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BSE-PES/Data/diatomics/HCl/DZ-FC/hcl_hcl-20.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 2.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 0.05602657 Isotope 1
1 : 0.00000000 0.00000000 -1.94397343 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 -1.9439734263
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0560265737
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 : 1.058354 0.000000
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.058354
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.097255 0.000000 1.000000 0.000000
IC 1.097255 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 460584.68 MHz ( 15.363451 cm-1)
@ Nuclear repulsion energy : 8.500000000000 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 -0.99152167 -2.52019655 -8.40647083
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: 0.07 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 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
-104.884487 -10.694054 -8.073738 -2.548824 -0.689252
-0.266734 -0.222224 -0.079826 -0.017009
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 -459.909164986 1.38D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.002456
@ MULPOP H 0.12; Cl -0.12;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.033273875 2.80D-01 -1.24D-01 5 2 2 0
Virial theorem: -V/T = 1.998481
@ MULPOP H 0.01; Cl -0.01;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.040970398 7.62D-02 -7.70D-03 5 2 2 0
Virial theorem: -V/T = 1.999164
@ MULPOP H 0.03; Cl -0.03;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.041648014 1.57D-02 -6.78D-04 5 2 2 0
Virial theorem: -V/T = 1.998993
@ MULPOP H 0.05; Cl -0.05;
-----------------------------------------------------------------------------
@ 5 -460.041688069 1.89D-03 -4.01D-05 5 2 2 0
Virial theorem: -V/T = 1.998998
@ MULPOP H 0.05; Cl -0.05;
-----------------------------------------------------------------------------
@ 6 -460.041688545 3.39D-04 -4.76D-07 5 2 2 0
Virial theorem: -V/T = 1.999000
@ MULPOP H 0.05; Cl -0.05;
-----------------------------------------------------------------------------
@ 7 -460.041688557 8.24D-05 -1.25D-08 5 2 2 0
Virial theorem: -V/T = 1.999001
@ MULPOP H 0.05; Cl -0.05;
-----------------------------------------------------------------------------
@ 8 -460.041688558 1.40D-05 -9.36D-10 5 2 2 0
Virial theorem: -V/T = 1.999001
@ MULPOP H 0.05; Cl -0.05;
-----------------------------------------------------------------------------
@ 9 -460.041688558 7.83D-07 -2.56D-11 5 2 2 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -460.041688558066 7.83D-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 -104.83394639 -10.56557190 -8.03592949 -1.16756929 -0.66296866
0.19286296 0.48328606 0.73157958 0.97628294 0.99131765
1.51234296 2.92998373 3.29302712
2 B1 -8.02950532 -0.47776313 0.74331648 0.87226606 1.84633658
3 B2 -8.02950532 -0.47776313 0.74331648 0.87226606 1.84633658
4 A2 0.97628294
E(LUMO) : 0.19286296 au (symmetry 1)
- E(HOMO) : -0.47776313 au (symmetry 2)
------------------------------------------
gap : 0.67062610 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.027 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.041688558066
@ Nuclear repulsion: 8.500000000000
@ Electronic energy: -468.541688558066
@ Final gradient norm: 0.000000783078
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 -0.0008 0.0027 -0.4727 0.6516 -0.1265 1.4719
2 H :s 0.0001 0.0020 -0.0021 0.2211 -0.2602 -1.9695 -1.0194
3 H :pz 0.0000 -0.0003 0.0007 -0.0485 0.0313 -0.0107 -0.1226
4 Cl :s -1.0000 0.0000 -0.0000 0.0011 0.0022 -0.0241 0.0231
5 Cl :s -0.0001 1.0020 -0.0062 0.0138 0.0076 -0.1398 0.1442
6 Cl :s -0.0007 0.0110 0.0034 -0.8765 -0.3495 0.0721 0.1703
7 Cl :s -0.0003 -0.0011 -0.0009 0.0785 -0.1941 1.4517 -0.5590
8 Cl :pz 0.0000 -0.0069 -0.9999 -0.0202 0.0193 0.0045 -0.0550
9 Cl :pz -0.0000 -0.0024 -0.0002 0.1402 -0.7655 -0.3022 -0.1848
10 Cl :pz 0.0001 0.0022 0.0013 -0.0669 0.1243 -0.7688 0.9447
11 Cl :dxx 0.0003 -0.0029 -0.0006 0.0047 -0.0144 -0.0215 -0.0945
12 Cl :dyy 0.0003 -0.0029 -0.0006 0.0047 -0.0144 -0.0215 -0.0945
13 Cl :dzz 0.0003 -0.0023 -0.0002 -0.0092 0.0367 -0.0343 0.2668
Orbital 8 9 10 11 12 13
1 H :s 0.0342 0.0000 -0.2444 1.8073 3.6352 1.4780
2 H :s -0.0592 -0.0000 2.0196 -0.8693 -1.2487 -1.3930
3 H :pz -0.1694 0.0000 0.2541 -0.4638 1.9361 0.5745
4 Cl :s 0.1121 -0.0000 0.1908 0.0683 -0.0621 -0.0455
5 Cl :s 0.7161 -0.0000 1.2514 0.4391 -0.5412 0.3282
6 Cl :s 1.6694 -0.0000 2.8998 0.8139 -1.6908 3.0554
7 Cl :s -2.4293 0.0000 -5.1977 -1.5915 -0.4306 1.0675
8 Cl :pz 0.1107 0.0000 -0.0958 -0.0674 0.4921 0.1888
9 Cl :pz 1.2647 0.0000 -0.9982 -0.1822 2.6788 1.0794
10 Cl :pz -1.4426 -0.0000 1.9211 0.8044 -0.8106 -0.7985
11 Cl :dxx 0.0904 -0.5000 0.2309 0.3446 0.4095 -1.0243
12 Cl :dyy 0.0904 0.5000 0.2309 0.3446 0.4095 -1.0243
13 Cl :dzz 0.3071 -0.0000 0.0764 -0.4469 -0.6803 -1.3595
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px 0.0002 -0.0300 0.0978 -0.2951 1.1612
2 Cl :px 1.0000 0.0017 0.1864 0.0386 -0.0393
3 Cl :px -0.0020 -0.9686 1.7609 0.3851 -0.3348
4 Cl :px 0.0003 -0.0240 -2.0514 -0.2894 -0.0565
5 Cl :dxz -0.0003 0.0194 -0.0982 0.8227 0.7789
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py 0.0002 -0.0300 0.0978 -0.2951 1.1612
2 Cl :py 1.0000 0.0017 0.1864 0.0386 -0.0393
3 Cl :py -0.0020 -0.9686 1.7609 0.3851 -0.3348
4 Cl :py 0.0003 -0.0240 -2.0514 -0.2894 -0.0565
5 Cl :dyz -0.0003 0.0194 -0.0982 0.8227 0.7789
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 : 0.01 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 -104.8339
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5656
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0359
Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0295
Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0295
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 : -460.1872079641507298
Iter. 1: Coupled cluster CC2 energy : -460.1872049351934493
Iter. 2: Coupled cluster CC2 energy : -460.1875123722389276
Iter. 3: Coupled cluster CC2 energy : -460.1875286180411422
Iter. 4: Coupled cluster CC2 energy : -460.1875270050601330
Iter. 5: Coupled cluster CC2 energy : -460.1875269113646141
Iter. 6: Coupled cluster CC2 energy : -460.1875269189719688
CC2 energy converged to within 0.10D-07 is -460.187526918972
Final 2-norm of the CC vector function: 2.19449021D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0416885581
Total MP2 energy: -460.1872079642
Total CC2 energy: -460.1875269190
+--------------------------------------------+
! 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 0.5608301694 15.2609652154
2 0.8086409026 22.0042382874
3 0.8564407758 23.3049390039
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.626696749595851
@@ 1 2 -459.378886016413276
@@ 1 3 -459.331086143152788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4198 %
Double Excitation Contribution : 2.5802 %
||T1||/||T2|| : 6.1446
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 | | 0.979458 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.045593 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.044867 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.059182 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.040122 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.041289 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.040122 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.041289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197403
Printed all double excitations greater than 0.032126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8653 %
Double Excitation Contribution : 2.1347 %
||T1||/||T2|| : 6.7709
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 | | 0.915034 |
| 2 2 | 2 1 | 18 | | -0.233838 |
| 3 3 | 2 1 | 21 | | -0.233835 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.041109 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.034691 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.040664 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.040663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197854
Printed all double excitations greater than 0.029221
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7073 %
Double Excitation Contribution : 1.2927 %
||T1||/||T2|| : 8.7382
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 | | -0.701967 |
| 3 3 | 1 1 | 20 | | 0.701968 |
+-----------------------------------------------------------------------------+
| 4 2 3 1 | 1 1 1 1 | 15 1 | 359 | 0.027686 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | 395 | -0.027685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198703
Printed all double excitations greater than 0.022739
--------------------------
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 0.5051682848 13.7463282889
2 0.7035167558 19.1436647406
3 0.7604308137 20.6923750380
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.682358634154582
@@ 1 2 -459.484010163157393
@@ 1 3 -459.427096105224280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3667 %
Double Excitation Contribution (+/-): 0.1704 % / 0.4629 %
||T1||/||T2|| : 12.5259
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 | | 0.952454 |
| 1 1 | 2 2 | 10 | | -0.245213 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.020477 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.017559 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.018634 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | -0.016634 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.017622 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.018634 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | -0.016634 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.017622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199366
Printed all double excitations greater than 0.015916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5009 %
Double Excitation Contribution (+/-): 0.1176 % / 0.3815 %
||T1||/||T2|| : 14.1191
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 | | 0.248878 |
| 1 1 | 2 2 | 10 | | 0.934938 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.017324 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.014519 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.018140 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.018140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.199500
Printed all double excitations greater than 0.014130
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7771 %
Double Excitation Contribution (+/-): 0.0742 % / 0.1487 %
||T1||/||T2|| : 21.1552
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 | | 0.214850 |
| 1 1 | 3 2 | 11 | | 0.211744 |
| 2 2 | 1 1 | 17 | | 0.665203 |
| 3 3 | 1 1 | 20 | | 0.665206 |
+-----------------------------------------------------------------------------+
| 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.010532 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.010532 |
| 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.010535 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.010533 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.010534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199777
Printed all double excitations greater than 0.009443
*******************************************************************************
--------------------------
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 0.3775085181 10.2725293281
2 0.6120874824 16.6557476529
3 0.8356051272 22.7379721647
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.810018400889703
@@ 2 2 -459.575439436600107
@@ 2 3 -459.351921791747770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7948 %
Double Excitation Contribution : 2.2052 %
||T1||/||T2|| : 6.6594
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 | | 0.978896 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.041022 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.040683 |
| 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.031629 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.040492 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.039519 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.046619 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.031629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197783
Printed all double excitations greater than 0.029700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1265 %
Double Excitation Contribution : 1.8735 %
||T1||/||T2|| : 7.2370
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 | | 0.974504 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.048252 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.034732 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.031063 |
| 4 1 3 1 | 1 6 1 1 | 15 6 | 90 | -0.028006 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.031063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198118
Printed all double excitations greater than 0.027375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9136 %
Double Excitation Contribution : 2.0864 %
||T1||/||T2|| : 6.8505
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 | | 0.982644 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.041238 |
| 2 1 1 1 | 2 6 1 2 | 2 14 | 197 | 0.029332 |
| 2 1 1 1 | 3 6 2 2 | 6 14 | 201 | 0.030459 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.037815 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.032062 |
| 1 3 2 3 | 5 2 1 1 | 11 21 | 311 | -0.030459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197903
Printed all double excitations greater than 0.028889
*******************************************************************************
--------------------------
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 0.3560342647 9.6881851674
2 0.5707126641 15.5298815773
3 0.8076321960 21.9767899850
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.831492654317287
@@ 2 2 -459.616814254834367
@@ 2 3 -459.379894722997165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3490 %
Double Excitation Contribution (+/-): 0.1772 % / 0.4737 %
||T1||/||T2|| : 12.3539
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 | | 0.972884 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.019833 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.018624 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.019380 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.018831 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.024737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.199348
Printed all double excitations greater than 0.016136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5004 %
Double Excitation Contribution (+/-): 0.1225 % / 0.3770 %
||T1||/||T2|| : 14.1131
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 | | 0.970037 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.015050 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.014176 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.015050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.199500
Printed all double excitations greater than 0.014136
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4600 %
Double Excitation Contribution (+/-): 0.1319 % / 0.4081 %
||T1||/||T2|| : 13.5711
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 | | 0.977579 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.020196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199459
Printed all double excitations greater than 0.014697
*******************************************************************************
--------------------------
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 0.3775085181 10.2725293281
2 0.6120874824 16.6557476529
3 0.8356051272 22.7379721647
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.810018400889703
@@ 3 2 -459.575439436600107
@@ 3 3 -459.351921791747770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7948 %
Double Excitation Contribution : 2.2052 %
||T1||/||T2|| : 6.6594
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 | | 0.978896 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.040492 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.040683 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.031629 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.041022 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.039519 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.046619 |
| 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.031629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197783
Printed all double excitations greater than 0.029700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1265 %
Double Excitation Contribution : 1.8735 %
||T1||/||T2|| : 7.2370
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 | | 0.974504 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.034732 |
| 1 1 3 1 | 8 6 1 1 | 15 6 | 90 | -0.028006 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.031063 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.048252 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.031063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198118
Printed all double excitations greater than 0.027375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9136 %
Double Excitation Contribution : 2.0864 %
||T1||/||T2|| : 6.8505
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 | | 0.982644 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 7 2 2 | 6 15 | 216 | 0.029332 |
| 1 1 3 1 | 8 1 1 2 | 15 9 | 135 | -0.030459 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.041238 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.037815 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.032062 |
| 1 1 3 1 | 6 7 1 2 | 13 15 | 223 | -0.030459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197903
Printed all double excitations greater than 0.028889
*******************************************************************************
--------------------------
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 0.3560342647 9.6881851674
2 0.5707126641 15.5298815773
3 0.8076321960 21.9767899850
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.831492654317287
@@ 3 2 -459.616814254834367
@@ 3 3 -459.379894722997165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3490 %
Double Excitation Contribution (+/-): 0.1772 % / 0.4737 %
||T1||/||T2|| : 12.3539
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 | | 0.972884 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.019380 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.019833 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.018831 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.024737 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.018624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.199348
Printed all double excitations greater than 0.016136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5004 %
Double Excitation Contribution (+/-): 0.1225 % / 0.3770 %
||T1||/||T2|| : 14.1131
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 | | 0.970037 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.014176 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.015050 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.015050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.199500
Printed all double excitations greater than 0.014136
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4600 %
Double Excitation Contribution (+/-): 0.1319 % / 0.4081 %
||T1||/||T2|| : 13.5711
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 | | 0.977579 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.020196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199459
Printed all double excitations greater than 0.014697
*******************************************************************************
--------------------------
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 0.8556975395 23.2847145161
2 0.8564407933 23.3049394787
3 0.9195162431 25.0213097771
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.331829379425130
@@ 4 2 -459.331086125704758
@@ 4 3 -459.268010675916742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5516 %
Double Excitation Contribution : 1.4484 %
||T1||/||T2|| : 8.2488
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 | | -0.700746 |
| 3 2 | 1 1 | 3 | | 0.700746 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.027645 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.027645 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.027645 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.027645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198546
Printed all double excitations greater than 0.024070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5515 %
Double Excitation Contribution : 1.4485 %
||T1||/||T2|| : 8.2485
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 | | 0.701414 |
| 3 2 | 1 1 | 3 | | 0.701414 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.027663 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.027663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198546
Printed all double excitations greater than 0.024071
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6320 %
Double Excitation Contribution : 1.3680 %
||T1||/||T2|| : 8.4910
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 | | -0.701005 |
| 3 2 | 2 1 | 4 | | 0.701005 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.029311 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.029311 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.029311 |
| 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.029311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198627
Printed all double excitations greater than 0.023393
*******************************************************************************
--------------------------
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 0.8178131704 22.2538283919
2 0.8585223380 23.3615811930
3 0.8806539348 23.9638125758
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.369713748564266
@@ 4 2 -459.329004580939340
@@ 4 3 -459.306872984173992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6239 %
Double Excitation Contribution (+/-): 0.0920 % / 0.2841 %
||T1||/||T2|| : 16.2757
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 | | 0.704039 |
| 3 2 | 1 1 | 3 | | 0.704039 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.013019 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.013019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199624
Printed all double excitations greater than 0.012265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5707 %
Double Excitation Contribution (+/-): 0.0884 % / 0.3409 %
||T1||/||T2|| : 15.2291
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 | | 0.704604 |
| 3 2 | 1 1 | 3 | | -0.704604 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.009943 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.002623 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009826 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.002623 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | -0.004372 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.005537 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.004372 |
| 3 2 1 1 | 1 1 2 2 | 4 4 | (-) 49 | -0.002949 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | -0.005200 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | -0.002741 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | -0.005537 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | -0.009826 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.005200 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.002741 |
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.005779 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | -0.006281 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.008595 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | 0.008172 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.003987 |
| 1 2 3 1 | 5 1 1 1 | 12 1 | (-) 12 | -0.003495 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.005751 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.008172 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | 0.003002 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.004917 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003178 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.004917 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.005339 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.003281 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.005532 |
| 1 2 3 1 | 8 2 1 2 | 15 5 | (-) 75 | 0.003281 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.005751 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.008172 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.004917 |
| 3 1 1 2 | 2 1 2 1 | 5 7 | (-) 95 | 0.003281 |
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | -0.005779 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.006281 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | 0.008595 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.003002 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.005339 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.008172 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | -0.004917 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.003281 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.003987 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.005532 |
| 3 1 1 2 | 1 7 1 1 | 1 13 | (-) 181 | -0.003495 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | -0.003178 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.004780 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.004354 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.010387 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.008669 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (+) 142 | 0.003917 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.003512 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.004780 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | (+) 172 | 0.004577 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.002737 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.004894 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | -0.005733 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.005358 |
| 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | 0.010454 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.008669 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.003512 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.004780 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.002737 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | -0.004780 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 129 | 0.003740 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | 0.008022 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 132 | 0.004077 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | -0.004756 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 143 | 0.003740 |
| 1 1 3 2 | 2 4 1 1 | 9 10 | (-) 144 | 0.004362 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | 0.004894 |
| 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | 0.003660 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | -0.004894 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | -0.004894 |
| 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | -0.010454 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.005358 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.005733 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (+) 173 | -0.007625 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.008022 |
| 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | 0.003660 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | 0.005358 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | -0.005358 |
| 1 1 3 2 | 1 7 1 1 | 8 13 | (-) 188 | 0.004077 |
| 1 1 3 2 | 2 7 1 1 | 9 13 | (+) 189 | -0.003295 |
| 1 1 3 2 | 4 7 1 1 | 11 13 | (+) 191 | -0.002931 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | -0.008163 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | 0.004629 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | 0.003741 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | -0.003461 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.005751 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.008163 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.004391 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.004927 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | 0.004629 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | 0.008163 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.002756 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | -0.010674 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | 0.006031 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | -0.003766 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (-) 301 | 0.003414 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | (+) 302 | 0.002849 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | 0.003391 |
| 3 1 2 1 | 2 6 1 2 | 4 14 | (-) 333 | -0.003651 |
| 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | -0.003741 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | -0.004629 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004886 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003461 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.005751 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | 0.008163 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.004391 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.004927 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.004629 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | -0.003552 |
| 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | 0.005279 |
| 2 1 3 1 | 3 2 1 2 | 8 10 | (+) 305 | 0.002915 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | 0.006475 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | 0.002756 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | -0.004886 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.003552 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.010674 |
| 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005279 |
| 4 2 1 2 | 1 3 2 1 | 2 19 | (+) 371 | -0.002915 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.006031 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.003766 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (-) 367 | -0.003414 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | (+) 368 | -0.002849 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.006475 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003391 |
| 3 3 2 3 | 1 3 1 1 | 3 22 | (-) 396 | 0.003651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.199570
Printed all double excitations greater than 0.002621
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6989 %
Double Excitation Contribution (+/-): 0.0669 % / 0.2342 %
||T1||/||T2|| : 18.1969
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 | | 0.701418 |
| 3 2 | 2 1 | 4 | | 0.701418 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.013869 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.013869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199699
Printed all double excitations greater than 0.010974
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 : -460.1875269189719688
Iter. 1: Coupled cluster CCSD energy : -460.2001436137651353
Iter. 2: Coupled cluster CCSD energy : -460.2026748565143066
Iter. 3: Coupled cluster CCSD energy : -460.2027908236048006
Iter. 4: Coupled cluster CCSD energy : -460.2027885071260016
Iter. 5: Coupled cluster CCSD energy : -460.2027855961054001
Iter. 6: Coupled cluster CCSD energy : -460.2027864131241586
Iter. 7: Coupled cluster CCSD energy : -460.2027863686677165
Iter. 8: Coupled cluster CCSD energy : -460.2027863618442893
CCSD energy converged to within 0.10D-07 is -460.202786361844
Final 2-norm of the CC vector function: 7.41491242D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0416885581
Total RSTAR energy: -460.1875269190
Total CCSD energy: -460.2027863618
+--------------------------------------------+
! 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 0.5548197545 15.0974135078
2 0.7998921696 21.7661731523
3 0.8503677737 23.1396842098
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.647966607314686
@@ 1 2 -459.402894192289011
@@ 1 3 -459.352418588149590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9576 %
Double Excitation Contribution : 4.0424 %
||T1||/||T2|| : 4.8722
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 | | 0.971902 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.053755 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.054515 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.074204 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.044937 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.042613 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.042454 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.044937 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.042613 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.042454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.195916
Printed all double excitations greater than 0.040211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8495 %
Double Excitation Contribution : 4.1505 %
||T1||/||T2|| : 4.8056
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 | | 0.901075 |
| 2 2 | 2 1 | 18 | | -0.230536 |
| 3 3 | 2 1 | 21 | | -0.230536 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.051653 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.051196 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.046948 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.046948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.195806
Printed all double excitations greater than 0.040745
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0479 %
Double Excitation Contribution : 2.9521 %
||T1||/||T2|| : 5.7336
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 | | -0.696133 |
| 3 3 | 1 1 | 20 | | 0.696133 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.047115 |
| 1 1 2 2 | 4 1 1 1 | 10 7 | 305 | 0.035150 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.047115 |
| 1 1 3 3 | 4 1 1 1 | 11 8 | 436 | 0.035150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197026
Printed all double excitations greater than 0.034364
--------------------------
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 0.5009424025 13.6313361816
2 0.6987215632 19.0131809107
3 0.7587428586 20.6464434414
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.701843959340295
@@ 1 2 -459.504064798692525
@@ 1 3 -459.444043503264936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0756 %
Double Excitation Contribution (+/-): 0.1755 % / 0.7489 %
||T1||/||T2|| : 10.3527
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 | | 0.951832 |
| 1 1 | 2 2 | 10 | | -0.243906 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.024829 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.021739 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.021571 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.019305 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.021571 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.019305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199073
Printed all double excitations greater than 0.019229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2011 %
Double Excitation Contribution (+/-): 0.1250 % / 0.6740 %
||T1||/||T2|| : 11.1430
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 | | 0.247366 |
| 1 1 | 2 2 | 10 | | 0.935910 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.023106 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.018926 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.022657 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.022657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.199199
Printed all double excitations greater than 0.017877
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6163 %
Double Excitation Contribution (+/-): 0.1036 % / 0.2800 %
||T1||/||T2|| : 16.1137
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 | | 0.235532 |
| 1 1 | 3 2 | 11 | | 0.204890 |
| 2 2 | 1 1 | 17 | | 0.662796 |
| 3 3 | 1 1 | 20 | | 0.662796 |
+-----------------------------------------------------------------------------+
| 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.013060 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.013060 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.013060 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.013060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199616
Printed all double excitations greater than 0.012388
*******************************************************************************
--------------------------
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 0.3744290705 10.1887332975
2 0.6073605403 16.5271210163
3 0.8258803531 22.4733475985
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.828357291317673
@@ 2 2 -459.595425821535514
@@ 2 3 -459.376906008788183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8046 %
Double Excitation Contribution : 3.1954 %
||T1||/||T2|| : 5.5041
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 | | 0.973578 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.049693 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.042506 |
| 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.037938 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.056370 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.042504 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.055119 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.037938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.196779
Printed all double excitations greater than 0.035752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9416 %
Double Excitation Contribution : 3.0584 %
||T1||/||T2|| : 5.6300
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 | | 0.968450 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.067259 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.046405 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.037172 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.037172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.196918
Printed all double excitations greater than 0.034977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8026 %
Double Excitation Contribution : 4.1974 %
||T1||/||T2|| : 4.7775
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 | | 0.971796 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.048966 |
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.055401 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.041506 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.053998 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.046569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195758
Printed all double excitations greater than 0.040975
*******************************************************************************
--------------------------
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 0.3537968324 9.6273015388
2 0.5675957902 15.4450671235
3 0.7998708852 21.7655939748
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.848989529441951
@@ 2 2 -459.635190571630176
@@ 2 3 -459.402915476670614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1436 %
Double Excitation Contribution (+/-): 0.1715 % / 0.6849 %
||T1||/||T2|| : 10.7593
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 | | 0.971819 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.024312 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.020781 |
| 2 1 1 1 | 1 6 2 2 | 4 14 | (-) 199 | 0.018681 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.020749 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.029376 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | (-) 309 | -0.018681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.199142
Printed all double excitations greater than 0.018509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2767 %
Double Excitation Contribution (+/-): 0.1175 % / 0.6058 %
||T1||/||T2|| : 11.7156
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 | | 0.969370 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.017361 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.019360 |
| 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | -0.017151 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.019360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.199275
Printed all double excitations greater than 0.017009
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9706 %
Double Excitation Contribution (+/-): 0.1439 % / 0.8856 %
||T1||/||T2|| : 9.8051
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 | | 0.976724 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.028447 |
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.029393 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.022877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020292
*******************************************************************************
--------------------------
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 0.3744290705 10.1887332975
2 0.6073605403 16.5271210163
3 0.8258803531 22.4733475985
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.828357291317673
@@ 3 2 -459.595425821535514
@@ 3 3 -459.376906008788183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8046 %
Double Excitation Contribution : 3.1954 %
||T1||/||T2|| : 5.5041
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 | | 0.973578 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.056370 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.042506 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.037938 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.049693 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.042504 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.055119 |
| 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.037938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.196779
Printed all double excitations greater than 0.035752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9416 %
Double Excitation Contribution : 3.0584 %
||T1||/||T2|| : 5.6300
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 | | 0.968450 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.046405 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.037172 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.067259 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.037172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.196918
Printed all double excitations greater than 0.034977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8026 %
Double Excitation Contribution : 4.1974 %
||T1||/||T2|| : 4.7775
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 | | 0.971796 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.048966 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.041506 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.055401 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.053998 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.046569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195758
Printed all double excitations greater than 0.040975
*******************************************************************************
--------------------------
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 0.3537968324 9.6273015388
2 0.5675957902 15.4450671235
3 0.7998708852 21.7655939748
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.848989529441951
@@ 3 2 -459.635190571630176
@@ 3 3 -459.402915476670614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1436 %
Double Excitation Contribution (+/-): 0.1715 % / 0.6849 %
||T1||/||T2|| : 10.7593
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 | | 0.971819 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.020781 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | (-) 133 | -0.018681 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.024312 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.020749 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.029376 |
| 1 1 3 1 | 4 7 1 2 | 11 15 | (-) 221 | -0.018681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.199142
Printed all double excitations greater than 0.018509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2767 %
Double Excitation Contribution (+/-): 0.1175 % / 0.6058 %
||T1||/||T2|| : 11.7156
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 | | 0.969370 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.017361 |
| 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | -0.017151 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.019360 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.019360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.199275
Printed all double excitations greater than 0.017009
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9706 %
Double Excitation Contribution (+/-): 0.1439 % / 0.8856 %
||T1||/||T2|| : 9.8051
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 | | 0.976724 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.028447 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.022877 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.029393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020292
*******************************************************************************
--------------------------
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 0.8486166109 23.0920326462
2 0.8503679790 23.1396897957
3 0.9138438031 24.8669548346
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.354169750940912
@@ 4 2 -459.352418382870098
@@ 4 3 -459.288942558723591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0124 %
Double Excitation Contribution : 2.9876 %
||T1||/||T2|| : 5.6984
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 | | -0.695364 |
| 3 2 | 1 1 | 3 | | 0.695364 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.034572 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.034572 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.034572 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.034572 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.034852 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.034852 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.034852 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.034852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196990
Printed all double excitations greater than 0.034569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6335 %
Double Excitation Contribution : 3.3665 %
||T1||/||T2|| : 5.3576
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 | | 0.694645 |
| 3 2 | 1 1 | 3 | | 0.694645 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.046818 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.047015 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.047015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196605
Printed all double excitations greater than 0.036696
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3680 %
Double Excitation Contribution : 2.6320 %
||T1||/||T2|| : 6.0822
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 | | -0.696629 |
| 3 2 | 2 1 | 4 | | 0.696629 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.036968 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.036968 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.036968 |
| 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.036968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197350
Printed all double excitations greater than 0.032447
*******************************************************************************
--------------------------
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 0.8135617712 22.1381419342
2 0.8492818515 23.1101347649
3 0.8768583628 23.8605298075
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.389224590661399
@@ 4 2 -459.353504510300240
@@ 4 3 -459.325927999057797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3408 %
Double Excitation Contribution (+/-): 0.0993 % / 0.5599 %
||T1||/||T2|| : 12.2762
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 | | 0.703070 |
| 3 2 | 1 1 | 3 | | 0.703070 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.016674 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.016674 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.017561 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.017561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199340
Printed all double excitations greater than 0.016238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7963 %
Double Excitation Contribution (+/-): 0.1267 % / 1.0770 %
||T1||/||T2|| : 9.0596
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 | | 0.702040 |
| 3 2 | 1 1 | 3 | | -0.702040 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.038883 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.032539 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.032539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.198793
Printed all double excitations greater than 0.021943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4440 %
Double Excitation Contribution (+/-): 0.0717 % / 0.4843 %
||T1||/||T2|| : 13.3737
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 | | 0.700881 |
| 3 2 | 2 1 | 4 | | 0.700881 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.019260 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.019260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199443
Printed all double excitations greater than 0.014913
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 : -460.2027863618442893
Iter. 1: Coupled cluster CC3 energy : -460.2047812209088988
Iter. 2: Coupled cluster CC3 energy : -460.2049213076672913
Iter. 3: Coupled cluster CC3 energy : -460.2049460055249028
Iter. 4: Coupled cluster CC3 energy : -460.2049461559675478
Iter. 5: Coupled cluster CC3 energy : -460.2049457874188647
Iter. 6: Coupled cluster CC3 energy : -460.2049456815475992
Iter. 7: Coupled cluster CC3 energy : -460.2049456428235885
Iter. 8: Coupled cluster CC3 energy : -460.2049456450352523
CC3 energy converged to within 0.10D-07 is -460.204945645035
Final 2-norm of the CC vector function: 1.21304062D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0416885581
Total RSTAR energy: -460.2027863618
Total CC3 energy: -460.2049456450
+--------------------------------------------+
! 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= 0.850368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5531163143 15.0510605412
2 0.7978448225 21.7104620036
3 0.8471458677 23.0520116867
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.651829330734358
@@ 1 2 -459.407100822584539
@@ 1 3 -459.357799777377238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4168 %
Double Excitation Contribution : 4.5832 %
||T1||/||T2|| : 4.5628
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 | | 0.969054 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.056925 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.062643 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.078476 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.047112 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.046456 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.045459 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.047112 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.046456 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.045459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.195363
Printed all double excitations greater than 0.042817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3327 %
Double Excitation Contribution : 4.6673 %
||T1||/||T2|| : 4.5195
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 | | 0.897449 |
| 2 2 | 2 1 | 18 | | -0.229082 |
| 3 3 | 2 1 | 21 | | -0.229082 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.053543 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.053559 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.048563 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.048563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.195277
Printed all double excitations greater than 0.043208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7803 %
Double Excitation Contribution : 5.2197 %
||T1||/||T2|| : 4.2612
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 | | -0.687624 |
| 3 3 | 1 1 | 20 | | 0.687624 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.067621 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.088698 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.067621 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.088698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.194710
Printed all double excitations greater than 0.045693
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= 0.847146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.553117 15.051085
2 0.797847 21.710529
3 0.847150 23.052134
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.357795299002476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4168 %
Double Excitation Contribution : 4.5832 %
||T1||/||T2|| : 4.5628
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 | | 0.969054 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.056925 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.062643 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.078476 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.047112 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.046456 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.045459 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.047112 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.046456 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.045459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.195363
Printed all double excitations greater than 0.042817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3327 %
Double Excitation Contribution : 4.6673 %
||T1||/||T2|| : 4.5195
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 | | 0.897449 |
| 2 2 | 2 1 | 18 | | -0.229082 |
| 3 3 | 2 1 | 21 | | -0.229082 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.053543 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.053559 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.048563 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.048563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.195277
Printed all double excitations greater than 0.043208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7803 %
Double Excitation Contribution : 5.2197 %
||T1||/||T2|| : 4.2612
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 | | -0.687624 |
| 3 3 | 1 1 | 20 | | 0.687624 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.067621 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.088698 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.067621 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.088698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.194710
Printed all double excitations greater than 0.045693
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= 0.797847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.553156 15.052130
2 0.797894 21.711808
Converged root to diff. -0.000047 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.407051365734048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4279 %
Double Excitation Contribution : 4.5721 %
||T1||/||T2|| : 4.5685
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 | | 0.969112 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.056861 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.062466 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.078402 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.047069 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.046374 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.045400 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.047069 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.046374 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.045400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.195374
Printed all double excitations greater than 0.042765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3417 %
Double Excitation Contribution : 4.6583 %
||T1||/||T2|| : 4.5241
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 | | 0.897502 |
| 2 2 | 2 1 | 18 | | -0.229082 |
| 3 3 | 2 1 | 21 | | -0.229082 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.053500 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.053519 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.048531 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.048531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.195286
Printed all double excitations greater than 0.043166
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.553156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.553329 15.056840
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.553329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.553329 15.056839
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 -459.651616981201755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4754 %
Double Excitation Contribution : 4.5246 %
||T1||/||T2|| : 4.5936
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 | | 0.969365 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.056607 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.061670 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.078098 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.046905 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.046049 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.045148 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.046905 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.046049 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.045148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195423
Printed all double excitations greater than 0.042542
--------------------------
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= 0.758743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5000028418 13.6057694356
2 0.6975563505 18.9814738603
3 0.7571015653 20.6017815800
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.704942803187407
@@ 1 2 -459.507389294582879
@@ 1 3 -459.447844079711672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9803 %
Double Excitation Contribution (+/-): 0.1913 % / 0.8284 %
||T1||/||T2|| : 9.8521
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 | | 0.951514 |
| 1 1 | 2 2 | 10 | | -0.243140 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.026335 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.022936 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.022465 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.020714 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.022465 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.020714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198978
Printed all double excitations greater than 0.020196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1317 %
Double Excitation Contribution (+/-): 0.1351 % / 0.7332 %
||T1||/||T2|| : 10.6850
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 | | 0.245341 |
| 1 1 | 2 2 | 10 | | 0.935685 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.024005 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.019693 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.023370 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.023370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.199130
Printed all double excitations greater than 0.018636
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5885 %
Double Excitation Contribution (+/-): 0.1089 % / 0.3026 %
||T1||/||T2|| : 15.5565
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 | | 0.234331 |
| 1 1 | 3 2 | 11 | | 0.203575 |
| 2 2 | 1 1 | 17 | | 0.663094 |
| 3 3 | 1 1 | 20 | | 0.663095 |
+-----------------------------------------------------------------------------+
| 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.013245 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.013245 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.013245 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.013245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199588
Printed all double excitations greater than 0.012830
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= 0.757102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.500003 13.605760
2 0.697557 18.981479
3 0.757102 20.601803
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.447843288583670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9803 %
Double Excitation Contribution (+/-): 0.1913 % / 0.8284 %
||T1||/||T2|| : 9.8521
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 | | 0.951515 |
| 1 1 | 2 2 | 10 | | -0.243139 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.026335 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.022936 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.022465 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.020714 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.022465 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.020714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198978
Printed all double excitations greater than 0.020196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1317 %
Double Excitation Contribution (+/-): 0.1351 % / 0.7332 %
||T1||/||T2|| : 10.6850
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 | | 0.245339 |
| 1 1 | 2 2 | 10 | | 0.935686 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.024005 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.019693 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.023370 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.023370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.199130
Printed all double excitations greater than 0.018636
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5885 %
Double Excitation Contribution (+/-): 0.1089 % / 0.3026 %
||T1||/||T2|| : 15.5565
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 | | 0.234331 |
| 1 1 | 3 2 | 11 | | 0.203575 |
| 2 2 | 1 1 | 17 | | 0.663095 |
| 3 3 | 1 1 | 20 | | 0.663095 |
+-----------------------------------------------------------------------------+
| 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.013245 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.013245 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.013245 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.013245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199588
Printed all double excitations greater than 0.012830
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= 0.697557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.500029 13.606487
2 0.697593 18.982482
Converged root to diff. -0.000037 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.507352254293551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9820 %
Double Excitation Contribution (+/-): 0.1909 % / 0.8270 %
||T1||/||T2|| : 9.8607
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 | | 0.951525 |
| 1 1 | 2 2 | 10 | | -0.243144 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.026303 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.022916 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.022448 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.020687 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.022448 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.020687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198979
Printed all double excitations greater than 0.020179
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1331 %
Double Excitation Contribution (+/-): 0.1348 % / 0.7321 %
||T1||/||T2|| : 10.6937
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 | | 0.245362 |
| 1 1 | 2 2 | 10 | | 0.935691 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.023988 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.019677 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.023354 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.023354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.018621
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.500029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.500123 13.609036
Converged root to diff. -0.000094 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.704822757933755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9884 %
Double Excitation Contribution (+/-): 0.1899 % / 0.8217 %
||T1||/||T2|| : 9.8919
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 | | 0.951561 |
| 1 1 | 2 2 | 10 | | -0.243134 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.026202 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.022844 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.022395 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.020589 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.022395 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.020589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198986
Printed all double excitations greater than 0.020116
*******************************************************************************
--------------------------
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= 0.825880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3728031588 10.1444899901
2 0.6052312204 16.4691792732
3 0.8240286505 22.4229602083
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.832142486187536
@@ 2 2 -459.599714424670935
@@ 2 3 -459.380916994552138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4240 %
Double Excitation Contribution : 3.5760 %
||T1||/||T2|| : 5.1927
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 | | 0.971316 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.058072 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.045654 |
| 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.038786 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.060238 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.045530 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.057995 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.038786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.196391
Printed all double excitations greater than 0.037821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6726 %
Double Excitation Contribution : 3.3274 %
||T1||/||T2|| : 5.3901
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 | | 0.967070 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.070439 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.048296 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.037781 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.037781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196644
Printed all double excitations greater than 0.036482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2062 %
Double Excitation Contribution : 4.7938 %
||T1||/||T2|| : 4.4565
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 | | 0.968587 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.067014 |
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.058162 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.050416 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.055346 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.047226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195147
Printed all double excitations greater than 0.043789
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= 0.824029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372804 10.144511
2 0.605233 16.469216
3 0.824030 22.422996
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.380915681219506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4240 %
Double Excitation Contribution : 3.5760 %
||T1||/||T2|| : 5.1927
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 | | 0.971316 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.058072 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.045654 |
| 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.038786 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.060238 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.045531 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.057995 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.038786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.196391
Printed all double excitations greater than 0.037821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6726 %
Double Excitation Contribution : 3.3274 %
||T1||/||T2|| : 5.3901
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 | | 0.967070 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.070439 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.048296 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.037781 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.037781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196644
Printed all double excitations greater than 0.036482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2062 %
Double Excitation Contribution : 4.7938 %
||T1||/||T2|| : 4.4565
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 | | 0.968587 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.067014 |
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.058162 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.050416 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.055346 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.047226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195147
Printed all double excitations greater than 0.043789
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= 0.605233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372941 10.148236
2 0.605413 16.474125
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= 0.605413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372941 10.148234
2 0.605413 16.474122
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 -459.599532788483430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4543 %
Double Excitation Contribution : 3.5457 %
||T1||/||T2|| : 5.2156
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 | | 0.971497 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.057333 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.045384 |
| 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.038721 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.059952 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.045328 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.057752 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.038721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196422
Printed all double excitations greater than 0.037660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6931 %
Double Excitation Contribution : 3.3069 %
||T1||/||T2|| : 5.4073
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 | | 0.967184 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.070242 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.048147 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.037740 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.037740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.196665
Printed all double excitations greater than 0.036370
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.372941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373074 10.151860
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.373074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373074 10.151858
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 -459.831871698435293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4813 %
Double Excitation Contribution : 3.5187 %
||T1||/||T2|| : 5.2364
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 | | 0.971656 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.056672 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.045150 |
| 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.038660 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.059690 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.045144 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.057537 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.038660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196450
Printed all double excitations greater than 0.037516
*******************************************************************************
--------------------------
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= 0.799871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3524780103 9.5914145630
2 0.5659061294 15.3990891143
3 0.7981085350 21.7176379875
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.852467634766697
@@ 2 2 -459.639039515619686
@@ 2 3 -459.406837110021456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0461 %
Double Excitation Contribution (+/-): 0.1905 % / 0.7634 %
||T1||/||T2|| : 10.1899
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 | | 0.970911 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.028307 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.022288 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.022256 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.031064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.199044
Printed all double excitations greater than 0.019533
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2006 %
Double Excitation Contribution (+/-): 0.1323 % / 0.6671 %
||T1||/||T2|| : 11.1397
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 | | 0.969046 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.019702 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.018081 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.019667 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.017959 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.019667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.199199
Printed all double excitations greater than 0.017882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7684 %
Double Excitation Contribution (+/-): 0.1521 % / 1.0795 %
||T1||/||T2|| : 8.9552
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 | | 0.975488 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.041664 |
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.030724 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.029000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198765
Printed all double excitations greater than 0.022195
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= 0.798109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352478 9.591408
2 0.565907 15.399101
3 0.798109 21.717648
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.406836746228976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0461 %
Double Excitation Contribution (+/-): 0.1905 % / 0.7634 %
||T1||/||T2|| : 10.1899
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 | | 0.970912 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.028307 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.022288 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.022256 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.031064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.199044
Printed all double excitations greater than 0.019533
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2006 %
Double Excitation Contribution (+/-): 0.1323 % / 0.6671 %
||T1||/||T2|| : 11.1397
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 | | 0.969047 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.019702 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.018081 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.019667 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.017959 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.019667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.199199
Printed all double excitations greater than 0.017882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7684 %
Double Excitation Contribution (+/-): 0.1521 % / 1.0795 %
||T1||/||T2|| : 8.9552
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 | | 0.975488 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.041664 |
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.030724 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.029000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198765
Printed all double excitations greater than 0.022195
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= 0.565907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352605 9.594864
2 0.566069 15.403518
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= 0.566069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352605 9.594864
2 0.566069 15.403517
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 -459.638876800618448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0542 %
Double Excitation Contribution (+/-): 0.1889 % / 0.7569 %
||T1||/||T2|| : 10.2340
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 | | 0.970995 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.027934 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.022157 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.022151 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.030918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199052
Printed all double excitations greater than 0.019450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2070 %
Double Excitation Contribution (+/-): 0.1310 % / 0.6620 %
||T1||/||T2|| : 11.1852
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 | | 0.969098 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.019315 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.018027 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.019646 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.017833 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.019646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.199205
Printed all double excitations greater than 0.017810
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.352605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352711 9.597758
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.352711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352711 9.597758
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 -459.852234510617507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0606 %
Double Excitation Contribution (+/-): 0.1877 % / 0.7517 %
||T1||/||T2|| : 10.2687
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 | | 0.971058 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.027639 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.022058 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.022069 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.030805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199058
Printed all double excitations greater than 0.019385
*******************************************************************************
--------------------------
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= 0.825880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3728031588 10.1444899901
2 0.6052312204 16.4691792732
3 0.8240286505 22.4229602083
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.832142486187536
@@ 3 2 -459.599714424670935
@@ 3 3 -459.380916994552138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4240 %
Double Excitation Contribution : 3.5760 %
||T1||/||T2|| : 5.1927
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 | | 0.971316 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.060238 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.045654 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.038786 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.058072 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.045530 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.057995 |
| 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.038786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.196391
Printed all double excitations greater than 0.037821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6726 %
Double Excitation Contribution : 3.3274 %
||T1||/||T2|| : 5.3901
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 | | 0.967070 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.048296 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.037781 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.070439 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.037781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196644
Printed all double excitations greater than 0.036482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2062 %
Double Excitation Contribution : 4.7938 %
||T1||/||T2|| : 4.4565
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 | | 0.968587 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.067014 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.050416 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.058162 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.055346 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.047226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195147
Printed all double excitations greater than 0.043789
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= 0.824029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372804 10.144511
2 0.605233 16.469216
3 0.824030 22.422996
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.380915681219506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4240 %
Double Excitation Contribution : 3.5760 %
||T1||/||T2|| : 5.1927
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 | | 0.971316 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.060238 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.045654 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.038786 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.058072 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.045531 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.057995 |
| 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.038786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.196391
Printed all double excitations greater than 0.037821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6726 %
Double Excitation Contribution : 3.3274 %
||T1||/||T2|| : 5.3901
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 | | 0.967070 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.048296 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.037781 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.070439 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.037781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196644
Printed all double excitations greater than 0.036482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2062 %
Double Excitation Contribution : 4.7938 %
||T1||/||T2|| : 4.4565
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 | | 0.968587 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.067014 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.050416 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.058162 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.055346 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.047226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195147
Printed all double excitations greater than 0.043789
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= 0.605233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372941 10.148236
2 0.605413 16.474125
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= 0.605413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372941 10.148234
2 0.605413 16.474122
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 -459.599532788483430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4543 %
Double Excitation Contribution : 3.5457 %
||T1||/||T2|| : 5.2156
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 | | 0.971497 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.059952 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.045384 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.038721 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.057333 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.045328 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.057752 |
| 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.038721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196422
Printed all double excitations greater than 0.037660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6931 %
Double Excitation Contribution : 3.3069 %
||T1||/||T2|| : 5.4073
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 | | 0.967184 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.048147 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.037740 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.070242 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.037740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.196665
Printed all double excitations greater than 0.036370
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.372941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373074 10.151860
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.373074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373074 10.151858
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 -459.831871698435293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4813 %
Double Excitation Contribution : 3.5187 %
||T1||/||T2|| : 5.2364
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 | | 0.971656 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.059690 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.045150 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.038660 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.056672 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.045144 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.057537 |
| 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.038660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196450
Printed all double excitations greater than 0.037516
*******************************************************************************
--------------------------
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= 0.799871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3524780103 9.5914145630
2 0.5659061294 15.3990891143
3 0.7981085350 21.7176379875
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.852467634766697
@@ 3 2 -459.639039515619686
@@ 3 3 -459.406837110021456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0461 %
Double Excitation Contribution (+/-): 0.1905 % / 0.7634 %
||T1||/||T2|| : 10.1899
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 | | 0.970911 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.022288 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.028307 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.022256 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.031064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.199044
Printed all double excitations greater than 0.019533
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2006 %
Double Excitation Contribution (+/-): 0.1323 % / 0.6671 %
||T1||/||T2|| : 11.1397
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 | | 0.969046 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.017959 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.018081 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.019667 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.019702 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.019667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.199199
Printed all double excitations greater than 0.017882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7684 %
Double Excitation Contribution (+/-): 0.1521 % / 1.0795 %
||T1||/||T2|| : 8.9552
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 | | 0.975488 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.041664 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.029000 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.030724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198765
Printed all double excitations greater than 0.022195
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= 0.798109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352478 9.591408
2 0.565907 15.399101
3 0.798109 21.717648
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.406836746228976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0461 %
Double Excitation Contribution (+/-): 0.1905 % / 0.7634 %
||T1||/||T2|| : 10.1899
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 | | 0.970912 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.022288 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.028307 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.022256 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.031064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.199044
Printed all double excitations greater than 0.019533
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2006 %
Double Excitation Contribution (+/-): 0.1323 % / 0.6671 %
||T1||/||T2|| : 11.1397
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 | | 0.969047 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.017959 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.018081 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.019667 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.019702 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.019667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.199199
Printed all double excitations greater than 0.017882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7684 %
Double Excitation Contribution (+/-): 0.1521 % / 1.0795 %
||T1||/||T2|| : 8.9552
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 | | 0.975488 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.041664 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.029000 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.030724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198765
Printed all double excitations greater than 0.022195
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= 0.565907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352605 9.594864
2 0.566069 15.403518
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= 0.566069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352605 9.594864
2 0.566069 15.403517
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 -459.638876800618448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0542 %
Double Excitation Contribution (+/-): 0.1889 % / 0.7569 %
||T1||/||T2|| : 10.2340
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 | | 0.970995 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.022157 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.027934 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.022151 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.030918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199052
Printed all double excitations greater than 0.019450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2070 %
Double Excitation Contribution (+/-): 0.1310 % / 0.6620 %
||T1||/||T2|| : 11.1852
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 | | 0.969098 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.017833 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.018027 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.019646 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.019315 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.019646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.199205
Printed all double excitations greater than 0.017810
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.352605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352711 9.597758
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.352711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352711 9.597758
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 -459.852234510617507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0606 %
Double Excitation Contribution (+/-): 0.1877 % / 0.7517 %
||T1||/||T2|| : 10.2687
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 | | 0.971058 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.022058 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.027639 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.022069 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.030805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199058
Printed all double excitations greater than 0.019385
*******************************************************************************
--------------------------
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= 0.913844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8464555054 23.0332259748
2 0.8470225638 23.0486564181
3 0.8984395457 24.4477836681
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.358490139607284
@@ 4 2 -459.357923081233707
@@ 4 3 -459.306506099311150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8314 %
Double Excitation Contribution : 3.1686 %
||T1||/||T2|| : 5.5281
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 | | -0.694609 |
| 3 2 | 1 1 | 3 | | 0.694609 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.035986 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.035986 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.035986 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.035986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.196806
Printed all double excitations greater than 0.035601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3586 %
Double Excitation Contribution : 6.6414 %
||T1||/||T2|| : 3.7493
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 | | 0.682425 |
| 3 2 | 1 1 | 3 | | 0.682425 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.140498 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.090510 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.090510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.193245
Printed all double excitations greater than 0.051542
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.0638 %
Double Excitation Contribution : 89.9362 %
||T1||/||T2|| : 0.3345
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 | | 0.143293 |
| 2 3 | 2 1 | 7 | | 0.172441 |
| 3 2 | 1 1 | 3 | | 0.143293 |
| 3 2 | 2 1 | 4 | | 0.172441 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.808319 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.303153 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.303153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.063447
Printed all double excitations greater than 0.189669
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= 0.898440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.846467 23.033543
2 0.847053 23.049478
3 0.898962 24.462006
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= 0.898962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.846467 23.033533
2 0.847052 23.049450
3 0.898944 24.461523
Converged root to diff. 0.000018 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.306001180298495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8314 %
Double Excitation Contribution : 3.1686 %
||T1||/||T2|| : 5.5281
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 | | -0.694609 |
| 3 2 | 1 1 | 3 | | 0.694609 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.035986 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.035986 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.035986 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.035986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.196806
Printed all double excitations greater than 0.035601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4256 %
Double Excitation Contribution : 6.5744 %
||T1||/||T2|| : 3.7697
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 | | 0.682674 |
| 3 2 | 1 1 | 3 | | 0.682674 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.138961 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.089932 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.089932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.193314
Printed all double excitations greater than 0.051281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.2640 %
Double Excitation Contribution : 89.7360 %
||T1||/||T2|| : 0.3382
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 | | 0.142171 |
| 2 3 | 2 1 | 7 | | 0.176227 |
| 3 2 | 1 1 | 3 | | 0.142171 |
| 3 2 | 2 1 | 4 | | 0.176227 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.806997 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.303227 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.303227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.064075
Printed all double excitations greater than 0.189458
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= 0.847052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.846509 23.034690
2 0.847152 23.052177
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= 0.847152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.846509 23.034688
2 0.847152 23.052172
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.357793870427258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8355 %
Double Excitation Contribution : 3.1645 %
||T1||/||T2|| : 5.5318
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 | | -0.694624 |
| 3 2 | 1 1 | 3 | | 0.694624 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.035957 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.035957 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.035957 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.035957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.196810
Printed all double excitations greater than 0.035578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6379 %
Double Excitation Contribution : 6.3621 %
||T1||/||T2|| : 3.8364
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 | | 0.683460 |
| 3 2 | 1 1 | 3 | | 0.683460 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.134070 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.088072 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.088072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.193533
Printed all double excitations greater than 0.050446
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.846509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.846510 23.034701
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.358435940858783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8355 %
Double Excitation Contribution : 3.1645 %
||T1||/||T2|| : 5.5318
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 | | -0.694624 |
| 3 2 | 1 1 | 3 | | 0.694624 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.035957 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.035957 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.035957 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.035957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.196810
Printed all double excitations greater than 0.035578
*******************************************************************************
--------------------------
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= 0.876858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8113172584 22.0770656346
2 0.8358352352 22.7442337205
3 0.8539745490 23.2378295571
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.393628386631917
@@ 4 2 -459.369110409862515
@@ 4 3 -459.350971096080400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2906 %
Double Excitation Contribution (+/-): 0.1020 % / 0.6074 %
||T1||/||T2|| : 11.8303
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 | | 0.702797 |
| 3 2 | 1 1 | 3 | | 0.702797 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.016929 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.016929 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.018911 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.018911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199289
Printed all double excitations greater than 0.016846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.1684 %
Double Excitation Contribution (+/-): 0.3096 % / 35.5219 %
||T1||/||T2|| : 1.3382
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 | | 0.561453 |
| 3 2 | 1 1 | 3 | | -0.561453 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.492356 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.206664 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.206664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.160210
Printed all double excitations greater than 0.119719
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8097 %
Double Excitation Contribution (+/-): 0.5546 % / 9.6357 %
||T1||/||T2|| : 2.9687
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 | | 0.670015 |
| 3 2 | 1 1 | 3 | | -0.670015 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.266012 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.065103 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.081028 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.081028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.189536
Printed all double excitations greater than 0.063844
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= 0.853975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.811331 22.077434
2 0.836407 22.759793
3 0.854280 23.246143
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= 0.854280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.811331 22.077429
2 0.836400 22.759592
3 0.854276 23.246036
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.350669528962271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2906 %
Double Excitation Contribution (+/-): 0.1020 % / 0.6074 %
||T1||/||T2|| : 11.8303
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 | | 0.702797 |
| 3 2 | 1 1 | 3 | | 0.702797 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.016929 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.016929 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.018911 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.018911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199289
Printed all double excitations greater than 0.016846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.2836 %
Double Excitation Contribution (+/-): 0.2894 % / 33.4270 %
||T1||/||T2|| : 1.4021
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 | | 0.570933 |
| 3 2 | 1 1 | 3 | | -0.570933 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.476455 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.201300 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.201300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.162829
Printed all double excitations greater than 0.116132
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0304 %
Double Excitation Contribution (+/-): 0.5732 % / 10.3963 %
||T1||/||T2|| : 2.8489
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 | | 0.667087 |
| 3 2 | 1 1 | 3 | | -0.667087 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.276432 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.066411 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.085523 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.085523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.188712
Printed all double excitations greater than 0.066241
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= 0.836400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.811341 22.077713
2 0.836830 22.771291
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= 0.836830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.811341 22.077707
2 0.836825 22.771166
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.368120668787014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2906 %
Double Excitation Contribution (+/-): 0.1020 % / 0.6074 %
||T1||/||T2|| : 11.8303
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 | | 0.702797 |
| 3 2 | 1 1 | 3 | | 0.702797 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.016929 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.016929 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.018911 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.018911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199289
Printed all double excitations greater than 0.016846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.9206 %
Double Excitation Contribution (+/-): 0.2736 % / 31.8058 %
||T1||/||T2|| : 1.4551
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 | | 0.578117 |
| 3 2 | 1 1 | 3 | | -0.578117 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.463876 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.196938 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.196938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.164828
Printed all double excitations greater than 0.113277
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.811341
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.811356 22.078107
Converged root to diff. -0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.393590116040798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2906 %
Double Excitation Contribution (+/-): 0.1020 % / 0.6074 %
||T1||/||T2|| : 11.8303
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 | | 0.702797 |
| 3 2 | 1 1 | 3 | | 0.702797 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.016929 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.016929 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.018911 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.018911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199289
Printed all double excitations greater than 0.016846
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0416885581
Total MP2 energy: -460.1872079642
Total CC2 energy: -460.1875269190
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5608302 | 15.26097 | 123087.994 | 97.42 |
| ^1A1 | 2 | 0.8086409 | 22.00424 | 177476.162 | 97.87 |
| ^1A1 | 3 | 0.8564408 | 23.30494 | 187967.022 | 98.71 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5051683 | 13.74633 | 110871.622 | 99.37 |
| ^3A1 | 2 | 0.7035168 | 19.14366 | 154404.079 | 99.50 |
| ^3A1 | 3 | 0.7604308 | 20.69238 | 166895.271 | 99.78 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3775085 | 10.27253 | 82853.542 | 97.79 |
| ^1B1 | 2 | 0.6120875 | 16.65575 | 134337.673 | 98.13 |
| ^1B1 | 3 | 0.8356051 | 22.73797 | 183394.126 | 97.91 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3560343 | 9.68819 | 78140.488 | 99.35 |
| ^3B1 | 2 | 0.5707127 | 15.52988 | 125256.950 | 99.50 |
| ^3B1 | 3 | 0.8076322 | 21.97679 | 177254.777 | 99.46 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3775085 | 10.27253 | 82853.542 | 97.79 |
| ^1B2 | 2 | 0.6120875 | 16.65575 | 134337.673 | 98.13 |
| ^1B2 | 3 | 0.8356051 | 22.73797 | 183394.126 | 97.91 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3560343 | 9.68819 | 78140.488 | 99.35 |
| ^3B2 | 2 | 0.5707127 | 15.52988 | 125256.950 | 99.50 |
| ^3B2 | 3 | 0.8076322 | 21.97679 | 177254.777 | 99.46 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8556975 | 23.28471 | 187803.900 | 98.55 |
| ^1A2 | 2 | 0.8564408 | 23.30494 | 187967.026 | 98.55 |
| ^1A2 | 3 | 0.9195162 | 25.02131 | 201810.487 | 98.63 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8178132 | 22.25383 | 179489.242 | 99.62 |
| ^3A2 | 2 | 0.8585223 | 23.36158 | 188423.872 | 99.57 |
| ^3A2 | 3 | 0.8806539 | 23.96381 | 193281.196 | 99.70 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.6266967496
2 ^1A1 -459.3788860164
3 ^1A1 -459.3310861432
1 ^3A1 -459.6823586342
2 ^3A1 -459.4840101632
3 ^3A1 -459.4270961052
1 ^1B1 -459.8100184009
2 ^1B1 -459.5754394366
3 ^1B1 -459.3519217917
1 ^3B1 -459.8314926543
2 ^3B1 -459.6168142548
3 ^3B1 -459.3798947230
1 ^1B2 -459.8100184009
2 ^1B2 -459.5754394366
3 ^1B2 -459.3519217917
1 ^3B2 -459.8314926543
2 ^3B2 -459.6168142548
3 ^3B2 -459.3798947230
1 ^1A2 -459.3318293794
2 ^1A2 -459.3310861257
3 ^1A2 -459.2680106759
1 ^3A2 -459.3697137486
2 ^3A2 -459.3290045809
3 ^3A2 -459.3068729842
Total SCF energy: -460.0416885581
Total RSTAR energy: -460.1875269190
Total CCSD energy: -460.2027863618
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5548198 | 15.09741 | 121768.860 | 95.96 |
| ^1A1 | 2 | 0.7998922 | 21.76617 | 175556.037 | 95.85 |
| ^1A1 | 3 | 0.8503678 | 23.13968 | 186634.152 | 97.05 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5009424 | 13.63134 | 109944.148 | 99.08 |
| ^3A1 | 2 | 0.6987216 | 19.01318 | 153351.656 | 99.20 |
| ^3A1 | 3 | 0.7587429 | 20.64644 | 166524.808 | 99.62 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3744291 | 10.18873 | 82177.681 | 96.80 |
| ^1B1 | 2 | 0.6073605 | 16.52712 | 133300.229 | 96.94 |
| ^1B1 | 3 | 0.8258804 | 22.47335 | 181259.784 | 95.80 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3537968 | 9.62730 | 77649.429 | 99.14 |
| ^3B1 | 2 | 0.5675958 | 15.44507 | 124572.876 | 99.28 |
| ^3B1 | 3 | 0.7998709 | 21.76559 | 175551.366 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3744291 | 10.18873 | 82177.681 | 96.80 |
| ^1B2 | 2 | 0.6073605 | 16.52712 | 133300.229 | 96.94 |
| ^1B2 | 3 | 0.8258804 | 22.47335 | 181259.784 | 95.80 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3537968 | 9.62730 | 77649.429 | 99.14 |
| ^3B2 | 2 | 0.5675958 | 15.44507 | 124572.876 | 99.28 |
| ^3B2 | 3 | 0.7998709 | 21.76559 | 175551.366 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8486166 | 23.09203 | 186249.816 | 97.01 |
| ^1A2 | 2 | 0.8503680 | 23.13969 | 186634.197 | 96.63 |
| ^1A2 | 3 | 0.9138438 | 24.86695 | 200565.530 | 97.37 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8135618 | 22.13814 | 178556.168 | 99.34 |
| ^3A2 | 2 | 0.8492819 | 23.11013 | 186395.820 | 98.80 |
| ^3A2 | 3 | 0.8768584 | 23.86053 | 192448.164 | 99.44 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.6479666073
2 ^1A1 -459.4028941923
3 ^1A1 -459.3524185881
1 ^3A1 -459.7018439593
2 ^3A1 -459.5040647987
3 ^3A1 -459.4440435033
1 ^1B1 -459.8283572913
2 ^1B1 -459.5954258215
3 ^1B1 -459.3769060088
1 ^3B1 -459.8489895294
2 ^3B1 -459.6351905716
3 ^3B1 -459.4029154767
1 ^1B2 -459.8283572913
2 ^1B2 -459.5954258215
3 ^1B2 -459.3769060088
1 ^3B2 -459.8489895294
2 ^3B2 -459.6351905716
3 ^3B2 -459.4029154767
1 ^1A2 -459.3541697509
2 ^1A2 -459.3524183829
3 ^1A2 -459.2889425587
1 ^3A2 -459.3892245907
2 ^3A2 -459.3535045103
3 ^3A2 -459.3259279991
Total SCF energy: -460.0416885581
Total RSTAR energy: -460.2027863618
Total CC3 energy: -460.2049456450
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5533287 | 15.05684 | 121441.603 | 95.48 |
| ^1A1 | 2 | 0.7978943 | 21.71181 | 175117.551 | 95.34 |
| ^1A1 | 3 | 0.8471503 | 23.05213 | 185928.008 | 94.78 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5001229 | 13.60904 | 109764.285 | 98.99 |
| ^3A1 | 2 | 0.6975934 | 18.98248 | 153104.051 | 99.13 |
| ^3A1 | 3 | 0.7571024 | 20.60180 | 166164.759 | 99.59 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3730739 | 10.15186 | 81880.266 | 96.48 |
| ^1B1 | 2 | 0.6054129 | 16.47412 | 132872.762 | 96.69 |
| ^1B1 | 3 | 0.8240300 | 22.42300 | 180853.671 | 95.21 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3527111 | 9.59776 | 77411.145 | 99.06 |
| ^3B1 | 2 | 0.5660688 | 15.40352 | 124237.750 | 99.21 |
| ^3B1 | 3 | 0.7981089 | 21.71765 | 175164.655 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3730739 | 10.15186 | 81880.266 | 96.48 |
| ^1B2 | 2 | 0.6054129 | 16.47412 | 132872.762 | 96.69 |
| ^1B2 | 3 | 0.8240300 | 22.42300 | 180853.671 | 95.21 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3527111 | 9.59776 | 77411.145 | 99.06 |
| ^3B2 | 2 | 0.5660688 | 15.40352 | 124237.750 | 99.21 |
| ^3B2 | 3 | 0.7981089 | 21.71765 | 175164.655 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8465097 | 23.03470 | 185787.404 | 96.84 |
| ^1A2 | 2 | 0.8471518 | 23.05217 | 185928.322 | 93.64 |
| ^1A2 | 3 | 0.8989445 | 24.46152 | 197295.503 | 10.26 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8113555 | 22.07811 | 178071.954 | 99.29 |
| ^3A2 | 2 | 0.8368250 | 22.77117 | 183661.851 | 67.92 |
| ^3A2 | 3 | 0.8542761 | 23.24604 | 187491.934 | 89.03 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.6516169812
2 ^1A1 -459.4070513657
3 ^1A1 -459.3577952990
1 ^3A1 -459.7048227579
2 ^3A1 -459.5073522543
3 ^3A1 -459.4478432886
1 ^1B1 -459.8318716984
2 ^1B1 -459.5995327885
3 ^1B1 -459.3809156812
1 ^3B1 -459.8522345106
2 ^3B1 -459.6388768006
3 ^3B1 -459.4068367462
1 ^1B2 -459.8318716984
2 ^1B2 -459.5995327885
3 ^1B2 -459.3809156812
1 ^3B2 -459.8522345106
2 ^3B2 -459.6388768006
3 ^3B2 -459.4068367462
1 ^1A2 -459.3584359409
2 ^1A2 -459.3577938704
3 ^1A2 -459.3060011803
1 ^3A2 -459.3935901160
2 ^3A2 -459.3681206688
3 ^3A2 -459.3506695290
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 142.120 61.345
Date and time (Linux) : Thu Jan 16 08:09:35 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 minutes 22 seconds
Total wall time used in DALTON: 1 minute 1 second
Date and time (Linux) : Thu Jan 16 08:09:35 2020
Host name : nazare094.cluster
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