099730 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.068012 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.043227 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.050271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195496
Printed all double excitations greater than 0.042208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5375 %
Double Excitation Contribution : 4.4625 %
||T1||/||T2|| : 4.6270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.962347 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.068231 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.055536 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.069105 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.053270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195487
Printed all double excitations greater than 0.042249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1082 %
Double Excitation Contribution : 7.8918 %
||T1||/||T2|| : 3.4163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.952717 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.172447 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.073611 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.057437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.191946
Printed all double excitations greater than 0.056185
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= 0.813264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322166 8.766580
2 0.610871 16.622652
3 0.813270 22.130199
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.439186559125972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5463 %
Double Excitation Contribution : 4.4537 %
||T1||/||T2|| : 4.6318
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 | 7 | | 0.964171 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.099729 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.068012 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.043228 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.050272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195496
Printed all double excitations greater than 0.042208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5375 %
Double Excitation Contribution : 4.4625 %
||T1||/||T2|| : 4.6270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.962348 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.068232 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.055536 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.069105 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.053270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195487
Printed all double excitations greater than 0.042249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1082 %
Double Excitation Contribution : 7.8918 %
||T1||/||T2|| : 3.4163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.952717 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.172448 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.073611 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.057437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.191946
Printed all double excitations greater than 0.056185
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= 0.610871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322342 8.771361
2 0.611025 16.626846
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= 0.611025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322341 8.771358
2 0.611025 16.626845
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.641431128301804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5923 %
Double Excitation Contribution : 4.4077 %
||T1||/||T2|| : 4.6570
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 | 7 | | 0.964446 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.098533 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.067708 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.043064 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.050071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.195543
Printed all double excitations greater than 0.041989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5793 %
Double Excitation Contribution : 4.4207 %
||T1||/||T2|| : 4.6498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.962578 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.068036 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.055308 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.068340 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.052980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.195529
Printed all double excitations greater than 0.042051
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.322341
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322570 8.777572
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.322570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322570 8.777568
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.929886738457469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6454 %
Double Excitation Contribution : 4.3546 %
||T1||/||T2|| : 4.6866
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 | 7 | | 0.964763 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.097173 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.067344 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.042866 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.049837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195597
Printed all double excitations greater than 0.041735
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
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= 0.789115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2995691613 8.1516915449
2 0.5814875027 15.8230798483
3 0.7845447939 21.3485498167
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.952887278521644
@@ 2 2 -459.670968937131533
@@ 2 3 -459.467911645895867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9200 %
Double Excitation Contribution (+/-): 0.1777 % / 0.9024 %
||T1||/||T2|| : 9.5703
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 | 7 | | 0.970626 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.043936 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.021156 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.029458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198917
Printed all double excitations greater than 0.020785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8563 %
Double Excitation Contribution (+/-): 0.2042 % / 0.9394 %
||T1||/||T2|| : 9.2971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.970981 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.026983 |
| 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | -0.024096 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.026610 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.032514 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.028839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198853
Printed all double excitations greater than 0.021389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6657 %
Double Excitation Contribution (+/-): 0.1461 % / 3.1883 %
||T1||/||T2|| : 5.3843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.964626 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.135995 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.051837 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.042737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.196637
Printed all double excitations greater than 0.036520
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= 0.784545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299569 8.151677
2 0.581486 15.823035
3 0.784550 21.348686
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.467906624794239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9200 %
Double Excitation Contribution (+/-): 0.1777 % / 0.9024 %
||T1||/||T2|| : 9.5703
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 | 7 | | 0.970628 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.043936 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.021157 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.029458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198917
Printed all double excitations greater than 0.020785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8563 %
Double Excitation Contribution (+/-): 0.2042 % / 0.9394 %
||T1||/||T2|| : 9.2972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.970984 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.026982 |
| 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | -0.024096 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.026609 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.032514 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.028840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198853
Printed all double excitations greater than 0.021389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6657 %
Double Excitation Contribution (+/-): 0.1461 % / 3.1883 %
||T1||/||T2|| : 5.3843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.964626 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.135995 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.051837 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.042737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.196637
Printed all double excitations greater than 0.036520
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= 0.581486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299715 8.155673
2 0.581614 15.826521
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= 0.581614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299715 8.155674
2 0.581614 15.826522
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.670842447763334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9303 %
Double Excitation Contribution (+/-): 0.1763 % / 0.8934 %
||T1||/||T2|| : 9.6171
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 | 7 | | 0.970728 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.043390 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.021073 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.029325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198927
Printed all double excitations greater than 0.020685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8702 %
Double Excitation Contribution (+/-): 0.2011 % / 0.9286 %
||T1||/||T2|| : 9.3549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.971073 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.026223 |
| 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | -0.024000 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.026210 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.032211 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.028654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198867
Printed all double excitations greater than 0.021258
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.299715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299897 8.160610
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.299897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299897 8.160610
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.952559527396033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9419 %
Double Excitation Contribution (+/-): 0.1747 % / 0.8835 %
||T1||/||T2|| : 9.6699
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 | 7 | | 0.970843 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.042800 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.020973 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.029175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198939
Printed all double excitations greater than 0.020573
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
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= 0.816560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3221637222 8.7665208222
2 0.6108698442 16.6226140323
3 0.8132639393 22.1300375175
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.930292717633392
@@ 3 2 -459.641586595614513
@@ 3 3 -459.439192500453885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5463 %
Double Excitation Contribution : 4.4537 %
||T1||/||T2|| : 4.6317
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 | 8 | | 0.964170 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.068012 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.099730 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.043227 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.050271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195496
Printed all double excitations greater than 0.042208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5375 %
Double Excitation Contribution : 4.4625 %
||T1||/||T2|| : 4.6270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.962347 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.069105 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.053270 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.055536 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.068231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195487
Printed all double excitations greater than 0.042249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1082 %
Double Excitation Contribution : 7.8918 %
||T1||/||T2|| : 3.4163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.952717 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.057437 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.172447 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.073611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.191946
Printed all double excitations greater than 0.056185
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= 0.813264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322166 8.766580
2 0.610871 16.622652
3 0.813270 22.130199
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.439186559125972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5463 %
Double Excitation Contribution : 4.4537 %
||T1||/||T2|| : 4.6318
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 | 8 | | 0.964171 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.068012 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.099729 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.043228 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.050272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195496
Printed all double excitations greater than 0.042208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5375 %
Double Excitation Contribution : 4.4625 %
||T1||/||T2|| : 4.6270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.962348 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.069105 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.053270 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.055536 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.068232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195487
Printed all double excitations greater than 0.042249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1082 %
Double Excitation Contribution : 7.8918 %
||T1||/||T2|| : 3.4163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.952717 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.057437 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.172448 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.073611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.191946
Printed all double excitations greater than 0.056185
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= 0.610871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322342 8.771361
2 0.611025 16.626846
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= 0.611025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322341 8.771358
2 0.611025 16.626845
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.641431128301804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5923 %
Double Excitation Contribution : 4.4077 %
||T1||/||T2|| : 4.6570
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 | 8 | | 0.964446 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.067708 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.098533 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.043064 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.050071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.195543
Printed all double excitations greater than 0.041989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5793 %
Double Excitation Contribution : 4.4207 %
||T1||/||T2|| : 4.6498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.962578 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.068340 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.052980 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.055308 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.068036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.195529
Printed all double excitations greater than 0.042051
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.322341
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322570 8.777572
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.322570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322570 8.777568
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.929886738457469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6454 %
Double Excitation Contribution : 4.3546 %
||T1||/||T2|| : 4.6866
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 | 8 | | 0.964763 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.067344 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.097173 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.042866 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.049837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195597
Printed all double excitations greater than 0.041735
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
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= 0.789115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2995691613 8.1516915449
2 0.5814875027 15.8230798483
3 0.7845447939 21.3485498167
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.952887278521644
@@ 3 2 -459.670968937131533
@@ 3 3 -459.467911645895867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9200 %
Double Excitation Contribution (+/-): 0.1777 % / 0.9024 %
||T1||/||T2|| : 9.5703
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 | 8 | | 0.970626 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.043936 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.021156 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.029458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198917
Printed all double excitations greater than 0.020785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8563 %
Double Excitation Contribution (+/-): 0.2042 % / 0.9394 %
||T1||/||T2|| : 9.2971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.970981 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.026610 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.032514 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.028839 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.026983 |
| 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | -0.024096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198853
Printed all double excitations greater than 0.021389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6657 %
Double Excitation Contribution (+/-): 0.1461 % / 3.1883 %
||T1||/||T2|| : 5.3843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.964626 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.042737 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.135995 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.051837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.196637
Printed all double excitations greater than 0.036520
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= 0.784545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299569 8.151677
2 0.581486 15.823035
3 0.784550 21.348686
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.467906624794239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9200 %
Double Excitation Contribution (+/-): 0.1777 % / 0.9024 %
||T1||/||T2|| : 9.5703
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 | 8 | | 0.970628 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.043936 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.021157 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.029458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198917
Printed all double excitations greater than 0.020785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8563 %
Double Excitation Contribution (+/-): 0.2042 % / 0.9394 %
||T1||/||T2|| : 9.2972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.970984 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.026609 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.032514 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.028840 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.026982 |
| 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | -0.024096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198853
Printed all double excitations greater than 0.021389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6657 %
Double Excitation Contribution (+/-): 0.1461 % / 3.1883 %
||T1||/||T2|| : 5.3843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.964626 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.042737 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.135995 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.051837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.196637
Printed all double excitations greater than 0.036520
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= 0.581486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299715 8.155673
2 0.581614 15.826521
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= 0.581614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299715 8.155674
2 0.581614 15.826522
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.670842447763334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9303 %
Double Excitation Contribution (+/-): 0.1763 % / 0.8934 %
||T1||/||T2|| : 9.6171
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 | 8 | | 0.970728 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.043390 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.021073 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.029325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198927
Printed all double excitations greater than 0.020685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8702 %
Double Excitation Contribution (+/-): 0.2011 % / 0.9286 %
||T1||/||T2|| : 9.3549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.971073 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.026210 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.032211 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.028654 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.026223 |
| 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | -0.024000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198867
Printed all double excitations greater than 0.021258
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.299715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299897 8.160610
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.299897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299897 8.160610
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.952559527396033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9419 %
Double Excitation Contribution (+/-): 0.1747 % / 0.8835 %
||T1||/||T2|| : 9.6699
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 | 8 | | 0.970843 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.042800 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.020973 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.029175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198939
Printed all double excitations greater than 0.020573
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
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= 0.887149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7940607681 21.6074926461
2 0.8468462524 23.0438587418
3 0.8515997237 23.1732072735
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.458395671720496
@@ 4 2 -459.405610187359287
@@ 4 3 -459.400856716137298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7852 %
Double Excitation Contribution : 96.2148 %
||T1||/||T2|| : 0.1983
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 | 6 | | -0.127957 |
| 2 3 | 2 1 | 7 | | -0.050241 |
| 3 2 | 1 1 | 3 | | -0.127957 |
| 3 2 | 2 1 | 4 | | -0.050241 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.882749 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.251060 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.251060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.038911
Printed all double excitations greater than 0.196178
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7496 %
Double Excitation Contribution : 3.2504 %
||T1||/||T2|| : 5.4558
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 | 6 | | -0.695427 |
| 3 2 | 1 1 | 3 | | 0.695427 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.037108 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.037108 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.037108 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.037108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196723
Printed all double excitations greater than 0.036057
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2486 %
Double Excitation Contribution : 5.7514 %
||T1||/||T2|| : 4.0481
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 | 6 | | 0.685786 |
| 3 2 | 1 1 | 3 | | 0.685786 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.167226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.194163
Printed all double excitations greater than 0.047964
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= 0.851600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.795432 21.644806
2 0.846878 23.044718
3 0.851690 23.175665
Converged root to diff. -0.000090 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.400766408467746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9772 %
Double Excitation Contribution : 96.0228 %
||T1||/||T2|| : 0.2035
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 | 6 | | -0.131569 |
| 2 3 | 2 1 | 7 | | -0.050458 |
| 3 2 | 1 1 | 3 | | -0.131569 |
| 3 2 | 2 1 | 4 | | -0.050458 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.881171 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.251734 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.251734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.039886
Printed all double excitations greater than 0.195982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7517 %
Double Excitation Contribution : 3.2483 %
||T1||/||T2|| : 5.4576
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 | 6 | | -0.695434 |
| 3 2 | 1 1 | 3 | | 0.695434 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.037097 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.037097 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.037097 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.037097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196725
Printed all double excitations greater than 0.036046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1123 %
Double Excitation Contribution : 5.8877 %
||T1||/||T2|| : 3.9981
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 | 6 | | 0.685275 |
| 3 2 | 1 1 | 3 | | 0.685275 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.170889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.194023
Printed all double excitations greater than 0.048529
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= 0.846878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.795611 21.649668
2 0.846882 23.044819
Converged root to diff. -0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.405574909238794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9977 %
Double Excitation Contribution : 96.0023 %
||T1||/||T2|| : 0.2041
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 | 6 | | -0.131867 |
| 2 3 | 2 1 | 7 | | -0.050698 |
| 3 2 | 1 1 | 3 | | -0.131867 |
| 3 2 | 2 1 | 4 | | -0.050698 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.880974 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.251857 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.251857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.039989
Printed all double excitations greater than 0.195961
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7517 %
Double Excitation Contribution : 3.2483 %
||T1||/||T2|| : 5.4576
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 | 6 | | -0.695434 |
| 3 2 | 1 1 | 3 | | 0.695434 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.037097 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.037097 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.037097 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.037097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196725
Printed all double excitations greater than 0.036046
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.795611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.797495 21.700940
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.797495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.797427 21.699102
Converged root to diff. 0.000068 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.455029075418111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3040 %
Double Excitation Contribution : 95.6960 %
||T1||/||T2|| : 0.2121
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 | 6 | | -0.137290 |
| 2 3 | 2 1 | 7 | | -0.051388 |
| 3 2 | 1 1 | 3 | | -0.137290 |
| 3 2 | 2 1 | 4 | | -0.051388 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.878647 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.252633 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.252633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.041492
Printed all double excitations greater than 0.195649
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
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= 0.855603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7399255944 20.1343996362
2 0.8112784139 22.0760086225
3 0.8499258794 23.1276596533
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.512530845387289
@@ 4 2 -459.441178025871920
@@ 4 3 -459.402530560433433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6836 %
Double Excitation Contribution (+/-): 0.5755 % / 95.7409 %
||T1||/||T2|| : 0.1956
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 | 6 | | 0.118902 |
| 2 3 | 2 1 | 7 | | 0.065002 |
| 3 2 | 1 1 | 3 | | -0.118902 |
| 3 2 | 2 1 | 4 | | -0.065002 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.883971 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.246064 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.246064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.038385
Printed all double excitations greater than 0.196282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2787 %
Double Excitation Contribution (+/-): 0.1023 % / 0.6191 %
||T1||/||T2|| : 11.7317
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 | 6 | | 0.703379 |
| 3 2 | 1 1 | 3 | | 0.703379 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.017787 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.017787 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.018706 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.018706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199277
Printed all double excitations greater than 0.016986
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8278 %
Double Excitation Contribution (+/-): 0.2401 % / 0.9321 %
||T1||/||T2|| : 9.1819
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 | 6 | | 0.702691 |
| 3 2 | 1 1 | 3 | | -0.702691 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.041894 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.034753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.198824
Printed all double excitations greater than 0.021654
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= 0.849926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.740157 20.140686
2 0.811282 22.076107
3 0.849932 23.127820
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.402524676713824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7005 %
Double Excitation Contribution (+/-): 0.5755 % / 95.7240 %
||T1||/||T2|| : 0.1960
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 | 6 | | 0.119245 |
| 2 3 | 2 1 | 7 | | 0.065020 |
| 3 2 | 1 1 | 3 | | -0.119245 |
| 3 2 | 2 1 | 4 | | -0.065020 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.883815 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.246132 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.246132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.038473
Printed all double excitations greater than 0.196265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2787 %
Double Excitation Contribution (+/-): 0.1023 % / 0.6191 %
||T1||/||T2|| : 11.7317
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 | 6 | | 0.703379 |
| 3 2 | 1 1 | 3 | | 0.703379 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.017787 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.017787 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.018706 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.018706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199277
Printed all double excitations greater than 0.016986
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8271 %
Double Excitation Contribution (+/-): 0.2402 % / 0.9327 %
||T1||/||T2|| : 9.1792
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 | 6 | | 0.702688 |
| 3 2 | 1 1 | 3 | | -0.702688 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.041969 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.034763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.198824
Printed all double excitations greater than 0.021660
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= 0.811282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.741701 20.182704
2 0.811306 22.076767
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.441150157006689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8280 %
Double Excitation Contribution (+/-): 0.5778 % / 95.5942 %
||T1||/||T2|| : 0.1995
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 | 6 | | 0.121606 |
| 2 3 | 2 1 | 7 | | 0.065542 |
| 3 2 | 1 1 | 3 | | -0.121606 |
| 3 2 | 2 1 | 4 | | -0.065542 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.882517 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.246986 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.246986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.039131
Printed all double excitations greater than 0.196135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2787 %
Double Excitation Contribution (+/-): 0.1023 % / 0.6191 %
||T1||/||T2|| : 11.7317
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 | 6 | | 0.703379 |
| 3 2 | 1 1 | 3 | | 0.703379 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.017787 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.017787 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.018706 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.018706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199277
Printed all double excitations greater than 0.016986
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.741701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.744339 20.254482
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.744339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.744246 20.251952
Converged root to diff. 0.000093 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.508210890170517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0587 %
Double Excitation Contribution (+/-): 0.5808 % / 95.3604 %
||T1||/||T2|| : 0.2057
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 | 6 | | 0.125848 |
| 2 3 | 2 1 | 7 | | 0.066319 |
| 3 2 | 1 1 | 3 | | -0.125848 |
| 3 2 | 2 1 | 4 | | -0.066319 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.880310 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.248253 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.248253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.040293
Printed all double excitations greater than 0.195899
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0870581481
Total MP2 energy: -460.2340877674
Total CC2 energy: -460.2344559015
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5125627 | 13.94754 | 112494.509 | 97.57 |
| ^1A1 | 2 | 0.8056354 | 21.92246 | 176816.540 | 97.71 |
| ^1A1 | 3 | 0.8575057 | 23.33392 | 188200.748 | 98.69 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4205197 | 11.44292 | 92293.405 | 99.48 |
| ^3A1 | 2 | 0.6975815 | 18.98216 | 153101.433 | 99.50 |
| ^3A1 | 3 | 0.7523868 | 20.47349 | 165129.811 | 99.71 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3284280 | 8.93698 | 72081.609 | 97.55 |
| ^1B1 | 2 | 0.6190406 | 16.84495 | 135863.714 | 97.55 |
| ^1B1 | 3 | 0.8269450 | 22.50232 | 181493.446 | 97.89 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3037393 | 8.26517 | 66663.081 | 99.32 |
| ^3B1 | 2 | 0.5873011 | 15.98128 | 128897.691 | 99.30 |
| ^3B1 | 3 | 0.7979413 | 21.71309 | 175127.868 | 99.45 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3284280 | 8.93698 | 72081.609 | 97.55 |
| ^1B2 | 2 | 0.6190406 | 16.84495 | 135863.714 | 97.55 |
| ^1B2 | 3 | 0.8269450 | 22.50232 | 181493.446 | 97.89 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3037393 | 8.26517 | 66663.081 | 99.32 |
| ^3B2 | 2 | 0.5873011 | 15.98128 | 128897.691 | 99.30 |
| ^3B2 | 3 | 0.7979413 | 21.71309 | 175127.868 | 99.45 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8566194 | 23.30980 | 188006.236 | 98.54 |
| ^1A2 | 2 | 0.8575059 | 23.33392 | 188200.780 | 98.53 |
| ^1A2 | 3 | 0.9204754 | 25.04741 | 202021.008 | 98.54 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8181481 | 22.26294 | 179562.761 | 99.63 |
| ^3A2 | 2 | 0.8595631 | 23.38990 | 188652.294 | 99.57 |
| ^3A2 | 3 | 0.8828417 | 24.02334 | 193761.349 | 99.66 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7218931985
2 ^1A1 -459.4288204576
3 ^1A1 -459.3769501898
1 ^3A1 -459.8139362039
2 ^3A1 -459.5368744385
3 ^3A1 -459.4820691169
1 ^1B1 -459.9060279245
2 ^1B1 -459.6154152641
3 ^1B1 -459.4075109095
1 ^3B1 -459.9307165548
2 ^3B1 -459.6471548043
3 ^3B1 -459.4365146156
1 ^1B2 -459.9060279245
2 ^1B2 -459.6154152641
3 ^1B2 -459.4075109095
1 ^3B2 -459.9307165548
2 ^3B2 -459.6471548043
3 ^3B2 -459.4365146156
1 ^1A2 -459.3778364530
2 ^1A2 -459.3769500472
3 ^1A2 -459.3139804537
1 ^3A2 -459.4163077563
2 ^3A2 -459.3748927940
3 ^3A2 -459.3516142305
Total SCF energy: -460.0870581481
Total RSTAR energy: -460.2344559015
Total CCSD energy: -460.2501388074
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5080529 | 13.82482 | 111504.716 | 96.16 |
| ^1A1 | 2 | 0.7941449 | 21.60978 | 174294.663 | 88.98 |
| ^1A1 | 3 | 0.8114764 | 22.08140 | 178098.475 | 77.94 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4181542 | 11.37855 | 91774.230 | 99.24 |
| ^3A1 | 2 | 0.6939835 | 18.88425 | 152311.771 | 99.22 |
| ^3A1 | 3 | 0.7471397 | 20.33071 | 163978.219 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3244592 | 8.82898 | 71210.561 | 96.12 |
| ^1B1 | 2 | 0.6131069 | 16.68349 | 134561.410 | 96.06 |
| ^1B1 | 3 | 0.8165602 | 22.21973 | 179214.237 | 94.90 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3013075 | 8.19899 | 66129.345 | 99.05 |
| ^3B1 | 2 | 0.5832600 | 15.87131 | 128010.765 | 99.02 |
| ^3B1 | 3 | 0.7891147 | 21.47290 | 173190.657 | 98.56 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3244592 | 8.82898 | 71210.561 | 96.12 |
| ^1B2 | 2 | 0.6131069 | 16.68349 | 134561.410 | 96.06 |
| ^1B2 | 3 | 0.8165602 | 22.21973 | 179214.237 | 94.90 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3013075 | 8.19899 | 66129.345 | 99.05 |
| ^3B2 | 2 | 0.5832600 | 15.87131 | 128010.765 | 99.02 |
| ^3B2 | 3 | 0.7891147 | 21.47290 | 173190.657 | 98.56 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8486252 | 23.09227 | 186251.705 | 90.25 |
| ^1A2 | 2 | 0.8490884 | 23.10487 | 186353.355 | 96.94 |
| ^1A2 | 3 | 0.8871486 | 24.14054 | 194706.618 | 15.99 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8136146 | 22.13958 | 178567.758 | 99.33 |
| ^3A2 | 2 | 0.8253685 | 22.45942 | 181147.445 | 47.56 |
| ^3A2 | 3 | 0.8556025 | 23.28213 | 187783.047 | 96.09 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7420859340
2 ^1A1 -459.4559938838
3 ^1A1 -459.4386624407
1 ^3A1 -459.8319846422
2 ^3A1 -459.5561553110
3 ^3A1 -459.5029990628
1 ^1B1 -459.9256796142
2 ^1B1 -459.6370319073
3 ^1B1 -459.4335786554
1 ^3B1 -459.9488313409
2 ^3B1 -459.6668788387
3 ^3B1 -459.4610241025
1 ^1B2 -459.9256796142
2 ^1B2 -459.6370319073
3 ^1B2 -459.4335786554
1 ^3B2 -459.9488313409
2 ^3B2 -459.6668788387
3 ^3B2 -459.4610241025
1 ^1A2 -459.4015135901
2 ^1A2 -459.4010504401
3 ^1A2 -459.3629901709
1 ^3A2 -459.4365242293
2 ^3A2 -459.4247703085
3 ^3A2 -459.3945362842
Total SCF energy: -460.0870581481
Total RSTAR energy: -460.2501388074
Total CC3 energy: -460.2524564398
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5061954 | 13.77428 | 111097.042 | 95.71 |
| ^1A1 | 2 | 0.7777308 | 21.16313 | 170692.186 | 59.51 |
| ^1A1 | 3 | 0.7988921 | 21.73896 | 175336.544 | 90.93 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4175502 | 11.36212 | 91641.676 | 99.18 |
| ^3A1 | 2 | 0.6926619 | 18.84829 | 152021.706 | 99.15 |
| ^3A1 | 3 | 0.7452634 | 20.27965 | 163566.398 | 99.03 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3225697 | 8.77757 | 70795.866 | 95.65 |
| ^1B1 | 2 | 0.6110253 | 16.62684 | 134104.554 | 95.58 |
| ^1B1 | 3 | 0.8132699 | 22.13020 | 178492.106 | 92.11 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2998969 | 8.16061 | 65819.764 | 98.94 |
| ^3B1 | 2 | 0.5816140 | 15.82652 | 127649.515 | 98.87 |
| ^3B1 | 3 | 0.7845498 | 21.34869 | 172188.780 | 96.67 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3225697 | 8.77757 | 70795.866 | 95.65 |
| ^1B2 | 2 | 0.6110253 | 16.62684 | 134104.554 | 95.58 |
| ^1B2 | 3 | 0.8132699 | 22.13020 | 178492.106 | 92.11 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2998969 | 8.16061 | 65819.764 | 98.94 |
| ^3B2 | 2 | 0.5816140 | 15.82652 | 127649.515 | 98.87 |
| ^3B2 | 3 | 0.7845498 | 21.34869 | 172188.780 | 96.67 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7974274 | 21.69910 | 175015.075 | 4.30 |
| ^1A2 | 2 | 0.8468815 | 23.04482 | 185869.010 | 96.75 |
| ^1A2 | 3 | 0.8516900 | 23.17566 | 186924.354 | 94.11 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.7442455 | 20.25195 | 163343.016 | 4.06 |
| ^3A2 | 2 | 0.8113063 | 22.07677 | 178061.146 | 99.28 |
| ^3A2 | 3 | 0.8499318 | 23.12782 | 186538.459 | 98.83 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7462610658
2 ^1A1 -459.4747256092
3 ^1A1 -459.4535643580
1 ^3A1 -459.8349062371
2 ^3A1 -459.5597945766
3 ^3A1 -459.5071930862
1 ^1B1 -459.9298867385
2 ^1B1 -459.6414311283
3 ^1B1 -459.4391865591
1 ^3B1 -459.9525595274
2 ^3B1 -459.6708424478
3 ^3B1 -459.4679066248
1 ^1B2 -459.9298867385
2 ^1B2 -459.6414311283
3 ^1B2 -459.4391865591
1 ^3B2 -459.9525595274
2 ^3B2 -459.6708424478
3 ^3B2 -459.4679066248
1 ^1A2 -459.4550290754
2 ^1A2 -459.4055749092
3 ^1A2 -459.4007664085
1 ^3A2 -459.5082108902
2 ^3A2 -459.4411501570
3 ^3A2 -459.4025246767
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 154.854 64.029
Date and time (Linux) : Thu Jan 16 08:09:37 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 minutes 35 seconds
Total wall time used in DALTON: 1 minute 4 seconds
Date and time (Linux) : Thu Jan 16 08:09:37 2020
Host name : nazare094.cluster
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