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BSE-PES/Data/diatomics/HCl/DZ-FC/hcl_hcl-29.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 08:10:26 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 2.900
*******************************************************************
*********** 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 0.08123853 Isotope 1
1 : 0.00000000 0.00000000 -2.81876147 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 7 5 [4s1p|2s1p]
Cl 1 17.0000 42 19 [12s8p1d|4s3p1d]
----------------------------------------------------------------------
total: 2 18.0000 49 24
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.8187614682
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0812385318
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 : 1.534614 0.000000
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.534614
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.306979 0.000000 1.000000 0.000000
IC 2.306979 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 219065.24 MHz ( 7.307230 cm-1)
@ Nuclear repulsion energy : 5.862068965517 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 13 5 5 1
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H pz 5
4 Cl s 6
5 Cl s 7
6 Cl s 8
7 Cl s 9
8 Cl pz 12
9 Cl pz 15
10 Cl pz 18
11 Cl dxx 19
12 Cl dyy 22
13 Cl dzz 24
Symmetry B1 ( 2)
14 H px 3
15 Cl px 10
16 Cl px 13
17 Cl px 16
18 Cl dxz 21
Symmetry B2 ( 3)
19 H py 4
20 Cl py 11
21 Cl py 14
22 Cl py 17
23 Cl dyz 23
Symmetry A2 ( 4)
24 Cl dxy 20
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -1.43770643 -3.65428500 -12.18938271
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
-104.884279 -10.684840 -8.072463 -2.436535 -0.681612
-0.307602 -0.222224 -0.165948 -0.020646
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 08:10:26 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 -460.002091792 9.91D-01 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003857
@ MULPOP H 0.05; Cl -0.05;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.057080027 2.05D-01 -5.50D-02 5 2 2 0
Virial theorem: -V/T = 2.000164
@ MULPOP H 0.16; Cl -0.16;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.060962484 5.80D-02 -3.88D-03 5 2 2 0
Virial theorem: -V/T = 2.000919
@ MULPOP H 0.18; Cl -0.18;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.061375225 1.45D-02 -4.13D-04 5 2 2 0
Virial theorem: -V/T = 2.000706
@ MULPOP H 0.21; Cl -0.21;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.061414843 2.98D-03 -3.96D-05 5 2 2 0
Virial theorem: -V/T = 2.000728
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 6 -460.061416369 6.81D-04 -1.53D-06 5 2 2 0
Virial theorem: -V/T = 2.000733
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 7 -460.061416419 6.16D-05 -5.01D-08 5 2 2 0
Virial theorem: -V/T = 2.000735
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 8 -460.061416420 9.62D-06 -5.11D-10 5 2 2 0
Virial theorem: -V/T = 2.000735
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 9 -460.061416420 9.26D-07 -1.08D-11 5 2 2 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -460.061416419523 9.26D-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 -104.85695518 -10.57455789 -8.04290938 -1.07759938 -0.56741328
0.07757038 0.52248723 0.72166612 0.83153606 0.98545405
1.16023907 2.10620022 3.17688196
2 B1 -8.03967635 -0.46632735 0.75194234 0.91218750 1.57784073
3 B2 -8.03967635 -0.46632735 0.75194234 0.91218750 1.57784073
4 A2 0.98545405
E(LUMO) : 0.07757038 au (symmetry 1)
- E(HOMO) : -0.46632735 au (symmetry 2)
------------------------------------------
gap : 0.54389774 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.024 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.061416419523
@ Nuclear repulsion: 5.862068965517
@ Electronic energy: -465.923485385041
@ Final gradient norm: 0.000000925861
Date and time (Linux) : Thu Jan 16 08:10:26 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 0.0002 0.0004 -0.1922 -0.5974 -0.4895 1.9110
2 H :s 0.0000 0.0005 -0.0005 0.0744 0.1316 -0.8619 -2.1806
3 H :pz -0.0000 -0.0002 0.0003 -0.0190 -0.0354 0.0066 0.0241
4 Cl :s -1.0000 -0.0000 -0.0000 0.0006 -0.0013 -0.0105 0.0044
5 Cl :s -0.0001 1.0013 -0.0044 0.0066 -0.0018 -0.0583 0.0223
6 Cl :s -0.0008 0.0084 0.0024 -0.9453 0.2203 0.1491 0.0274
7 Cl :s -0.0002 0.0015 -0.0007 -0.0030 0.0867 0.5300 0.1654
8 Cl :pz 0.0000 -0.0050 -1.0001 -0.0025 -0.0058 0.0081 -0.0072
9 Cl :pz -0.0000 -0.0010 -0.0001 0.0437 0.7423 -0.5275 0.1465
10 Cl :pz 0.0000 0.0010 0.0011 -0.0103 -0.0510 -0.4526 -0.0468
11 Cl :dxx 0.0003 -0.0027 -0.0004 0.0016 0.0100 0.0003 -0.0743
12 Cl :dyy 0.0003 -0.0027 -0.0004 0.0016 0.0100 0.0003 -0.0743
13 Cl :dzz 0.0003 -0.0026 -0.0002 -0.0073 -0.0363 -0.0413 0.2061
Orbital 8 9 10 11 12 13
1 H :s -0.0037 0.4003 -0.0000 1.1665 0.5675 0.1304
2 H :s 0.0537 -1.3003 0.0000 -0.6174 0.3386 -0.3372
3 H :pz 0.1146 -0.1950 0.0000 -0.2417 1.2308 0.1552
4 Cl :s -0.1113 -0.1545 0.0000 0.0601 0.0562 0.0062
5 Cl :s -0.7158 -0.9999 0.0000 0.3921 0.3357 0.6632
6 Cl :s -1.7494 -2.2959 0.0000 0.9077 0.4394 3.7437
7 Cl :s 2.4926 3.7518 -0.0000 -1.3605 -1.4803 0.1924
8 Cl :pz -0.1387 0.1268 -0.0000 -0.0969 0.0188 0.0204
9 Cl :pz -1.3163 1.1082 -0.0000 -0.7967 0.4150 0.1659
10 Cl :pz 1.5482 -1.6962 0.0000 1.0945 0.3898 -0.2340
11 Cl :dxx -0.1638 -0.0998 -0.5000 0.2949 0.2958 -1.0339
12 Cl :dyy -0.1638 -0.0998 0.5000 0.2949 0.2958 -1.0339
13 Cl :dzz -0.1281 -0.3390 0.0000 -0.3839 -0.3434 -1.0669
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px 0.0000 -0.0165 0.0500 -0.2972 0.9838
2 Cl :px -0.9999 0.0008 -0.1905 -0.0176 0.0269
3 Cl :px 0.0029 -0.9711 -1.8076 -0.1226 0.1500
4 Cl :px -0.0010 -0.0304 2.0488 0.2033 -0.3273
5 Cl :dxz 0.0002 0.0113 -0.0404 0.9098 0.4421
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py 0.0000 -0.0165 0.0500 -0.2972 0.9838
2 Cl :py -0.9999 0.0008 -0.1905 -0.0176 0.0269
3 Cl :py 0.0029 -0.9711 -1.8076 -0.1226 0.1500
4 Cl :py -0.0010 -0.0304 2.0488 0.2033 -0.3273
5 Cl :dyz 0.0002 0.0113 -0.0404 0.9098 0.4421
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Cl :dxy 1.0000
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Thu Jan 16 08:10:26 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 -104.8570
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5746
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0429
Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0397
Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0397
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 : -460.2120030319727562
Iter. 1: Coupled cluster CC2 energy : -460.2119921752006348
Iter. 2: Coupled cluster CC2 energy : -460.2125976921045094
Iter. 3: Coupled cluster CC2 energy : -460.2126602896861982
Iter. 4: Coupled cluster CC2 energy : -460.2126595575688839
Iter. 5: Coupled cluster CC2 energy : -460.2126595523739638
CC2 energy converged to within 0.10D-07 is -460.212659552374
Final 2-norm of the CC vector function: 7.53572622D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0614164195
Total MP2 energy: -460.2120030320
Total CC2 energy: -460.2126595524
+--------------------------------------------+
! 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.303
Start vector guessed from diagonal
... selected element no.431
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4122050233 11.2166692633
2 0.7506651846 20.4266387499
3 0.8042907701 21.8858651620
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.800454529035846
@@ 1 2 -459.461994367821148
@@ 1 3 -459.408368782263778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6812 %
Double Excitation Contribution : 2.3188 %
||T1||/||T2|| : 6.4904
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 | | 0.976834 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.036429 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.034795 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.060850 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.037707 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.032331 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.036096 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.036096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.197668
Printed all double excitations greater than 0.030456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6781 %
Double Excitation Contribution : 9.3219 %
||T1||/||T2|| : 3.1189
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 | | 0.923556 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.126135 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.096672 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.079552 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | 315 | 0.067269 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | 365 | -0.067269 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | 408 | -0.067269 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | 447 | -0.067269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.190450
Printed all double excitations greater than 0.061063
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5901 %
Double Excitation Contribution : 3.4099 %
||T1||/||T2|| : 5.3223
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 | | 0.948163 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.108504 |
| 1 1 1 1 | 4 1 2 2 | 12 9 | 75 | -0.041794 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.052502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.196561
Printed all double excitations greater than 0.036932
--------------------------
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. 1
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2520316015 6.8581287419
2 0.6831888929 18.5905154534
3 0.7025294500 19.1167987814
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.960627950858338
@@ 1 2 -459.529470659449316
@@ 1 3 -459.510130102423886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6125 %
Double Excitation Contribution (+/-): 0.1007 % / 0.2869 %
||T1||/||T2|| : 16.0328
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 | | 0.972740 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.016939 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.017327 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | -0.014028 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.015810 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.015810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.199612
Printed all double excitations greater than 0.012450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9508 %
Double Excitation Contribution (+/-): 0.0837 % / 0.9655 %
||T1||/||T2|| : 9.7112
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 | | 0.861785 |
| 1 1 | 2 2 | 10 | | 0.226247 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.031483 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.022483 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.022483 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.025985 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.025985 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.025985 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.025985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8936
Printed all single excitations greater than 0.198948
Printed all double excitations greater than 0.020487
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3841 %
Double Excitation Contribution (+/-): 0.1459 % / 0.4700 %
||T1||/||T2|| : 12.7030
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 | | -0.209892 |
| 1 1 | 2 2 | 10 | | 0.942810 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (+) 46 | -0.018843 |
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.018750 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.027500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.199383
Printed all double excitations greater than 0.015696
*******************************************************************************
--------------------------
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 0.2209521457 6.0124137283
2 0.6530217205 17.7696249351
3 0.8210864369 22.3428985052
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.991707406686317
@@ 2 2 -459.559637831832447
@@ 2 3 -459.391573115433857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5522 %
Double Excitation Contribution : 3.4478 %
||T1||/||T2|| : 5.2919
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 | | 0.974183 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.113873 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.039129 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.038306 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.038047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196522
Printed all double excitations greater than 0.037136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4834 %
Double Excitation Contribution : 4.5166 %
||T1||/||T2|| : 4.5979
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 | | 0.967294 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.055943 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.128590 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.061639 |
| 1 1 2 1 | 3 4 1 2 | 9 12 | 174 | 0.044161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195431
Printed all double excitations greater than 0.042505
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8234 %
Double Excitation Contribution : 2.1766 %
||T1||/||T2|| : 6.7039
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 | | 0.983242 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.039866 |
| 2 1 1 1 | 2 6 1 2 | 2 14 | 197 | 0.030277 |
| 1 1 2 1 | 6 4 1 2 | 12 12 | 177 | -0.034425 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.036309 |
| 1 1 2 1 | 7 7 1 2 | 13 15 | 223 | 0.034289 |
| 1 3 2 3 | 5 2 1 1 | 11 21 | 311 | -0.034289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.197811
Printed all double excitations greater than 0.029507
*******************************************************************************
--------------------------
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 0.1974271026 5.3722647422
2 0.6366940212 17.3253256349
3 0.7873605621 21.4251707678
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.015232449776306
@@ 2 2 -459.575965531177985
@@ 2 3 -459.425298990248677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1534 %
Double Excitation Contribution (+/-): 0.1651 % / 0.6816 %
||T1||/||T2|| : 10.8220
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 | | 0.983309 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.047700 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.022625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.199152
Printed all double excitations greater than 0.018403
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6080 %
Double Excitation Contribution (+/-): 0.4100 % / 0.9821 %
||T1||/||T2|| : 8.4165
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 | | 0.974018 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.024123 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.049385 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.060903 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.029081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198603
Printed all double excitations greater than 0.023597
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4026 %
Double Excitation Contribution (+/-): 0.1410 % / 0.4563 %
||T1||/||T2|| : 12.8997
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 | | 0.977719 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.024006 |
| 1 1 2 1 | 6 4 1 2 | 12 12 | (-) 177 | 0.016455 |
| 1 1 2 1 | 7 7 1 2 | 13 15 | (-) 223 | 0.016245 |
| 1 3 2 3 | 5 2 1 1 | 11 21 | (-) 311 | -0.016245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199402
Printed all double excitations greater than 0.015458
*******************************************************************************
--------------------------
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 0.2209521457 6.0124137283
2 0.6530217205 17.7696249351
3 0.8210864369 22.3428985052
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.991707406686317
@@ 3 2 -459.559637831832447
@@ 3 3 -459.391573115433857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5522 %
Double Excitation Contribution : 3.4478 %
||T1||/||T2|| : 5.2919
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 | | 0.974183 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.039129 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.113873 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.038306 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.038047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196522
Printed all double excitations greater than 0.037136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4834 %
Double Excitation Contribution : 4.5166 %
||T1||/||T2|| : 4.5979
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 | | 0.967294 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.128590 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.061639 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.055943 |
| 1 1 3 1 | 6 5 1 2 | 13 13 | 193 | 0.044161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195431
Printed all double excitations greater than 0.042505
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8234 %
Double Excitation Contribution : 2.1766 %
||T1||/||T2|| : 6.7039
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 | | 0.983242 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 4 14 | 199 | -0.034425 |
| 3 1 1 1 | 3 7 2 2 | 6 15 | 216 | 0.030277 |
| 1 1 3 1 | 8 1 1 2 | 15 9 | 135 | -0.034289 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.039866 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.036309 |
| 3 2 1 2 | 2 1 2 1 | 5 17 | 245 | -0.034289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.197811
Printed all double excitations greater than 0.029507
*******************************************************************************
--------------------------
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 0.1974271026 5.3722647422
2 0.6366940212 17.3253256349
3 0.7873605621 21.4251707678
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.015232449776306
@@ 3 2 -459.575965531177985
@@ 3 3 -459.425298990248677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1534 %
Double Excitation Contribution (+/-): 0.1651 % / 0.6816 %
||T1||/||T2|| : 10.8220
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 | | 0.983309 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.047700 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.022625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.199152
Printed all double excitations greater than 0.018403
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6080 %
Double Excitation Contribution (+/-): 0.4100 % / 0.9821 %
||T1||/||T2|| : 8.4165
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 | | 0.974018 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.049385 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.060903 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.029081 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.024123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198603
Printed all double excitations greater than 0.023597
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4026 %
Double Excitation Contribution (+/-): 0.1410 % / 0.4563 %
||T1||/||T2|| : 12.8997
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 | | 0.977719 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 4 14 | (-) 199 | 0.016455 |
| 1 1 3 1 | 8 1 1 2 | 15 9 | (-) 135 | -0.016245 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.024006 |
| 3 2 1 2 | 2 1 2 1 | 5 17 | (-) 245 | -0.016245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199402
Printed all double excitations greater than 0.015458
*******************************************************************************
--------------------------
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.120
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8511123820 23.1599460330
2 0.8522079584 23.1897581818
3 0.9492111323 25.8293488169
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.361547170352651
@@ 4 2 -459.360451594012034
@@ 4 3 -459.263448420091663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4973 %
Double Excitation Contribution : 1.5027 %
||T1||/||T2|| : 8.0962
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 | | 0.701345 |
| 3 2 | 1 1 | 3 | | -0.701345 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.030880 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.030880 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.030880 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.030880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198492
Printed all double excitations greater than 0.024517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4261 %
Double Excitation Contribution : 1.5739 %
||T1||/||T2|| : 7.9081
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 | | 0.701190 |
| 3 2 | 1 1 | 3 | | 0.701190 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.030879 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.030879 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.031160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198420
Printed all double excitations greater than 0.025091
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2601 %
Double Excitation Contribution : 1.7399 %
||T1||/||T2|| : 7.5149
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 | | 0.699890 |
| 3 2 | 2 1 | 4 | | -0.699890 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | -0.032539 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.032539 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.032539 |
| 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | -0.032539 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.030012 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | 172 | 0.030012 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | 116 | 0.030012 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.030012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198252
Printed all double excitations greater than 0.026381
*******************************************************************************
--------------------------
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.521
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8128174172 22.1178870312
2 0.8541920558 23.2437482184
3 0.9103212548 24.7711014195
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.399842135201538
@@ 4 2 -459.358467496614082
@@ 4 3 -459.302338297551785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6200 %
Double Excitation Contribution (+/-): 0.0923 % / 0.2877 %
||T1||/||T2|| : 16.1917
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 | | 0.704052 |
| 3 2 | 1 1 | 3 | | 0.704052 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.014357 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.014357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199620
Printed all double excitations greater than 0.012328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5415 %
Double Excitation Contribution (+/-): 0.0867 % / 0.3719 %
||T1||/||T2|| : 14.7339
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 | | -0.705078 |
| 3 2 | 1 1 | 3 | | 0.705078 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.015719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199541
Printed all double excitations greater than 0.013543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5874 %
Double Excitation Contribution (+/-): 0.0905 % / 0.3222 %
||T1||/||T2|| : 15.5350
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 | | 0.700543 |
| 3 2 | 2 1 | 4 | | 0.700543 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.015448 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.015448 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | (+) 172 | -0.013083 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.014592 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.014592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199587
Printed all double excitations greater than 0.012848
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 : -460.2126595523739638
Iter. 1: Coupled cluster CCSD energy : -460.2257969836422262
Iter. 2: Coupled cluster CCSD energy : -460.2296097211377059
Iter. 3: Coupled cluster CCSD energy : -460.2298766108271479
Iter. 4: Coupled cluster CCSD energy : -460.2298749091252148
Iter. 5: Coupled cluster CCSD energy : -460.2298613006075811
Iter. 6: Coupled cluster CCSD energy : -460.2298626820157210
Iter. 7: Coupled cluster CCSD energy : -460.2298625183253762
Iter. 8: Coupled cluster CCSD energy : -460.2298624490404109
Iter. 9: Coupled cluster CCSD energy : -460.2298624637097078
Iter. 10: Coupled cluster CCSD energy : -460.2298624728160803
CCSD energy converged to within 0.10D-07 is -460.229862472816
Final 2-norm of the CC vector function: 3.38146581D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0614164195
Total RSTAR energy: -460.2126595524
Total CCSD energy: -460.2298624728
+--------------------------------------------+
! 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 0.4098411655 11.1523454188
2 0.6543620619 17.8060974795
3 0.7649884256 20.8163939665
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.820021307342529
@@ 1 2 -459.575500410889958
@@ 1 3 -459.464874047169019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7306 %
Double Excitation Contribution : 4.2694 %
||T1||/||T2|| : 4.7352
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 | | 0.965179 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.046082 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.113327 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.051720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195684
Printed all double excitations greater than 0.041325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.9751 %
Double Excitation Contribution : 38.0249 %
||T1||/||T2|| : 1.2767
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 | | 0.751469 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.141928 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.264378 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.170367 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.265078 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.265078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9079
Printed all single excitations greater than 0.157449
Printed all double excitations greater than 0.123329
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.6997 %
Double Excitation Contribution : 74.3003 %
||T1||/||T2|| : 0.5881
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 | | 0.438936 |
| 1 1 | 1 2 | 9 | | 0.119955 |
| 1 1 | 2 2 | 10 | | 0.167363 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.276269 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.188856 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.490541 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.490541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9101
Printed all single excitations greater than 0.101390
Printed all double excitations greater than 0.172395
--------------------------
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 0.2529919476 6.8842610895
2 0.6525090609 17.7556747555
3 0.7006776145 19.0664077765
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.976870525168920
@@ 1 2 -459.577353411958029
@@ 1 3 -459.529184858278882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4496 %
Double Excitation Contribution (+/-): 0.1041 % / 0.4462 %
||T1||/||T2|| : 13.4424
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 | | 0.971924 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.020526 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.022582 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | -0.015400 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.019239 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.019239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199449
Printed all double excitations greater than 0.014837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5940 %
Double Excitation Contribution (+/-): 0.1031 % / 3.3029 %
||T1||/||T2|| : 5.3254
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 | | 0.908598 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.069636 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.041845 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.038891 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.038891 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.044696 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.050027 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.050027 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.044696 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.050027 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.050027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9215
Printed all single excitations greater than 0.196565
Printed all double excitations greater than 0.036911
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1015 %
Double Excitation Contribution (+/-): 0.1339 % / 0.7646 %
||T1||/||T2|| : 10.5024
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 | | 0.968226 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.024527 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.040258 |
| 1 1 1 1 | 4 1 2 2 | 12 9 | (-) 75 | 0.019099 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.019646 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.019646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.199100
Printed all double excitations greater than 0.018957
*******************************************************************************
--------------------------
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 0.2131487154 5.8000715900
2 0.6434770754 17.5099019286
3 0.7085594062 19.2808822370
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.016713757366233
@@ 2 2 -459.586385397430831
@@ 2 3 -459.521303066643213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7231 %
Double Excitation Contribution : 7.2769 %
||T1||/||T2|| : 3.5696
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 | | 0.953631 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.195630 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.067133 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.059841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.192586
Printed all double excitations greater than 0.053952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8508 %
Double Excitation Contribution : 11.1492 %
||T1||/||T2|| : 2.8230
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 | | 0.926716 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.161025 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.090402 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.193494 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.073175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.188521
Printed all double excitations greater than 0.066781
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.1657 %
Double Excitation Contribution : 90.8343 %
||T1||/||T2|| : 0.3177
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 | | 0.179652 |
| 1 2 | 2 1 | 8 | | -0.180818 |
| 1 2 | 3 1 | 9 | | -0.078767 |
| 1 2 | 6 1 | 12 | | 0.128529 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.900892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.060550
Printed all double excitations greater than 0.190614
*******************************************************************************
--------------------------
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 0.1934917088 5.2651772282
2 0.6281928985 17.0939983194
3 0.6572967414 17.8859541709
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.036370764065907
@@ 2 2 -459.601669574302775
@@ 2 3 -459.572565731391137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4496 %
Double Excitation Contribution (+/-): 0.1305 % / 1.4199 %
||T1||/||T2|| : 7.9686
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 | | 0.979095 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.083190 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.029564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198444
Printed all double excitations greater than 0.024903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3912 %
Double Excitation Contribution (+/-): 0.6137 % / 5.9951 %
||T1||/||T2|| : 3.7592
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 | | 0.937646 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.183476 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.061762 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.116737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.193278
Printed all double excitations greater than 0.051415
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.6597 %
Double Excitation Contribution (+/-): 0.9908 % / 62.3495 %
||T1||/||T2|| : 0.7608
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 | | 0.194901 |
| 1 2 | 2 1 | 8 | | -0.489144 |
| 1 2 | 6 1 | 12 | | 0.245792 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.749381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.121095
Printed all double excitations greater than 0.159173
*******************************************************************************
--------------------------
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 0.2131487154 5.8000715900
2 0.6434770754 17.5099019286
3 0.7085594062 19.2808822370
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.016713757366233
@@ 3 2 -459.586385397430831
@@ 3 3 -459.521303066643213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7231 %
Double Excitation Contribution : 7.2769 %
||T1||/||T2|| : 3.5696
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 | | 0.953631 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.067133 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.195630 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.059841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.192586
Printed all double excitations greater than 0.053952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8508 %
Double Excitation Contribution : 11.1492 %
||T1||/||T2|| : 2.8230
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 | | 0.926716 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.193494 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.073175 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.161025 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.090402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.188521
Printed all double excitations greater than 0.066781
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.1657 %
Double Excitation Contribution : 90.8343 %
||T1||/||T2|| : 0.3177
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 | | 0.179652 |
| 1 3 | 2 1 | 9 | | -0.180818 |
| 1 3 | 3 1 | 10 | | -0.078767 |
| 1 3 | 6 1 | 13 | | 0.128529 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.900892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.060550
Printed all double excitations greater than 0.190614
*******************************************************************************
--------------------------
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 0.1934917088 5.2651772282
2 0.6281928985 17.0939983194
3 0.6572967414 17.8859541709
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.036370764065907
@@ 3 2 -459.601669574302775
@@ 3 3 -459.572565731391137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4496 %
Double Excitation Contribution (+/-): 0.1305 % / 1.4199 %
||T1||/||T2|| : 7.9686
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 | | 0.979095 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.083190 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.029564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198444
Printed all double excitations greater than 0.024903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3912 %
Double Excitation Contribution (+/-): 0.6137 % / 5.9951 %
||T1||/||T2|| : 3.7592
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 | | 0.937646 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.061762 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.116737 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.183476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.193278
Printed all double excitations greater than 0.051415
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.6597 %
Double Excitation Contribution (+/-): 0.9908 % / 62.3495 %
||T1||/||T2|| : 0.7608
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 | | 0.194901 |
| 1 3 | 2 1 | 9 | | -0.489144 |
| 1 3 | 6 1 | 13 | | 0.245792 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.749381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.121095
Printed all double excitations greater than 0.159173
*******************************************************************************
--------------------------
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 0.7049607151 19.1829568726
2 0.8431839766 22.9442031481
3 0.8468482001 23.0439117393
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.524901757674456
@@ 4 2 -459.386678496173204
@@ 4 3 -459.383014272759226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8294 %
Double Excitation Contribution : 99.1706 %
||T1||/||T2|| : 0.0915
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 | | -0.053426 |
| 2 3 | 2 1 | 7 | | -0.035851 |
| 3 2 | 1 1 | 3 | | -0.053426 |
| 3 2 | 2 1 | 4 | | -0.035851 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.941949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.018215
Printed all double excitations greater than 0.199169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8291 %
Double Excitation Contribution : 3.1709 %
||T1||/||T2|| : 5.5260
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 | | 0.695675 |
| 3 2 | 1 1 | 3 | | -0.695675 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.039087 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.039087 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.039087 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.039087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196804
Printed all double excitations greater than 0.035614
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7682 %
Double Excitation Contribution : 3.2318 %
||T1||/||T2|| : 5.4719
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 | | 0.695078 |
| 3 2 | 1 1 | 3 | | 0.695078 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.037431 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.037431 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.058143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196742
Printed all double excitations greater than 0.035955
*******************************************************************************
--------------------------
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 0.6496885572 17.6789249458
2 0.8078296919 21.9821641238
3 0.8460377816 23.0218591324
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.580173915652210
@@ 4 2 -459.422032780867710
@@ 4 3 -459.383824691174709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9619 %
Double Excitation Contribution (+/-): 0.3162 % / 97.7219 %
||T1||/||T2|| : 0.1415
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 | | 0.080646 |
| 2 3 | 2 1 | 7 | | 0.057365 |
| 3 2 | 1 1 | 3 | | -0.080646 |
| 3 2 | 2 1 | 4 | | -0.057365 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.934902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.028013
Printed all double excitations greater than 0.198028
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2987 %
Double Excitation Contribution (+/-): 0.1000 % / 0.6014 %
||T1||/||T2|| : 11.8990
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 | | 0.703301 |
| 3 2 | 1 1 | 3 | | 0.703301 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.018741 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.018741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199297
Printed all double excitations greater than 0.016749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0457 %
Double Excitation Contribution (+/-): 0.1335 % / 0.8208 %
||T1||/||T2|| : 10.1878
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 | | -0.703314 |
| 3 2 | 1 1 | 3 | | 0.703314 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.022434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199043
Printed all double excitations greater than 0.019537
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 : -460.2298624728160803
Iter. 1: Coupled cluster CC3 energy : -460.2323998658494588
Iter. 2: Coupled cluster CC3 energy : -460.2326307776177714
Iter. 3: Coupled cluster CC3 energy : -460.2327380967970498
Iter. 4: Coupled cluster CC3 energy : -460.2327433052897163
Iter. 5: Coupled cluster CC3 energy : -460.2327411949942757
Iter. 6: Coupled cluster CC3 energy : -460.2327404781792666
Iter. 7: Coupled cluster CC3 energy : -460.2327403082053934
Iter. 8: Coupled cluster CC3 energy : -460.2327403217735196
Iter. 9: Coupled cluster CC3 energy : -460.2327403255315517
CC3 energy converged to within 0.10D-07 is -460.232740325532
Final 2-norm of the CC vector function: 1.40120598D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0614164195
Total RSTAR energy: -460.2298624728
Total CC3 energy: -460.2327403255
+--------------------------------------------+
! 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= 0.764988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4060502063 11.0491881719
2 0.6118501454 16.6492893847
3 0.7160048381 19.4834827460
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.826690119242926
@@ 1 2 -459.620890180155584
@@ 1 3 -459.516735487420874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0951 %
Double Excitation Contribution : 4.9049 %
||T1||/||T2|| : 4.4031
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 | | 0.962124 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.053117 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.128996 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.054357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.195033
Printed all double excitations greater than 0.044294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.7622 %
Double Excitation Contribution : 62.2378 %
||T1||/||T2|| : 0.7789
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 | | 0.578828 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.301649 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.159869 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.425947 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.425947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9025
Printed all single excitations greater than 0.122902
Printed all double excitations greater than 0.157782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.6633 %
Double Excitation Contribution : 59.3367 %
||T1||/||T2|| : 0.8278
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 | | 0.584326 |
| 1 1 | 1 2 | 9 | | 0.162420 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.358736 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.219234 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.381822 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.381822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9144
Printed all single excitations greater than 0.127536
Printed all double excitations greater than 0.154061
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= 0.716005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406160 11.052173
2 0.613100 16.683310
3 0.716999 19.510524
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= 0.716999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406158 11.052123
2 0.613080 16.682764
3 0.716982 19.510075
Converged root to diff. 0.000016 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.515758229275491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1088 %
Double Excitation Contribution : 4.8912 %
||T1||/||T2|| : 4.4096
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 | | 0.962196 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.052949 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.128669 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.054327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.195047
Printed all double excitations greater than 0.044232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.3420 %
Double Excitation Contribution : 61.6580 %
||T1||/||T2|| : 0.7886
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 | | 0.583428 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.301545 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.160666 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.422202 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.422202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9020
Printed all single excitations greater than 0.123842
Printed all double excitations greater than 0.157045
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.3829 %
Double Excitation Contribution : 59.6171 %
||T1||/||T2|| : 0.8230
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 | | 0.582342 |
| 1 1 | 1 2 | 9 | | 0.161323 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.356241 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.218322 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.384738 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.384738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9142
Printed all single excitations greater than 0.127095
Printed all double excitations greater than 0.154424
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= 0.613080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406373 11.057965
2 0.615504 16.748708
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= 0.615504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406369 11.057854
2 0.615467 16.747712
Converged root to diff. 0.000037 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.617273197824886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1344 %
Double Excitation Contribution : 4.8656 %
||T1||/||T2|| : 4.4218
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 | | 0.962320 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.052572 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.128115 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.054254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.195074
Printed all double excitations greater than 0.044116
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.5039 %
Double Excitation Contribution : 60.4961 %
||T1||/||T2|| : 0.8081
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 | | 0.592564 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.301350 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.162171 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.414668 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.414668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9012
Printed all single excitations greater than 0.125704
Printed all double excitations greater than 0.155559
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.406369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406765 11.068636
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.406765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406764 11.068621
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.825975982288128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1839 %
Double Excitation Contribution : 4.8161 %
||T1||/||T2|| : 4.4456
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 | | 0.962564 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.052015 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.126866 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.054110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.195124
Printed all double excitations greater than 0.043891
--------------------------
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= 0.700678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2529563553 6.8832925730
2 0.6482949914 17.6410040915
3 0.6993454789 19.0301585230
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.979783970210121
@@ 1 2 -459.584445334165366
@@ 1 3 -459.533394846588521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4084 %
Double Excitation Contribution (+/-): 0.1086 % / 0.4830 %
||T1||/||T2|| : 12.9624
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 | | 0.972011 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.022650 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.023908 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | -0.015819 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.019876 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.019876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199407
Printed all double excitations greater than 0.015384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8968 %
Double Excitation Contribution (+/-): 0.1216 % / 3.9816 %
||T1||/||T2|| : 4.8344
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 | | 0.906678 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.081057 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.047103 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.042195 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.042195 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.046595 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.054888 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.054888 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.046595 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.054888 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.054888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9224
Printed all single excitations greater than 0.195854
Printed all double excitations greater than 0.040513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9773 %
Double Excitation Contribution (+/-): 0.1498 % / 0.8729 %
||T1||/||T2|| : 9.8375
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 | | 0.966869 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.027024 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.045486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.198975
Printed all double excitations greater than 0.020226
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= 0.699345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252957 6.883301
2 0.648294 17.640985
3 0.699346 19.030169
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.533394452365258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4084 %
Double Excitation Contribution (+/-): 0.1086 % / 0.4830 %
||T1||/||T2|| : 12.9624
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 | | 0.972011 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.022650 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.023908 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | -0.015819 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.019876 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.019876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199407
Printed all double excitations greater than 0.015384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8968 %
Double Excitation Contribution (+/-): 0.1216 % / 3.9816 %
||T1||/||T2|| : 4.8344
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 | | 0.906680 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.081057 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.047104 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.042195 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.042195 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.046595 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.054888 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.054888 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.046595 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.054888 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.054888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9224
Printed all single excitations greater than 0.195854
Printed all double excitations greater than 0.040513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9773 %
Double Excitation Contribution (+/-): 0.1498 % / 0.8729 %
||T1||/||T2|| : 9.8376
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 | | 0.966871 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.027024 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.045486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.198975
Printed all double excitations greater than 0.020226
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= 0.648294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252984 6.884052
2 0.648418 17.644339
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= 0.648418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252984 6.884051
2 0.648418 17.644341
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.584322712020651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4092 %
Double Excitation Contribution (+/-): 0.1085 % / 0.4823 %
||T1||/||T2|| : 12.9711
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 | | 0.972012 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.022606 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.023884 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | -0.015812 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.019864 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.019864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199408
Printed all double excitations greater than 0.015373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9130 %
Double Excitation Contribution (+/-): 0.1212 % / 3.9658 %
||T1||/||T2|| : 4.8444
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 | | 0.906769 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.080768 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.046996 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.042119 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.042119 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.046541 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.054789 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.054789 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.046541 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.054789 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.054789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9224
Printed all single excitations greater than 0.195870
Printed all double excitations greater than 0.040432
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.252984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253183 6.889455
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.253183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253183 6.889454
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.979557539157724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4146 %
Double Excitation Contribution (+/-): 0.1079 % / 0.4775 %
||T1||/||T2|| : 13.0320
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 | | 0.972001 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.022296 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.023719 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | -0.015759 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.019789 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.019789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199414
Printed all double excitations greater than 0.015302
*******************************************************************************
--------------------------
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= 0.708559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2083231345 5.6687608518
2 0.6349316600 17.2773693461
3 0.6569995238 17.8778664669
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.024417191065993
@@ 2 2 -459.597808665576451
@@ 2 3 -459.575740801768120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1158 %
Double Excitation Contribution : 8.8842 %
||T1||/||T2|| : 3.2025
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 | | 0.944827 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.226222 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.071265 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.065278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.190909
Printed all double excitations greater than 0.059613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.1888 %
Double Excitation Contribution : 35.8112 %
||T1||/||T2|| : 1.3388
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 | | 0.209790 |
| 1 2 | 2 1 | 8 | | 0.766474 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.485719 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.252127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.160236
Printed all double excitations greater than 0.119685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.1635 %
Double Excitation Contribution : 67.8365 %
||T1||/||T2|| : 0.6886
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 | | 0.125510 |
| 1 2 | 2 1 | 8 | | -0.537234 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.788256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.113426
Printed all double excitations greater than 0.164726
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= 0.657000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208434 5.671790
2 0.635276 17.286740
3 0.657938 17.903396
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= 0.657938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208433 5.671742
2 0.635271 17.286612
3 0.657921 17.902934
Converged root to diff. 0.000017 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.574819571356500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1545 %
Double Excitation Contribution : 8.8455 %
||T1||/||T2|| : 3.2102
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 | | 0.945042 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.225490 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.071204 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.065181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.190950
Printed all double excitations greater than 0.059483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.8311 %
Double Excitation Contribution : 34.1689 %
||T1||/||T2|| : 1.3880
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 | | 0.206892 |
| 1 2 | 2 1 | 8 | | 0.777950 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.469478 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.250957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.162273
Printed all double excitations greater than 0.116908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.3826 %
Double Excitation Contribution : 69.6174 %
||T1||/||T2|| : 0.6606
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 | | 0.130090 |
| 1 2 | 2 1 | 8 | | -0.519060 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.798770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.110241
Printed all double excitations greater than 0.166874
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= 0.635271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208480 5.673029
2 0.635413 17.290456
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= 0.635413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208480 5.673021
2 0.635412 17.290437
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.597328449574661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1713 %
Double Excitation Contribution : 8.8287 %
||T1||/||T2|| : 3.2135
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 | | 0.945135 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.225181 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.071168 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.065132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.190967
Printed all double excitations greater than 0.059426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.5096 %
Double Excitation Contribution : 33.4904 %
||T1||/||T2|| : 1.4092
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 | | 0.205654 |
| 1 2 | 2 1 | 8 | | 0.782630 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.462639 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.250407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.163107
Printed all double excitations greater than 0.115742
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209279 5.694775
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209279
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209278 5.694741
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.023462442711775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4292 %
Double Excitation Contribution : 8.5708 %
||T1||/||T2|| : 3.2661
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 | | 0.946560 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.220336 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.070640 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.064415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.191237
Printed all double excitations greater than 0.058552
*******************************************************************************
--------------------------
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= 0.657297
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1901442535 5.1740883362
2 0.5966876455 16.2366967745
3 0.6302813899 17.1508290596
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.042596072072627
@@ 2 2 -459.636052680050170
@@ 2 3 -459.602458935680829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1262 %
Double Excitation Contribution (+/-): 0.1417 % / 1.7321 %
||T1||/||T2|| : 7.2365
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 | | 0.977015 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.096936 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.032270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198117
Printed all double excitations greater than 0.027377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.7991 %
Double Excitation Contribution (+/-): 1.9125 % / 69.2885 %
||T1||/||T2|| : 0.6360
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 | | 0.338627 |
| 1 2 | 2 1 | 8 | | 0.343595 |
| 1 2 | 3 1 | 9 | | -0.143225 |
| 1 2 | 6 1 | 12 | | 0.175166 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.782808 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.175821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.107330
Printed all double excitations greater than 0.168761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0429 %
Double Excitation Contribution (+/-): 0.2774 % / 3.6798 %
||T1||/||T2|| : 4.9265
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 | | 0.962932 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.143842 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.076191 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.046486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196003
Printed all double excitations greater than 0.039785
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= 0.630281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190184 5.175183
2 0.597268 16.252479
3 0.630353 17.152768
Converged root to diff. -0.000071 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.602387696869016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1305 %
Double Excitation Contribution (+/-): 0.1416 % / 1.7280 %
||T1||/||T2|| : 7.2449
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 | | 0.977044 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.096754 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.032240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198122
Printed all double excitations greater than 0.027346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.1858 %
Double Excitation Contribution (+/-): 1.9136 % / 68.9007 %
||T1||/||T2|| : 0.6420
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 | | 0.338211 |
| 1 2 | 2 1 | 8 | | 0.349876 |
| 1 2 | 3 1 | 9 | | -0.143306 |
| 1 2 | 6 1 | 12 | | 0.174473 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.780307 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.176088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.108048
Printed all double excitations greater than 0.168302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9752 %
Double Excitation Contribution (+/-): 0.2723 % / 3.7525 %
||T1||/||T2|| : 4.8832
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 | | 0.962599 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.146663 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.075392 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.046570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195934
Printed all double excitations greater than 0.040124
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= 0.597268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190235 5.176557
2 0.597958 16.271256
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= 0.597958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190234 5.176544
2 0.597946 16.270932
Converged root to diff. 0.000012 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.634794557418616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1355 %
Double Excitation Contribution (+/-): 0.1414 % / 1.7232 %
||T1||/||T2|| : 7.2548
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 | | 0.977077 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.096545 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.032208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198127
Printed all double excitations greater than 0.027310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.6780 %
Double Excitation Contribution (+/-): 1.9143 % / 68.4077 %
||T1||/||T2|| : 0.6496
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 | | 0.337697 |
| 1 2 | 2 1 | 8 | | 0.357706 |
| 1 2 | 3 1 | 9 | | -0.143370 |
| 1 2 | 6 1 | 12 | | 0.173584 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.777128 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.176405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.108955
Printed all double excitations greater than 0.167716
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190798 5.191890
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190798 5.191886
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 -460.041942003505028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1868 %
Double Excitation Contribution (+/-): 0.1396 % / 1.6736 %
||T1||/||T2|| : 7.3588
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 | | 0.977409 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.094390 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.031868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198179
Printed all double excitations greater than 0.026931
*******************************************************************************
--------------------------
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= 0.708559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2083231345 5.6687608518
2 0.6349316600 17.2773693461
3 0.6569995238 17.8778664669
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.024417191065993
@@ 3 2 -459.597808665576451
@@ 3 3 -459.575740801768120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1158 %
Double Excitation Contribution : 8.8842 %
||T1||/||T2|| : 3.2025
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 | | 0.944827 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.071265 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.226222 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.065278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.190909
Printed all double excitations greater than 0.059613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.1888 %
Double Excitation Contribution : 35.8112 %
||T1||/||T2|| : 1.3388
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 | | 0.209790 |
| 1 3 | 2 1 | 9 | | 0.766474 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.252127 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.485719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.160236
Printed all double excitations greater than 0.119685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.1635 %
Double Excitation Contribution : 67.8365 %
||T1||/||T2|| : 0.6886
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 | | 0.125510 |
| 1 3 | 2 1 | 9 | | -0.537234 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.788256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.113426
Printed all double excitations greater than 0.164726
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= 0.657000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208434 5.671790
2 0.635276 17.286740
3 0.657938 17.903396
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= 0.657938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208433 5.671742
2 0.635271 17.286612
3 0.657921 17.902934
Converged root to diff. 0.000017 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.574819571356500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1545 %
Double Excitation Contribution : 8.8455 %
||T1||/||T2|| : 3.2102
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 | | 0.945042 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.071204 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.225490 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.065181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.190950
Printed all double excitations greater than 0.059483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.8311 %
Double Excitation Contribution : 34.1689 %
||T1||/||T2|| : 1.3880
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 | | 0.206892 |
| 1 3 | 2 1 | 9 | | 0.777950 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.250957 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.469478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.162273
Printed all double excitations greater than 0.116908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.3826 %
Double Excitation Contribution : 69.6174 %
||T1||/||T2|| : 0.6606
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 | | 0.130090 |
| 1 3 | 2 1 | 9 | | -0.519060 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.798770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.110241
Printed all double excitations greater than 0.166874
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= 0.635271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208480 5.673029
2 0.635413 17.290456
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= 0.635413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208480 5.673021
2 0.635412 17.290437
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.597328449574661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1713 %
Double Excitation Contribution : 8.8287 %
||T1||/||T2|| : 3.2135
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 | | 0.945135 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.071168 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.225181 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.065132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.190967
Printed all double excitations greater than 0.059426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.5096 %
Double Excitation Contribution : 33.4904 %
||T1||/||T2|| : 1.4092
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 | | 0.205654 |
| 1 3 | 2 1 | 9 | | 0.782630 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.250407 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.462639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.163107
Printed all double excitations greater than 0.115742
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209279 5.694775
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209279
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209278 5.694741
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.023462442711775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4292 %
Double Excitation Contribution : 8.5708 %
||T1||/||T2|| : 3.2661
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 | | 0.946560 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.070640 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.220336 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.064415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.191237
Printed all double excitations greater than 0.058552
*******************************************************************************
--------------------------
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= 0.657297
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1901442535 5.1740883362
2 0.5966876455 16.2366967745
3 0.6302813899 17.1508290596
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.042596072072627
@@ 3 2 -459.636052680050170
@@ 3 3 -459.602458935680829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1262 %
Double Excitation Contribution (+/-): 0.1417 % / 1.7321 %
||T1||/||T2|| : 7.2365
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 | | 0.977015 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.096936 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.032270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198117
Printed all double excitations greater than 0.027377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.7991 %
Double Excitation Contribution (+/-): 1.9125 % / 69.2885 %
||T1||/||T2|| : 0.6360
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 | | 0.338627 |
| 1 3 | 2 1 | 9 | | 0.343595 |
| 1 3 | 3 1 | 10 | | -0.143225 |
| 1 3 | 6 1 | 13 | | 0.175166 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.175821 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.782808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.107330
Printed all double excitations greater than 0.168761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0429 %
Double Excitation Contribution (+/-): 0.2774 % / 3.6798 %
||T1||/||T2|| : 4.9265
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 | | 0.962932 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.076191 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.046486 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.143842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196003
Printed all double excitations greater than 0.039785
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= 0.630281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190184 5.175183
2 0.597268 16.252479
3 0.630353 17.152768
Converged root to diff. -0.000071 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.602387696869016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1305 %
Double Excitation Contribution (+/-): 0.1416 % / 1.7280 %
||T1||/||T2|| : 7.2449
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 | | 0.977044 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.096754 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.032240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198122
Printed all double excitations greater than 0.027346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.1858 %
Double Excitation Contribution (+/-): 1.9136 % / 68.9007 %
||T1||/||T2|| : 0.6420
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 | | 0.338211 |
| 1 3 | 2 1 | 9 | | 0.349876 |
| 1 3 | 3 1 | 10 | | -0.143306 |
| 1 3 | 6 1 | 13 | | 0.174473 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.176088 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.780307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.108048
Printed all double excitations greater than 0.168302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9752 %
Double Excitation Contribution (+/-): 0.2723 % / 3.7525 %
||T1||/||T2|| : 4.8832
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 | | 0.962599 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.075392 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.046570 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.146663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195934
Printed all double excitations greater than 0.040124
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= 0.597268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190235 5.176557
2 0.597958 16.271256
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= 0.597958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190234 5.176544
2 0.597946 16.270932
Converged root to diff. 0.000012 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.634794557418616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1355 %
Double Excitation Contribution (+/-): 0.1414 % / 1.7232 %
||T1||/||T2|| : 7.2548
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 | | 0.977077 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.096545 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.032208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198127
Printed all double excitations greater than 0.027310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.6780 %
Double Excitation Contribution (+/-): 1.9143 % / 68.4077 %
||T1||/||T2|| : 0.6496
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 | | 0.337697 |
| 1 3 | 2 1 | 9 | | 0.357706 |
| 1 3 | 3 1 | 10 | | -0.143370 |
| 1 3 | 6 1 | 13 | | 0.173584 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.176405 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.777128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.108955
Printed all double excitations greater than 0.167716
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190798 5.191890
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190798 5.191886
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 -460.041942003505028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1868 %
Double Excitation Contribution (+/-): 0.1396 % / 1.6736 %
||T1||/||T2|| : 7.3588
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 | | 0.977409 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.094390 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.031868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198179
Printed all double excitations greater than 0.026931
*******************************************************************************
--------------------------
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= 0.846848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6070230071 16.5179362714
2 0.8407866549 22.8789687057
3 0.8441340340 22.9700555251
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.625717318397051
@@ 4 2 -459.391953670610292
@@ 4 3 -459.388606291486667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2627 %
Double Excitation Contribution : 99.7373 %
||T1||/||T2|| : 0.0513
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 | | -0.025093 |
| 2 3 | 2 1 | 7 | | -0.026063 |
| 3 2 | 1 1 | 3 | | -0.025093 |
| 3 2 | 2 1 | 4 | | -0.026063 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.959725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.010252
Printed all double excitations greater than 0.199737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5997 %
Double Excitation Contribution : 3.4003 %
||T1||/||T2|| : 5.3300
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 | | 0.694879 |
| 3 2 | 1 1 | 3 | | -0.694879 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.039657 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.039657 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.039657 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.039657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.196570
Printed all double excitations greater than 0.036880
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6981 %
Double Excitation Contribution : 3.3019 %
||T1||/||T2|| : 5.4116
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 | | 0.694970 |
| 3 2 | 1 1 | 3 | | 0.694970 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.038080 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.038080 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.036939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.196670
Printed all double excitations greater than 0.036342
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= 0.844134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.607163 16.521747
2 0.840789 22.879032
3 0.844137 22.970136
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.388603329286411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2630 %
Double Excitation Contribution : 99.7370 %
||T1||/||T2|| : 0.0514
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 | | -0.025123 |
| 2 3 | 2 1 | 7 | | -0.026062 |
| 3 2 | 1 1 | 3 | | -0.025123 |
| 3 2 | 2 1 | 4 | | -0.026062 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.959723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.010257
Printed all double excitations greater than 0.199737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5997 %
Double Excitation Contribution : 3.4003 %
||T1||/||T2|| : 5.3300
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 | | 0.694879 |
| 3 2 | 1 1 | 3 | | -0.694879 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.039657 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.039657 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.039657 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.039657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.196570
Printed all double excitations greater than 0.036880
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6979 %
Double Excitation Contribution : 3.3021 %
||T1||/||T2|| : 5.4115
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 | | 0.694969 |
| 3 2 | 1 1 | 3 | | 0.694969 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.038080 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.038080 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.036963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.196670
Printed all double excitations greater than 0.036343
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= 0.840789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.607335 16.526417
2 0.840792 22.879105
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.391948645264506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2633 %
Double Excitation Contribution : 99.7367 %
||T1||/||T2|| : 0.0514
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 | | -0.025136 |
| 2 3 | 2 1 | 7 | | -0.026076 |
| 3 2 | 1 1 | 3 | | -0.025136 |
| 3 2 | 2 1 | 4 | | -0.026076 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.959671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.010263
Printed all double excitations greater than 0.199737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6000 %
Double Excitation Contribution : 3.4000 %
||T1||/||T2|| : 5.3303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.694880 |
| 3 2 | 1 1 | 3 | | -0.694880 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.039660 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.039660 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.039660 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.039660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.196571
Printed all double excitations greater than 0.036878
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.607335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.617903 16.814005
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.617903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.617478 16.802420
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.617478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.617495 16.802890
Converged root to diff. -0.000017 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.615245452046736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2933 %
Double Excitation Contribution : 99.7067 %
||T1||/||T2|| : 0.0542
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 | | -0.027245 |
| 2 3 | 2 1 | 7 | | -0.026822 |
| 3 2 | 1 1 | 3 | | -0.027245 |
| 3 2 | 2 1 | 4 | | -0.026822 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.957656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.010832
Printed all double excitations greater than 0.199706
*******************************************************************************
--------------------------
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= 0.846038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5505961271 14.9824827602
2 0.8052993216 21.9133092428
3 0.8434947599 22.9526599896
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.682144198387334
@@ 4 2 -459.427441003979084
@@ 4 3 -459.389245565674798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6584 %
Double Excitation Contribution (+/-): 0.2325 % / 99.1091 %
||T1||/||T2|| : 0.0814
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 | | 0.039472 |
| 2 3 | 2 1 | 7 | | 0.041542 |
| 3 2 | 1 1 | 3 | | -0.039472 |
| 3 2 | 2 1 | 4 | | -0.041542 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.957396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.016229
Printed all double excitations greater than 0.199340
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2308 %
Double Excitation Contribution (+/-): 0.1039 % / 0.6653 %
||T1||/||T2|| : 11.3583
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 | | 0.703115 |
| 3 2 | 1 1 | 3 | | 0.703115 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.019031 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.019031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199229
Printed all double excitations greater than 0.017540
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9384 %
Double Excitation Contribution (+/-): 0.1920 % / 0.8696 %
||T1||/||T2|| : 9.6538
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 | | -0.703059 |
| 3 2 | 1 1 | 3 | | 0.703059 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.023450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020607
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= 0.843495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.550732 14.986170
2 0.805301 21.913356
3 0.843497 22.952711
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.389243691005277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6592 %
Double Excitation Contribution (+/-): 0.2326 % / 99.1082 %
||T1||/||T2|| : 0.0815
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 | | 0.039512 |
| 2 3 | 2 1 | 7 | | 0.041552 |
| 3 2 | 1 1 | 3 | | -0.039512 |
| 3 2 | 2 1 | 4 | | -0.041552 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.957369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.016239
Printed all double excitations greater than 0.199340
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2308 %
Double Excitation Contribution (+/-): 0.1039 % / 0.6653 %
||T1||/||T2|| : 11.3583
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 | | 0.703115 |
| 3 2 | 1 1 | 3 | | 0.703115 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.019031 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.019031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199229
Printed all double excitations greater than 0.017540
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9384 %
Double Excitation Contribution (+/-): 0.1920 % / 0.8696 %
||T1||/||T2|| : 9.6538
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 | | -0.703059 |
| 3 2 | 1 1 | 3 | | 0.703059 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.023451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020607
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= 0.805301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.552722 15.040326
2 0.805327 21.914051
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.427413745783269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6721 %
Double Excitation Contribution (+/-): 0.2343 % / 99.0937 %
||T1||/||T2|| : 0.0823
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 | | 0.040076 |
| 2 3 | 2 1 | 7 | | 0.041783 |
| 3 2 | 1 1 | 3 | | -0.040076 |
| 3 2 | 2 1 | 4 | | -0.041783 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.956920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.016396
Printed all double excitations greater than 0.199327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2308 %
Double Excitation Contribution (+/-): 0.1039 % / 0.6653 %
||T1||/||T2|| : 11.3583
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 | | 0.703115 |
| 3 2 | 1 1 | 3 | | 0.703115 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.019031 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.019031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199229
Printed all double excitations greater than 0.017540
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.552722
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.564008 15.347436
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.564008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.563564 15.335353
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.563564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.563581 15.335827
Converged root to diff. -0.000017 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.669159020019947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7526 %
Double Excitation Contribution (+/-): 0.2428 % / 99.0046 %
||T1||/||T2|| : 0.0871
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 | | 0.043647 |
| 2 3 | 2 1 | 7 | | 0.043001 |
| 3 2 | 1 1 | 3 | | -0.043647 |
| 3 2 | 2 1 | 4 | | -0.043001 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.954500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.017350
Printed all double excitations greater than 0.199246
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0614164195
Total MP2 energy: -460.2120030320
Total CC2 energy: -460.2126595524
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4122050 | 11.21667 | 90468.545 | 97.68 |
| ^1A1 | 2 | 0.7506652 | 20.42664 | 164751.963 | 90.68 |
| ^1A1 | 3 | 0.8042908 | 21.88587 | 176521.419 | 96.59 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2520316 | 6.85813 | 55314.542 | 99.61 |
| ^3A1 | 2 | 0.6831889 | 18.59052 | 149942.629 | 98.95 |
| ^3A1 | 3 | 0.7025294 | 19.11680 | 154187.391 | 99.38 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2209521 | 6.01241 | 48493.390 | 96.55 |
| ^1B1 | 2 | 0.6530217 | 17.76962 | 143321.700 | 95.48 |
| ^1B1 | 3 | 0.8210864 | 22.34290 | 180207.641 | 97.82 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1974271 | 5.37226 | 43330.240 | 99.15 |
| ^3B1 | 2 | 0.6366940 | 17.32533 | 139738.184 | 98.61 |
| ^3B1 | 3 | 0.7873606 | 21.42517 | 172805.668 | 99.40 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2209521 | 6.01241 | 48493.390 | 96.55 |
| ^1B2 | 2 | 0.6530217 | 17.76962 | 143321.700 | 95.48 |
| ^1B2 | 3 | 0.8210864 | 22.34290 | 180207.641 | 97.82 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1974271 | 5.37226 | 43330.240 | 99.15 |
| ^3B2 | 2 | 0.6366940 | 17.32533 | 139738.184 | 98.61 |
| ^3B2 | 3 | 0.7873606 | 21.42517 | 172805.668 | 99.40 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8511124 | 23.15995 | 186797.575 | 98.50 |
| ^1A2 | 2 | 0.8522080 | 23.18976 | 187038.026 | 98.43 |
| ^1A2 | 3 | 0.9492111 | 25.82935 | 208327.761 | 98.26 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8128174 | 22.11789 | 178392.801 | 99.62 |
| ^3A2 | 2 | 0.8541921 | 23.24375 | 187473.485 | 99.54 |
| ^3A2 | 3 | 0.9103213 | 24.77110 | 199792.420 | 99.59 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8004545290
2 ^1A1 -459.4619943678
3 ^1A1 -459.4083687823
1 ^3A1 -459.9606279509
2 ^3A1 -459.5294706594
3 ^3A1 -459.5101301024
1 ^1B1 -459.9917074067
2 ^1B1 -459.5596378318
3 ^1B1 -459.3915731154
1 ^3B1 -460.0152324498
2 ^3B1 -459.5759655312
3 ^3B1 -459.4252989902
1 ^1B2 -459.9917074067
2 ^1B2 -459.5596378318
3 ^1B2 -459.3915731154
1 ^3B2 -460.0152324498
2 ^3B2 -459.5759655312
3 ^3B2 -459.4252989902
1 ^1A2 -459.3615471704
2 ^1A2 -459.3604515940
3 ^1A2 -459.2634484201
1 ^3A2 -459.3998421352
2 ^3A2 -459.3584674966
3 ^3A2 -459.3023382976
Total SCF energy: -460.0614164195
Total RSTAR energy: -460.2126595524
Total CCSD energy: -460.2298624728
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4098412 | 11.15235 | 89949.738 | 95.73 |
| ^1A1 | 2 | 0.6543621 | 17.80610 | 143615.871 | 61.98 |
| ^1A1 | 3 | 0.7649884 | 20.81639 | 167895.551 | 25.70 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2529919 | 6.88426 | 55525.314 | 99.45 |
| ^3A1 | 2 | 0.6525091 | 17.75567 | 143209.184 | 96.59 |
| ^3A1 | 3 | 0.7006776 | 19.06641 | 153780.960 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2131487 | 5.80007 | 46780.735 | 92.72 |
| ^1B1 | 2 | 0.6434771 | 17.50990 | 141226.893 | 88.85 |
| ^1B1 | 3 | 0.7085594 | 19.28088 | 155510.813 | 9.17 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1934917 | 5.26518 | 42466.521 | 98.45 |
| ^3B1 | 2 | 0.6281929 | 17.09400 | 137872.404 | 93.39 |
| ^3B1 | 3 | 0.6572967 | 17.88595 | 144259.959 | 36.66 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2131487 | 5.80007 | 46780.735 | 92.72 |
| ^1B2 | 2 | 0.6434771 | 17.50990 | 141226.893 | 88.85 |
| ^1B2 | 3 | 0.7085594 | 19.28088 | 155510.813 | 9.17 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1934917 | 5.26518 | 42466.521 | 98.45 |
| ^3B2 | 2 | 0.6281929 | 17.09400 | 137872.404 | 93.39 |
| ^3B2 | 3 | 0.6572967 | 17.88595 | 144259.959 | 36.66 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7049607 | 19.18296 | 154720.992 | 0.83 |
| ^1A2 | 2 | 0.8431840 | 22.94420 | 185057.491 | 96.83 |
| ^1A2 | 3 | 0.8468482 | 23.04391 | 185861.695 | 96.77 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6496886 | 17.67892 | 142590.155 | 1.96 |
| ^3A2 | 2 | 0.8078297 | 21.98216 | 177298.122 | 99.30 |
| ^3A2 | 3 | 0.8460378 | 23.02186 | 185683.829 | 99.05 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8200213073
2 ^1A1 -459.5755004109
3 ^1A1 -459.4648740472
1 ^3A1 -459.9768705252
2 ^3A1 -459.5773534120
3 ^3A1 -459.5291848583
1 ^1B1 -460.0167137574
2 ^1B1 -459.5863853974
3 ^1B1 -459.5213030666
1 ^3B1 -460.0363707641
2 ^3B1 -459.6016695743
3 ^3B1 -459.5725657314
1 ^1B2 -460.0167137574
2 ^1B2 -459.5863853974
3 ^1B2 -459.5213030666
1 ^3B2 -460.0363707641
2 ^3B2 -459.6016695743
3 ^3B2 -459.5725657314
1 ^1A2 -459.5249017577
2 ^1A2 -459.3866784962
3 ^1A2 -459.3830142728
1 ^3A2 -459.5801739157
2 ^3A2 -459.4220327809
3 ^3A2 -459.3838246912
Total SCF energy: -460.0614164195
Total RSTAR energy: -460.2298624728
Total CC3 energy: -460.2327403255
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4067643 | 11.06862 | 89274.453 | 95.18 |
| ^1A1 | 2 | 0.6154671 | 16.74771 | 135079.420 | 39.50 |
| ^1A1 | 3 | 0.7169821 | 19.51008 | 157359.380 | 40.38 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2531828 | 6.88945 | 55567.198 | 99.41 |
| ^3A1 | 2 | 0.6484176 | 17.64434 | 142311.215 | 95.91 |
| ^3A1 | 3 | 0.6993459 | 19.03017 | 153488.676 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2092779 | 5.69474 | 45931.186 | 91.43 |
| ^1B1 | 2 | 0.6354119 | 17.29044 | 139456.786 | 66.51 |
| ^1B1 | 3 | 0.6579208 | 17.90293 | 144396.914 | 30.38 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1907983 | 5.19189 | 41875.391 | 98.19 |
| ^3B1 | 2 | 0.5979458 | 16.27093 | 131233.926 | 29.68 |
| ^3B1 | 3 | 0.6303526 | 17.15277 | 138346.410 | 95.98 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2092779 | 5.69474 | 45931.186 | 91.43 |
| ^1B2 | 2 | 0.6354119 | 17.29044 | 139456.786 | 66.51 |
| ^1B2 | 3 | 0.6579208 | 17.90293 | 144396.914 | 30.38 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1907983 | 5.19189 | 41875.391 | 98.19 |
| ^3B2 | 2 | 0.5979458 | 16.27093 | 131233.926 | 29.68 |
| ^3B2 | 3 | 0.6303526 | 17.15277 | 138346.410 | 95.98 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6174949 | 16.80289 | 135524.458 | 0.29 |
| ^1A2 | 2 | 0.8407917 | 22.87911 | 184532.442 | 96.60 |
| ^1A2 | 3 | 0.8441370 | 22.97014 | 185266.654 | 96.70 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5635813 | 15.33583 | 123691.798 | 0.75 |
| ^3A2 | 2 | 0.8053266 | 21.91405 | 176748.753 | 99.23 |
| ^3A2 | 3 | 0.8434966 | 22.95271 | 185126.111 | 98.94 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8259759823
2 ^1A1 -459.6172731978
3 ^1A1 -459.5157582293
1 ^3A1 -459.9795575392
2 ^3A1 -459.5843227120
3 ^3A1 -459.5333944524
1 ^1B1 -460.0234624427
2 ^1B1 -459.5973284496
3 ^1B1 -459.5748195714
1 ^3B1 -460.0419420035
2 ^3B1 -459.6347945574
3 ^3B1 -459.6023876969
1 ^1B2 -460.0234624427
2 ^1B2 -459.5973284496
3 ^1B2 -459.5748195714
1 ^3B2 -460.0419420035
2 ^3B2 -459.6347945574
3 ^3B2 -459.6023876969
1 ^1A2 -459.6152454520
2 ^1A2 -459.3919486453
3 ^1A2 -459.3886033293
1 ^3A2 -459.6691590200
2 ^3A2 -459.4274137458
3 ^3A2 -459.3892436910
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 169.160 69.053
Date and time (Linux) : Thu Jan 16 08:11:35 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 minutes 49 seconds
Total wall time used in DALTON: 1 minute 9 seconds
Date and time (Linux) : Thu Jan 16 08:11:35 2020
Host name : nazare094.cluster
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