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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 08:09:55 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 2.600
*******************************************************************
*********** 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 0.07283455 Isotope 1
1 : 0.00000000 0.00000000 -2.52716545 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 -2.5271654542
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0728345458
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 : 1.375861 0.000000
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.375861
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.854362 0.000000 1.000000 0.000000
IC 1.854362 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 272535.31 MHz ( 9.090799 cm-1)
@ Nuclear repulsion energy : 6.538461538462 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 -1.28897818 -3.27625552 -10.92841208
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
-104.884312 -10.686432 -8.072675 -2.466972 -0.691581
-0.291352 -0.222224 -0.140852 -0.019748
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 08:09:55 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 -460.013631402 1.05D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003623
@ MULPOP H 0.07; Cl -0.07;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.079182956 2.19D-01 -6.56D-02 5 2 2 0
Virial theorem: -V/T = 1.999925
@ MULPOP H 0.13; Cl -0.13;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.083875860 6.13D-02 -4.69D-03 5 2 2 0
Virial theorem: -V/T = 2.000616
@ MULPOP H 0.16; Cl -0.16;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.084353658 1.54D-02 -4.78D-04 5 2 2 0
Virial theorem: -V/T = 2.000417
@ MULPOP H 0.18; Cl -0.18;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.084397834 2.84D-03 -4.42D-05 5 2 2 0
Virial theorem: -V/T = 2.000440
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 6 -460.084399136 6.99D-04 -1.30D-06 5 2 2 0
Virial theorem: -V/T = 2.000442
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 7 -460.084399188 8.49D-05 -5.20D-08 5 2 2 0
Virial theorem: -V/T = 2.000444
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 8 -460.084399189 1.12D-05 -1.02D-09 5 2 2 0
Virial theorem: -V/T = 2.000444
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 9 -460.084399189 1.02D-06 -1.51D-11 5 2 2 0
Virial theorem: -V/T = 2.000444
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 10 -460.084399189 2.89D-07 -1.14D-13 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.084399189112 2.89D-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 -104.85162820 -10.57170674 -8.04028042 -1.09665431 -0.59985560
0.12148638 0.50340332 0.72127693 0.86547681 0.98289128
1.26456095 2.27885221 3.20977821
2 B1 -8.03688262 -0.46932923 0.75186752 0.88965868 1.65219423
3 B2 -8.03688262 -0.46932923 0.75186752 0.88965868 1.65219423
4 A2 0.98289128
E(LUMO) : 0.12148638 au (symmetry 1)
- E(HOMO) : -0.46932923 au (symmetry 3)
------------------------------------------
gap : 0.59081561 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.026 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.084399189112
@ Nuclear repulsion: 6.538461538462
@ Electronic energy: -466.622860727574
@ Final gradient norm: 0.000000289110
Date and time (Linux) : Thu Jan 16 08:09:55 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 0.0001 -0.0009 0.2596 0.6233 -0.4020 1.8069
2 H :s -0.0000 -0.0008 0.0009 -0.1105 -0.1812 -1.1559 -1.9389
3 H :pz 0.0000 0.0004 -0.0004 0.0250 0.0338 0.0017 -0.0164
4 Cl :s 1.0000 0.0000 0.0000 -0.0003 0.0022 -0.0148 0.0093
5 Cl :s 0.0001 -1.0014 0.0047 -0.0052 0.0077 -0.0842 0.0525
6 Cl :s 0.0008 -0.0088 -0.0027 0.9324 -0.2528 0.1320 0.0591
7 Cl :s 0.0002 -0.0011 0.0007 -0.0147 -0.1233 0.7741 0.0292
8 Cl :pz -0.0000 0.0053 1.0001 0.0046 0.0081 0.0078 -0.0198
9 Cl :pz 0.0001 0.0013 -0.0000 -0.0724 -0.7548 -0.4710 0.0602
10 Cl :pz -0.0000 -0.0012 -0.0010 0.0239 0.0764 -0.5714 0.2232
11 Cl :dxx -0.0003 0.0028 0.0004 -0.0020 -0.0108 -0.0031 -0.0811
12 Cl :dyy -0.0003 0.0028 0.0004 -0.0020 -0.0108 -0.0031 -0.0811
13 Cl :dzz -0.0003 0.0025 0.0003 0.0088 0.0371 -0.0446 0.2310
Orbital 8 9 10 11 12 13
1 H :s 0.0715 -0.4461 0.0000 1.3890 1.0850 0.3145
2 H :s -0.1658 1.5708 0.0000 -0.7041 0.0861 -0.5114
3 H :pz -0.1274 0.2022 -0.0000 -0.2355 1.3854 0.2293
4 Cl :s 0.1049 0.1688 -0.0000 0.0639 0.0425 0.0009
5 Cl :s 0.6711 1.0988 -0.0000 0.4122 0.2461 0.6346
6 Cl :s 1.6299 2.5343 -0.0000 0.8931 0.2138 3.6952
7 Cl :s -2.3167 -4.2093 0.0000 -1.4769 -1.3285 0.3289
8 Cl :pz 0.1399 -0.1227 -0.0000 -0.0826 0.0988 0.0374
9 Cl :pz 1.3605 -1.0971 0.0000 -0.5946 0.9166 0.2868
10 Cl :pz -1.6113 1.7741 0.0000 1.0072 0.1034 -0.3220
11 Cl :dxx 0.1393 0.1397 -0.5000 0.3270 0.2856 -1.0386
12 Cl :dyy 0.1393 0.1397 0.5000 0.3270 0.2856 -1.0386
13 Cl :dzz 0.1746 0.2625 0.0000 -0.4169 -0.4560 -1.1226
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px -0.0000 -0.0208 0.0119 -0.3200 1.0055
2 Cl :px -0.9999 0.0010 -0.1917 -0.0079 0.0171
3 Cl :px 0.0027 -0.9696 -1.8156 -0.0219 0.0507
4 Cl :px -0.0008 -0.0302 2.0634 0.1170 -0.2754
5 Cl :dxz 0.0002 0.0142 -0.0104 0.8768 0.5414
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py -0.0000 -0.0208 0.0119 -0.3200 1.0055
2 Cl :py -0.9999 0.0010 -0.1917 -0.0079 0.0171
3 Cl :py 0.0027 -0.9696 -1.8156 -0.0219 0.0507
4 Cl :py -0.0008 -0.0302 2.0634 0.1170 -0.2754
5 Cl :dyz 0.0002 0.0142 -0.0104 0.8768 0.5414
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 08:09:55 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 -104.8516
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5717
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0403
Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0369
Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0369
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 : -460.2330612759398036
Iter. 1: Coupled cluster CC2 energy : -460.2330543469065560
Iter. 2: Coupled cluster CC2 energy : -460.2335005409199198
Iter. 3: Coupled cluster CC2 energy : -460.2335352504425714
Iter. 4: Coupled cluster CC2 energy : -460.2335350041341258
Iter. 5: Coupled cluster CC2 energy : -460.2335348972933957
Iter. 6: Coupled cluster CC2 energy : -460.2335349443342238
Iter. 7: Coupled cluster CC2 energy : -460.2335349434939644
CC2 energy converged to within 0.10D-07 is -460.233534943494
Final 2-norm of the CC vector function: 1.62411661D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0843991891
Total MP2 energy: -460.2330612759
Total CC2 energy: -460.2335349435
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 551
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no.431
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4610371102 12.5454579411
2 0.8049524636 21.9038707580
3 0.8150662932 22.1790820619
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.772497833277896
@@ 1 2 -459.428582479884824
@@ 1 3 -459.418468650255193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6509 %
Double Excitation Contribution : 2.3491 %
||T1||/||T2|| : 6.4475
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 | | 0.977107 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.041422 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.056286 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.043875 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.038118 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.038118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197637
Printed all double excitations greater than 0.030653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1491 %
Double Excitation Contribution : 2.8509 %
||T1||/||T2|| : 5.8375
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 | | 0.920722 |
| 2 2 | 2 1 | 18 | | -0.216577 |
| 3 3 | 2 1 | 21 | | -0.216576 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | 0.042775 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.076045 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.038529 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.037227 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.037227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197128
Printed all double excitations greater than 0.033769
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0548 %
Double Excitation Contribution : 7.9452 %
||T1||/||T2|| : 3.4039
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 | | -0.893012 |
| 1 1 | 2 2 | 10 | | 0.236022 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.087033 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.081819 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.067638 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.060731 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.060731 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | 315 | 0.064610 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | 365 | -0.064609 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | 408 | -0.064608 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | 447 | -0.064607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.191890
Printed all double excitations greater than 0.056374
--------------------------
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 0.3325563351 9.0493182048
2 0.6962950041 18.9471508804
3 0.7299741973 19.8636083463
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.900978608434684
@@ 1 2 -459.537239939379958
@@ 1 3 -459.503560746186508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5583 %
Double Excitation Contribution (+/-): 0.1173 % / 0.3243 %
||T1||/||T2|| : 15.0140
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 | | 0.964273 |
| 1 1 | 2 2 | 10 | | -0.203815 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.017236 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.019760 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.016930 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.016930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199558
Printed all double excitations greater than 0.013291
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5127 %
Double Excitation Contribution (+/-): 0.1193 % / 0.3680 %
||T1||/||T2|| : 14.2897
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 | | 0.948571 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (+) 46 | 0.014256 |
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | -0.019830 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.016384 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.016781 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.016781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.199512
Printed all double excitations greater than 0.013962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2896 %
Double Excitation Contribution (+/-): 0.0917 % / 0.6188 %
||T1||/||T2|| : 11.8220
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 | | 0.686796 |
| 2 2 | 1 1 | 17 | | 0.428272 |
| 3 3 | 1 1 | 20 | | 0.428272 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.019829 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.024973 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.020097 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.020097 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.019858 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.019858 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.019858 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.019858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9176
Printed all single excitations greater than 0.199288
Printed all double excitations greater than 0.016857
*******************************************************************************
--------------------------
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 0.2734692355 7.4414764378
2 0.6344469168 17.2641788136
3 0.8226799710 22.3862607717
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.960065707957483
@@ 2 2 -459.599088026703157
@@ 2 3 -459.410854972532718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1398 %
Double Excitation Contribution : 2.8602 %
||T1||/||T2|| : 5.8278
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 | | 0.974891 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.086020 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.034680 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.042399 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.039153 |
| 1 1 2 1 | 5 7 1 2 | 11 15 | 221 | -0.034081 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.034081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197119
Printed all double excitations greater than 0.033824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6984 %
Double Excitation Contribution : 3.3016 %
||T1||/||T2|| : 5.4119
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 | | 0.971641 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.039347 |
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.041906 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.050378 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.083287 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.049394 |
| 1 1 2 1 | 3 4 1 2 | 9 12 | 174 | 0.038056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196671
Printed all double excitations greater than 0.036340
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8610 %
Double Excitation Contribution : 2.1390 %
||T1||/||T2|| : 6.7640
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 | | 0.984543 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.032657 |
| 2 1 1 1 | 2 6 1 2 | 2 14 | 197 | 0.030714 |
| 1 1 2 1 | 6 4 1 2 | 12 12 | 177 | 0.031948 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | 0.031326 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.036048 |
| 1 1 2 1 | 7 7 1 2 | 13 15 | 223 | -0.033416 |
| 1 3 2 3 | 5 2 1 1 | 11 21 | 311 | 0.033416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197849
Printed all double excitations greater than 0.029250
*******************************************************************************
--------------------------
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 0.2484779469 6.7614288798
2 0.6109135047 16.6238020960
3 0.7917022483 21.5433140572
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.985056996630078
@@ 2 2 -459.622621438773024
@@ 2 3 -459.441832695237906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2534 %
Double Excitation Contribution (+/-): 0.1687 % / 0.5779 %
||T1||/||T2|| : 11.5300
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 | | 0.978918 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.036891 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.023107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199252
Printed all double excitations greater than 0.017281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0171 %
Double Excitation Contribution (+/-): 0.2772 % / 0.7057 %
||T1||/||T2|| : 10.0370
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 | | 0.975715 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.021377 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.020725 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.035680 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.039007 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.024764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019828
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4315 %
Double Excitation Contribution (+/-): 0.1363 % / 0.4322 %
||T1||/||T2|| : 13.2252
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 | | 0.978763 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.018872 |
| 1 1 2 1 | 6 4 1 2 | 12 12 | (-) 177 | -0.015413 |
| 1 1 2 1 | 7 7 1 2 | 13 15 | (-) 223 | -0.015920 |
| 1 3 2 3 | 5 2 1 1 | 11 21 | (-) 311 | 0.015920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199431
Printed all double excitations greater than 0.015080
*******************************************************************************
--------------------------
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 0.2734692355 7.4414764378
2 0.6344469168 17.2641788136
3 0.8226799710 22.3862607717
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.960065707957483
@@ 3 2 -459.599088026703157
@@ 3 3 -459.410854972532718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1398 %
Double Excitation Contribution : 2.8602 %
||T1||/||T2|| : 5.8278
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 | | 0.974891 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.042399 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.034680 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.034081 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.086020 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.039153 |
| 3 2 1 2 | 3 1 1 1 | 3 17 | 243 | 0.034081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197119
Printed all double excitations greater than 0.033824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6984 %
Double Excitation Contribution : 3.3016 %
||T1||/||T2|| : 5.4119
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 | | 0.971641 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.083287 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.049394 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.050378 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.039347 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.041906 |
| 1 1 3 1 | 6 5 1 2 | 13 13 | 193 | 0.038056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196671
Printed all double excitations greater than 0.036340
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8610 %
Double Excitation Contribution : 2.1390 %
||T1||/||T2|| : 6.7640
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 | | 0.984543 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.031948 |
| 3 1 1 1 | 3 7 2 2 | 6 15 | 216 | 0.030714 |
| 1 1 3 1 | 8 1 1 2 | 15 9 | 135 | 0.033416 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.032657 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | 0.031326 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.036048 |
| 3 2 1 2 | 2 1 2 1 | 5 17 | 245 | 0.033416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197849
Printed all double excitations greater than 0.029250
*******************************************************************************
--------------------------
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 0.2484779469 6.7614288798
2 0.6109135047 16.6238020960
3 0.7917022483 21.5433140572
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.985056996630078
@@ 3 2 -459.622621438773024
@@ 3 3 -459.441832695237906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2534 %
Double Excitation Contribution (+/-): 0.1687 % / 0.5779 %
||T1||/||T2|| : 11.5300
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 | | 0.978918 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.036891 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.023107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199252
Printed all double excitations greater than 0.017281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0171 %
Double Excitation Contribution (+/-): 0.2772 % / 0.7057 %
||T1||/||T2|| : 10.0370
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 | | 0.975715 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.035680 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.039007 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.024764 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.020725 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.021377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019828
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4315 %
Double Excitation Contribution (+/-): 0.1363 % / 0.4322 %
||T1||/||T2|| : 13.2252
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 | | 0.978763 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 4 14 | (-) 199 | -0.015413 |
| 1 1 3 1 | 8 1 1 2 | 15 9 | (-) 135 | 0.015920 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.018872 |
| 3 2 1 2 | 2 1 2 1 | 5 17 | (-) 245 | 0.015920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199431
Printed all double excitations greater than 0.015080
*******************************************************************************
--------------------------
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. 6
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8541732705 23.2432370456
2 0.8552396426 23.2722545055
3 0.9318038667 25.3556730260
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.379361672987727
@@ 4 2 -459.378295300926027
@@ 4 3 -459.301731076761087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5241 %
Double Excitation Contribution : 1.4759 %
||T1||/||T2|| : 8.1703
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 | | 0.701270 |
| 3 2 | 1 1 | 3 | | -0.701270 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.030112 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.030112 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.030112 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.030112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198519
Printed all double excitations greater than 0.024298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4935 %
Double Excitation Contribution : 1.5065 %
||T1||/||T2|| : 8.0856
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 | | 0.701257 |
| 3 2 | 1 1 | 3 | | 0.701257 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.030113 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.030113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198488
Printed all double excitations greater than 0.024548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4024 %
Double Excitation Contribution : 1.5976 %
||T1||/||T2|| : 7.8482
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 | | 0.700417 |
| 3 2 | 2 1 | 4 | | -0.700417 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | 0.031715 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.031715 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.031715 |
| 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | 0.031715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198396
Printed all double excitations greater than 0.025279
*******************************************************************************
--------------------------
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. 6
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8156610960 22.1952674694
2 0.8572103824 23.3258810639
3 0.8940549596 24.3284730106
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.417873847456974
@@ 4 2 -459.376324561105776
@@ 4 3 -459.339479983890385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6270 %
Double Excitation Contribution (+/-): 0.0903 % / 0.2827 %
||T1||/||T2|| : 16.3434
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 | | 0.703876 |
| 3 2 | 1 1 | 3 | | 0.703876 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.014013 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.014013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199627
Printed all double excitations greater than 0.012215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5600 %
Double Excitation Contribution (+/-): 0.0850 % / 0.3550 %
||T1||/||T2|| : 15.0429
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 | | -0.704945 |
| 3 2 | 1 1 | 3 | | 0.704945 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.010241 |
| 3 2 1 1 | 1 1 2 1 | 4 1 | (-) 4 | 0.003995 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.010111 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | -0.004630 |
| 3 2 1 1 | 1 1 1 2 | 1 4 | (-) 46 | 0.003995 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.005517 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.004630 |
| 3 2 1 1 | 1 1 2 2 | 4 4 | (-) 49 | -0.002903 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.002870 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | -0.005517 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | -0.010111 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | 0.002870 |
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.006500 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | -0.004576 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.007121 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | 0.008929 |
| 1 2 3 1 | 5 1 1 1 | 12 1 | (-) 12 | -0.005990 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.006122 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.008929 |
| 1 2 3 1 | 4 1 1 2 | 11 4 | (-) 56 | -0.002675 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | 0.002967 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.002675 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.006347 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.005478 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.002915 |
| 1 2 3 1 | 5 2 1 2 | 12 5 | (-) 72 | -0.002666 |
| 1 2 3 1 | 8 2 1 2 | 15 5 | (-) 75 | 0.002915 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.006122 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.008929 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.002675 |
| 3 1 1 2 | 2 1 2 1 | 5 7 | (-) 95 | 0.002915 |
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | -0.006500 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.004576 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | 0.007121 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.006347 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.005478 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.008929 |
| 3 1 1 2 | 1 6 2 1 | 4 12 | (-) 169 | 0.002675 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.002915 |
| 3 1 1 2 | 1 7 1 1 | 1 13 | (-) 181 | -0.005990 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.002967 |
| 3 1 1 2 | 2 7 2 1 | 5 13 | (-) 185 | -0.002666 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.002806 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.011640 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.006871 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.005172 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (+) 142 | 0.002889 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.007529 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.003476 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.002806 |
| 4 1 2 2 | 1 7 1 1 | 7 13 | (-) 187 | -0.004101 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.005605 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | -0.005597 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.006263 |
| 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | 0.011463 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.005172 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.003476 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | 0.002806 |
| 1 1 3 2 | 5 2 1 1 | 12 8 | (-) 117 | -0.004101 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | -0.002806 |
| 1 1 3 2 | 1 3 1 1 | 8 9 | (-) 128 | 0.003007 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 129 | 0.003982 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.006919 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 132 | 0.004387 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | -0.004265 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 143 | 0.003982 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | 0.003687 |
| 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | 0.005605 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | -0.005605 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (+) 158 | -0.005135 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.006919 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | 0.003687 |
| 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | 0.003757 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | 0.005597 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | -0.005597 |
| 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | -0.005605 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.005597 |
| 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | -0.011463 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.006263 |
| 1 1 3 2 | 1 7 1 1 | 8 13 | (+) 188 | -0.004050 |
| 1 1 3 2 | 1 7 1 1 | 8 13 | (-) 188 | 0.004387 |
| 1 1 3 2 | 2 7 1 1 | 9 13 | (+) 189 | -0.004245 |
| 1 1 3 2 | 3 7 1 1 | 10 13 | (+) 190 | -0.004491 |
| 1 1 3 2 | 5 7 1 1 | 12 13 | (-) 192 | -0.003833 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | -0.009033 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | -0.003458 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | 0.006122 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 274 | 0.009033 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 282 | -0.003458 |
| 4 1 1 1 | 1 5 1 2 | 1 13 | (-) 322 | -0.003627 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | (+) 323 | -0.003958 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 323 | 0.003659 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | -0.003041 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.004928 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.004254 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.004050 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | 0.009033 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003631 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (+) 278 | 0.002930 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | -0.004808 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | -0.010729 |
| 3 1 2 1 | 1 1 1 2 | 3 9 | (-) 292 | 0.002974 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | 0.003858 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | (+) 302 | 0.004289 |
| 3 1 2 1 | 3 6 1 2 | 5 14 | (-) 334 | 0.004125 |
| 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | 0.006122 |
| 3 1 2 1 | 1 7 1 2 | 3 15 | (-) 340 | 0.009033 |
| 3 1 2 1 | 1 8 1 2 | 3 16 | (-) 348 | -0.003458 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | 0.003458 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004067 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003041 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.004928 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.004254 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.004050 |
| 2 1 3 1 | 1 2 1 2 | 6 10 | (+) 303 | 0.003764 |
| 2 1 3 1 | 3 2 1 2 | 8 10 | (+) 305 | 0.004494 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | 0.004917 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | 0.003631 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | -0.004067 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (+) 344 | -0.002930 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.004808 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.010729 |
| 4 2 1 2 | 1 3 2 1 | 2 19 | (+) 371 | -0.004494 |
| 3 2 2 2 | 3 1 1 1 | 5 17 | (-) 358 | -0.002974 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.003858 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | (+) 368 | -0.004289 |
| 2 2 3 2 | 3 2 1 1 | 8 18 | (+) 369 | -0.003764 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.004917 |
| 3 3 2 3 | 1 2 1 1 | 3 21 | (-) 388 | 0.003627 |
| 3 3 2 3 | 2 2 1 1 | 4 21 | (+) 389 | 0.003958 |
| 3 3 2 3 | 2 2 1 1 | 4 21 | (-) 389 | -0.003659 |
| 3 3 2 3 | 2 3 1 1 | 4 22 | (-) 397 | -0.004125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9989
Printed all single excitations greater than 0.199560
Printed all double excitations greater than 0.002653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6211 %
Double Excitation Contribution (+/-): 0.0870 % / 0.2920 %
||T1||/||T2|| : 16.2143
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 | | 0.701171 |
| 3 2 | 2 1 | 4 | | 0.701171 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.015088 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.015088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199621
Printed all double excitations greater than 0.012311
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 : -460.2335349434939644
Iter. 1: Coupled cluster CCSD energy : -460.2464430360810184
Iter. 2: Coupled cluster CCSD energy : -460.2496217329880892
Iter. 3: Coupled cluster CCSD energy : -460.2498176367364522
Iter. 4: Coupled cluster CCSD energy : -460.2498209338156698
Iter. 5: Coupled cluster CCSD energy : -460.2498131186520141
Iter. 6: Coupled cluster CCSD energy : -460.2498137353087486
Iter. 7: Coupled cluster CCSD energy : -460.2498137088435328
Iter. 8: Coupled cluster CCSD energy : -460.2498136655955250
Iter. 9: Coupled cluster CCSD energy : -460.2498136670315603
CCSD energy converged to within 0.10D-07 is -460.249813667032
Final 2-norm of the CC vector function: 2.97620781D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0843991891
Total RSTAR energy: -460.2335349435
Total CCSD energy: -460.2498136670
+--------------------------------------------+
! 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 0.4576984363 12.4546080033
2 0.7270850561 19.7849908153
3 0.7981314288 21.7182609583
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.792115230699778
@@ 1 2 -459.522728610914328
@@ 1 3 -459.451682238263118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1097 %
Double Excitation Contribution : 3.8903 %
||T1||/||T2|| : 4.9704
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 | | 0.967949 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.049592 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.088335 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.058855 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.042790 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.042790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.196071
Printed all double excitations greater than 0.039447
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.9493 %
Double Excitation Contribution : 33.0507 %
||T1||/||T2|| : 1.4233
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 | | -0.774034 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.173913 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.175101 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.241614 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.142982 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.241602 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.142976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9043
Printed all single excitations greater than 0.163645
Printed all double excitations greater than 0.114979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0394 %
Double Excitation Contribution : 4.9606 %
||T1||/||T2|| : 4.3771
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 | | 0.926129 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | 0.049822 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.093363 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.062547 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.044700 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.044700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.194976
Printed all double excitations greater than 0.044545
--------------------------
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 0.3318301185 9.0295568482
2 0.6925577250 18.8454543415
3 0.7097416217 19.3130519582
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.917983548483960
@@ 1 2 -459.557255942069560
@@ 1 3 -459.540072045318311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3634 %
Double Excitation Contribution (+/-): 0.1211 % / 0.5154 %
||T1||/||T2|| : 12.4935
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 | | 0.963331 |
| 1 1 | 2 2 | 10 | | -0.205576 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.020915 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.025646 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.020279 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.020279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.015957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0406 %
Double Excitation Contribution (+/-): 0.1137 % / 0.8457 %
||T1||/||T2|| : 10.1603
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 | | 0.335756 |
| 1 1 | 2 2 | 10 | | 0.892411 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | -0.028964 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.021276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.199038
Printed all double excitations greater than 0.019590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6182 %
Double Excitation Contribution (+/-): 0.1314 % / 2.2504 %
||T1||/||T2|| : 6.4020
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 | | 0.753869 |
| 1 1 | 2 2 | 10 | | -0.384901 |
| 2 2 | 1 1 | 17 | | 0.273566 |
| 3 3 | 1 1 | 20 | | 0.273566 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.037808 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.051452 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.037601 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.037601 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.033739 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.042225 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.042225 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.033739 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.042225 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.042225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.197604
Printed all double excitations greater than 0.030866
*******************************************************************************
--------------------------
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 0.2678176790 7.2876897621
2 0.6271955820 17.0668599573
3 0.8042890578 21.8858185672
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.981995988008180
@@ 2 2 -459.622618085005456
@@ 2 3 -459.445524609249730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7882 %
Double Excitation Contribution : 5.2118 %
||T1||/||T2|| : 4.2646
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 | | 0.961979 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.136025 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.067542 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.046084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.194718
Printed all double excitations greater than 0.045659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5977 %
Double Excitation Contribution : 5.4023 %
||T1||/||T2|| : 4.1846
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 | | 0.959512 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.046732 |
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.056493 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.056615 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.115850 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.070293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.194523
Printed all double excitations greater than 0.046486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.8689 %
Double Excitation Contribution : 36.1311 %
||T1||/||T2|| : 1.3295
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 | | 0.779575 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.528593 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.140463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.159836
Printed all double excitations greater than 0.120218
*******************************************************************************
--------------------------
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 0.2454423861 6.6788270693
2 0.6059351281 16.4883335770
3 0.7617653575 20.7286898199
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.004371280940916
@@ 2 2 -459.643878538933507
@@ 2 3 -459.488048309564761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8303 %
Double Excitation Contribution (+/-): 0.1462 % / 1.0235 %
||T1||/||T2|| : 9.1919
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 | | 0.976120 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.057541 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.022308 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.026301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198827
Printed all double excitations greater than 0.021631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6230 %
Double Excitation Contribution (+/-): 0.2421 % / 1.1349 %
||T1||/||T2|| : 8.4630
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 | | 0.973069 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | -0.026595 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.032769 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.057200 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.032870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198618
Printed all double excitations greater than 0.023469
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.1603 %
Double Excitation Contribution (+/-): 0.9234 % / 38.9163 %
||T1||/||T2|| : 1.2288
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 | | 0.717645 |
| 1 2 | 6 1 | 12 | | 0.170476 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.566994 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.144599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.155126
Printed all double excitations greater than 0.126237
*******************************************************************************
--------------------------
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 0.2678176790 7.2876897621
2 0.6271955820 17.0668599573
3 0.8042890578 21.8858185672
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.981995988008180
@@ 3 2 -459.622618085005456
@@ 3 3 -459.445524609249730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7882 %
Double Excitation Contribution : 5.2118 %
||T1||/||T2|| : 4.2646
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 | | 0.961979 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.067542 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.136025 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.046084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.194718
Printed all double excitations greater than 0.045659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5977 %
Double Excitation Contribution : 5.4023 %
||T1||/||T2|| : 4.1846
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 | | 0.959512 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.115850 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.070293 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.056615 |
| 1 1 3 1 | 5 4 1 2 | 12 12 | 177 | 0.046732 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.056493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.194523
Printed all double excitations greater than 0.046486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.8689 %
Double Excitation Contribution : 36.1311 %
||T1||/||T2|| : 1.3295
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 | | 0.779575 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.140463 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.528593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.159836
Printed all double excitations greater than 0.120218
*******************************************************************************
--------------------------
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 0.2454423861 6.6788270693
2 0.6059351281 16.4883335770
3 0.7617653575 20.7286898199
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.004371280940916
@@ 3 2 -459.643878538933507
@@ 3 3 -459.488048309564761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8303 %
Double Excitation Contribution (+/-): 0.1462 % / 1.0235 %
||T1||/||T2|| : 9.1919
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 | | 0.976120 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.057541 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.022308 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.026301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198827
Printed all double excitations greater than 0.021631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6230 %
Double Excitation Contribution (+/-): 0.2421 % / 1.1349 %
||T1||/||T2|| : 8.4630
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 | | 0.973069 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.032769 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.057200 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.032870 |
| 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | -0.026595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198618
Printed all double excitations greater than 0.023469
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.1603 %
Double Excitation Contribution (+/-): 0.9234 % / 38.9163 %
||T1||/||T2|| : 1.2288
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 | | 0.717645 |
| 1 3 | 6 1 | 13 | | 0.170476 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.144599 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.566994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.155126
Printed all double excitations greater than 0.126237
*******************************************************************************
--------------------------
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 0.7880261137 21.4432813479
2 0.8464411823 23.0328362227
3 0.8511660832 23.1614073174
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.461787553313798
@@ 4 2 -459.403372484731904
@@ 4 3 -459.398647583795992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9273 %
Double Excitation Contribution : 96.0727 %
||T1||/||T2|| : 0.2022
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 | | -0.129895 |
| 2 3 | 2 1 | 7 | | -0.052363 |
| 3 2 | 1 1 | 3 | | -0.129895 |
| 3 2 | 2 1 | 4 | | -0.052363 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.902242 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.204034 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.204034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.039635
Printed all double excitations greater than 0.196033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9060 %
Double Excitation Contribution : 3.0940 %
||T1||/||T2|| : 5.5965
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 | | 0.695817 |
| 3 2 | 1 1 | 3 | | -0.695817 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.038074 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.038074 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.038074 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.038074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196882
Printed all double excitations greater than 0.035179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3367 %
Double Excitation Contribution : 4.6633 %
||T1||/||T2|| : 4.5215
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 | | 0.689126 |
| 3 2 | 1 1 | 3 | | 0.689126 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.135146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.195281
Printed all double excitations greater than 0.043189
*******************************************************************************
--------------------------
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 0.7337176766 19.9654736004
2 0.8109273671 22.0664561528
3 0.8496077193 23.1190020782
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.516095990400515
@@ 4 2 -459.438886299921023
@@ 4 3 -459.400205947711186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1824 %
Double Excitation Contribution (+/-): 0.4384 % / 94.3792 %
||T1||/||T2|| : 0.2338
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 | | 0.142015 |
| 2 3 | 2 1 | 7 | | 0.075438 |
| 3 2 | 1 1 | 3 | | -0.142015 |
| 3 2 | 2 1 | 4 | | -0.075438 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.895334 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.200267 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.200267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.045530
Printed all double excitations greater than 0.194749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3234 %
Double Excitation Contribution (+/-): 0.0995 % / 0.5772 %
||T1||/||T2|| : 12.1156
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 | | 0.703245 |
| 3 2 | 1 1 | 3 | | 0.703245 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.018219 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.018219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199322
Printed all double excitations greater than 0.016452
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9772 %
Double Excitation Contribution (+/-): 0.1464 % / 0.8764 %
||T1||/||T2|| : 9.8373
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 | | -0.702627 |
| 3 2 | 1 1 | 3 | | 0.702627 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.037285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198975
Printed all double excitations greater than 0.020226
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 : -460.2498136670315603
Iter. 1: Coupled cluster CC3 energy : -460.2521133017700095
Iter. 2: Coupled cluster CC3 energy : -460.2522965487516444
Iter. 3: Coupled cluster CC3 energy : -460.2523592794793785
Iter. 4: Coupled cluster CC3 energy : -460.2523605682122252
Iter. 5: Coupled cluster CC3 energy : -460.2523589413418676
Iter. 6: Coupled cluster CC3 energy : -460.2523585128269019
Iter. 7: Coupled cluster CC3 energy : -460.2523584004402437
Iter. 8: Coupled cluster CC3 energy : -460.2523584114997561
Iter. 9: Coupled cluster CC3 energy : -460.2523584131446910
CC3 energy converged to within 0.10D-07 is -460.252358413145
Final 2-norm of the CC vector function: 7.14636953D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0843991891
Total RSTAR energy: -460.2498136670
Total CC3 energy: -460.2523584131
+--------------------------------------------+
! 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= 0.798131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4548487742 12.3770647510
2 0.6917792481 18.8242709084
3 0.7942952518 21.6138732724
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.797509638987947
@@ 1 2 -459.560579165047898
@@ 1 3 -459.458063161361338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5766 %
Double Excitation Contribution : 4.4234 %
||T1||/||T2|| : 4.6483
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 | | 0.965239 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.052331 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.100664 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.061837 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.044908 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.044908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.195527
Printed all double excitations greater than 0.042064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.1158 %
Double Excitation Contribution : 54.8842 %
||T1||/||T2|| : 0.9067
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 | | -0.631896 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.213622 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.172957 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.385486 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.183696 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.385462 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.183687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9162
Printed all single excitations greater than 0.134337
Printed all double excitations greater than 0.148168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7821 %
Double Excitation Contribution : 8.2179 %
||T1||/||T2|| : 3.3419
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 | | 0.908760 |
| 2 2 | 2 1 | 18 | | -0.198051 |
| 3 3 | 2 1 | 21 | | -0.198061 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.143700 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.092492 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.092353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.191606
Printed all double excitations greater than 0.057334
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= 0.794295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454853 12.377191
2 0.691853 18.826268
3 0.794303 21.614097
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.458054956324531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5769 %
Double Excitation Contribution : 4.4231 %
||T1||/||T2|| : 4.6485
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 | | 0.965241 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.052331 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.100655 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.061837 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.044907 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.044907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.195527
Printed all double excitations greater than 0.042062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.1328 %
Double Excitation Contribution : 54.8672 %
||T1||/||T2|| : 0.9070
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 | | -0.632016 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.213574 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.172972 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.385384 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.183706 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.385360 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.183697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9162
Printed all single excitations greater than 0.134362
Printed all double excitations greater than 0.148145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7812 %
Double Excitation Contribution : 8.2188 %
||T1||/||T2|| : 3.3417
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 | | 0.908767 |
| 2 2 | 2 1 | 18 | | -0.198045 |
| 3 3 | 2 1 | 21 | | -0.198054 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.143680 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.092522 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.092383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.191605
Printed all double excitations greater than 0.057337
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= 0.691853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455004 12.381302
2 0.693903 18.882072
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= 0.693903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455002 12.381244
2 0.693878 18.881388
Converged root to diff. 0.000025 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.558480141178848
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6002 %
Double Excitation Contribution : 4.3998 %
||T1||/||T2|| : 4.6614
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 | | 0.965365 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.052217 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.100160 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.061750 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.044824 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.044824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195551
Printed all double excitations greater than 0.041951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.2795 %
Double Excitation Contribution : 53.7205 %
||T1||/||T2|| : 0.9282
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 | | -0.640176 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.212309 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.173941 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.378149 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.182660 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.378128 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.182651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9153
Printed all single excitations greater than 0.136058
Printed all double excitations greater than 0.146589
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.455002
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455321 12.389914
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.455321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455321 12.389906
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.797037717993192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6475 %
Double Excitation Contribution : 4.3525 %
||T1||/||T2|| : 4.6878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.965613 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.052009 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.098999 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.061557 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.044669 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.044669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.195599
Printed all double excitations greater than 0.041725
--------------------------
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= 0.709742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3313578380 9.0167054404
2 0.6905705393 18.7913802687
3 0.7073341143 19.2475403494
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.921000575157848
@@ 1 2 -459.561787873854882
@@ 1 3 -459.545024298832516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3114 %
Double Excitation Contribution (+/-): 0.1277 % / 0.5609 %
||T1||/||T2|| : 12.0092
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 | | 0.963371 |
| 1 1 | 2 2 | 10 | | -0.204657 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.022990 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.027152 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.021022 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.021022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199310
Printed all double excitations greater than 0.016597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8321 %
Double Excitation Contribution (+/-): 0.1217 % / 1.0462 %
||T1||/||T2|| : 9.1990
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 | | 0.382450 |
| 1 1 | 2 2 | 10 | | 0.868460 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.021839 |
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | -0.031442 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.022245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.021614
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1708 %
Double Excitation Contribution (+/-): 0.1563 % / 2.6728 %
||T1||/||T2|| : 5.8605
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 | | 0.738466 |
| 1 1 | 2 2 | 10 | | -0.425066 |
| 2 2 | 1 1 | 17 | | 0.263510 |
| 3 3 | 1 1 | 20 | | 0.263510 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.043393 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.058849 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.040440 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.040440 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.035095 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.045446 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.045446 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.035095 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.045446 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.045446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.197151
Printed all double excitations greater than 0.033640
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= 0.707334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331358 9.016716
2 0.690572 18.791412
3 0.707332 19.247484
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.545026353810044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3114 %
Double Excitation Contribution (+/-): 0.1277 % / 0.5609 %
||T1||/||T2|| : 12.0092
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 | | 0.963371 |
| 1 1 | 2 2 | 10 | | -0.204657 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.022990 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.027152 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.021022 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.021022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199310
Printed all double excitations greater than 0.016597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8321 %
Double Excitation Contribution (+/-): 0.1217 % / 1.0462 %
||T1||/||T2|| : 9.1989
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 | | 0.382462 |
| 1 1 | 2 2 | 10 | | 0.868452 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.021840 |
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | -0.031442 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.022245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.021614
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1708 %
Double Excitation Contribution (+/-): 0.1563 % / 2.6728 %
||T1||/||T2|| : 5.8605
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 | | 0.738468 |
| 1 1 | 2 2 | 10 | | -0.425064 |
| 2 2 | 1 1 | 17 | | 0.263510 |
| 3 3 | 1 1 | 20 | | 0.263510 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.043393 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.058849 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.040440 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.040440 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.035095 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.045446 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.045446 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.035095 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.045446 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.045446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.197151
Printed all double excitations greater than 0.033640
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= 0.690572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331361 9.016787
2 0.690580 18.791629
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.561778739083593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3114 %
Double Excitation Contribution (+/-): 0.1277 % / 0.5609 %
||T1||/||T2|| : 12.0092
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 | | 0.963371 |
| 1 1 | 2 2 | 10 | | -0.204660 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.022990 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.027152 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.021022 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.021022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199310
Printed all double excitations greater than 0.016597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8321 %
Double Excitation Contribution (+/-): 0.1217 % / 1.0462 %
||T1||/||T2|| : 9.1989
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 | | 0.382463 |
| 1 1 | 2 2 | 10 | | 0.868450 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.021839 |
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | -0.031442 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.022245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.021614
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.331361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331555 9.022068
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.331555
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331555 9.022067
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 -459.920803540774386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3179 %
Double Excitation Contribution (+/-): 0.1268 % / 0.5552 %
||T1||/||T2|| : 12.0672
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 | | 0.963378 |
| 1 1 | 2 2 | 10 | | -0.204754 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.022702 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.026970 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.020935 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.020935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.016517
*******************************************************************************
--------------------------
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= 0.804289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2644060853 7.1948555753
2 0.6244345228 16.9917277145
3 0.7596413960 20.6708938877
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.987952327816345
@@ 2 2 -459.627923890323473
@@ 2 3 -459.492717017166683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8067 %
Double Excitation Contribution : 6.1933 %
||T1||/||T2|| : 3.8918
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 | | 0.956450 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.157945 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.072124 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.051084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.193708
Printed all double excitations greater than 0.049773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6456 %
Double Excitation Contribution : 6.3544 %
||T1||/||T2|| : 3.8389
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 | | 0.954396 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.059722 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.060731 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.135539 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.076502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.193541
Printed all double excitations greater than 0.050416
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.7732 %
Double Excitation Contribution : 89.2268 %
||T1||/||T2|| : 0.3475
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 | | 0.156657 |
| 1 2 | 3 1 | 9 | | 0.255142 |
| 1 2 | 6 1 | 12 | | 0.099555 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.871362 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.218390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.065645
Printed all double excitations greater than 0.188920
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= 0.759641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264469 7.196571
2 0.624467 16.992619
3 0.760715 20.700110
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= 0.760715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264468 7.196538
2 0.624467 16.992621
3 0.760690 20.699414
Converged root to diff. 0.000026 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.491668910463886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8264 %
Double Excitation Contribution : 6.1736 %
||T1||/||T2|| : 3.8985
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 | | 0.956563 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.157492 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.072060 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.051008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.193728
Printed all double excitations greater than 0.049694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6642 %
Double Excitation Contribution : 6.3358 %
||T1||/||T2|| : 3.8449
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 | | 0.954497 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.059674 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.060644 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.135160 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.076410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.193561
Printed all double excitations greater than 0.050342
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.9959 %
Double Excitation Contribution : 89.0041 %
||T1||/||T2|| : 0.3515
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 | | 0.156455 |
| 1 2 | 3 1 | 9 | | 0.259311 |
| 1 2 | 6 1 | 12 | | 0.099731 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.869894 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.218502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.066320
Printed all double excitations greater than 0.188684
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= 0.624467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264650 7.201484
2 0.624571 16.995433
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= 0.624571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264650 7.201481
2 0.624571 16.995433
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.627787715666784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8827 %
Double Excitation Contribution : 6.1173 %
||T1||/||T2|| : 3.9175
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 | | 0.956883 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.156212 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.071847 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.050772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.193786
Printed all double excitations greater than 0.049466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7167 %
Double Excitation Contribution : 6.2833 %
||T1||/||T2|| : 3.8620
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 | | 0.954779 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.059542 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.060436 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.134033 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.076140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.193615
Printed all double excitations greater than 0.050133
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.264650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265083 7.213283
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265083 7.213272
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.987275537590961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0034 %
Double Excitation Contribution : 5.9966 %
||T1||/||T2|| : 3.9593
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 | | 0.957569 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.153478 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.071375 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.050254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.193911
Printed all double excitations greater than 0.048976
*******************************************************************************
--------------------------
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= 0.761765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2430041845 6.6124802281
2 0.6037811423 16.4297206414
3 0.7077301334 19.2583165759
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.009354228681673
@@ 2 2 -459.648577270859619
@@ 2 3 -459.544628279782273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6309 %
Double Excitation Contribution (+/-): 0.1612 % / 1.2079 %
||T1||/||T2|| : 8.4877
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 | | 0.974615 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.067178 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.024632 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.027856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198626
Printed all double excitations greater than 0.023402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3207 %
Double Excitation Contribution (+/-): 0.3191 % / 1.3602 %
||T1||/||T2|| : 7.6518
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 | | 0.971594 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | -0.028345 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.040809 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.065983 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.036356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198314
Printed all double excitations greater than 0.025917
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.9116 %
Double Excitation Contribution (+/-): 1.7738 % / 75.3146 %
||T1||/||T2|| : 0.5452
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 | | 0.218381 |
| 1 2 | 3 1 | 9 | | 0.354118 |
| 1 2 | 6 1 | 12 | | 0.195956 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.803698 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.196027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.095732
Printed all double excitations greater than 0.175600
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= 0.707730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243061 6.614017
2 0.603812 16.430550
3 0.709041 19.293975
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= 0.709041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243060 6.614008
2 0.603813 16.430595
3 0.709013 19.293236
Converged root to diff. 0.000027 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.543345000634645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6358 %
Double Excitation Contribution (+/-): 0.1608 % / 1.2034 %
||T1||/||T2|| : 8.5030
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 | | 0.974654 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.066930 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.024589 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.027826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198631
Printed all double excitations greater than 0.023360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3287 %
Double Excitation Contribution (+/-): 0.3170 % / 1.3543 %
||T1||/||T2|| : 7.6703
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 | | 0.971638 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | -0.028317 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.040600 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.065791 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.036287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198322
Printed all double excitations greater than 0.025856
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.1979 %
Double Excitation Contribution (+/-): 1.7704 % / 75.0317 %
||T1||/||T2|| : 0.5496
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 | | 0.217691 |
| 1 2 | 3 1 | 9 | | 0.357886 |
| 1 2 | 6 1 | 12 | | 0.196363 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.801822 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.195967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.096328
Printed all double excitations greater than 0.175274
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= 0.603813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243165 6.616864
2 0.603870 16.432139
Converged root to diff. -0.000057 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.648488386145914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6446 %
Double Excitation Contribution (+/-): 0.1602 % / 1.1952 %
||T1||/||T2|| : 8.5310
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 | | 0.974723 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.066500 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.024514 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.027749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198640
Printed all double excitations greater than 0.023284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3431 %
Double Excitation Contribution (+/-): 0.3130 % / 1.3439 %
||T1||/||T2|| : 7.7041
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 | | 0.971711 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | -0.028266 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.040192 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.065422 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.036159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198336
Printed all double excitations greater than 0.025744
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243499 6.625954
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243499 6.625953
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 -460.008859096177559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6700 %
Double Excitation Contribution (+/-): 0.1583 % / 1.1717 %
||T1||/||T2|| : 8.6132
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 | | 0.974922 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.065238 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.024268 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.027556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023065
*******************************************************************************
--------------------------
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= 0.804289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2644060853 7.1948555753
2 0.6244345228 16.9917277145
3 0.7596413960 20.6708938877
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.987952327816345
@@ 3 2 -459.627923890323473
@@ 3 3 -459.492717017166683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8067 %
Double Excitation Contribution : 6.1933 %
||T1||/||T2|| : 3.8918
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 | | 0.956450 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.072124 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.157945 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.051084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.193708
Printed all double excitations greater than 0.049773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6456 %
Double Excitation Contribution : 6.3544 %
||T1||/||T2|| : 3.8389
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 | | 0.954396 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.135539 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.076502 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.060731 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.059722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.193541
Printed all double excitations greater than 0.050416
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.7732 %
Double Excitation Contribution : 89.2268 %
||T1||/||T2|| : 0.3475
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 | | 0.156657 |
| 1 3 | 3 1 | 10 | | 0.255142 |
| 1 3 | 6 1 | 13 | | 0.099555 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.218390 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.871362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.065645
Printed all double excitations greater than 0.188920
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= 0.759641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264469 7.196571
2 0.624467 16.992619
3 0.760715 20.700110
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= 0.760715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264468 7.196538
2 0.624467 16.992621
3 0.760690 20.699414
Converged root to diff. 0.000026 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.491668910463886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8264 %
Double Excitation Contribution : 6.1736 %
||T1||/||T2|| : 3.8985
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 | | 0.956563 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.072060 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.157492 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.051008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.193728
Printed all double excitations greater than 0.049694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6642 %
Double Excitation Contribution : 6.3358 %
||T1||/||T2|| : 3.8449
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 | | 0.954497 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.135160 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.076410 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.060644 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.059674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.193561
Printed all double excitations greater than 0.050342
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.9959 %
Double Excitation Contribution : 89.0041 %
||T1||/||T2|| : 0.3515
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 | | 0.156455 |
| 1 3 | 3 1 | 10 | | 0.259311 |
| 1 3 | 6 1 | 13 | | 0.099731 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.218502 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.869894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.066320
Printed all double excitations greater than 0.188684
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= 0.624467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264650 7.201484
2 0.624571 16.995433
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= 0.624571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264650 7.201481
2 0.624571 16.995433
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.627787715666784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8827 %
Double Excitation Contribution : 6.1173 %
||T1||/||T2|| : 3.9175
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 | | 0.956883 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.071847 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.156212 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.050772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.193786
Printed all double excitations greater than 0.049466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7167 %
Double Excitation Contribution : 6.2833 %
||T1||/||T2|| : 3.8620
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 | | 0.954779 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.134033 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.076140 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.060436 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.059542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.193615
Printed all double excitations greater than 0.050133
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.264650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265083 7.213283
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265083 7.213272
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.987275537590961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0034 %
Double Excitation Contribution : 5.9966 %
||T1||/||T2|| : 3.9593
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 | | 0.957569 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.071375 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.153478 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.050254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.193911
Printed all double excitations greater than 0.048976
*******************************************************************************
--------------------------
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= 0.761765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2430041845 6.6124802281
2 0.6037811423 16.4297206414
3 0.7077301334 19.2583165759
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.009354228681673
@@ 3 2 -459.648577270859619
@@ 3 3 -459.544628279782273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6309 %
Double Excitation Contribution (+/-): 0.1612 % / 1.2079 %
||T1||/||T2|| : 8.4877
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 | | 0.974615 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.067178 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.024632 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.027856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198626
Printed all double excitations greater than 0.023402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3207 %
Double Excitation Contribution (+/-): 0.3191 % / 1.3602 %
||T1||/||T2|| : 7.6518
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 | | 0.971594 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.040809 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.065983 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.036356 |
| 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | -0.028345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198314
Printed all double excitations greater than 0.025917
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.9116 %
Double Excitation Contribution (+/-): 1.7738 % / 75.3146 %
||T1||/||T2|| : 0.5452
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 | | 0.218381 |
| 1 3 | 3 1 | 10 | | 0.354118 |
| 1 3 | 6 1 | 13 | | 0.195956 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.196027 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.803698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.095732
Printed all double excitations greater than 0.175600
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= 0.707730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243061 6.614017
2 0.603812 16.430550
3 0.709041 19.293975
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= 0.709041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243060 6.614008
2 0.603813 16.430595
3 0.709013 19.293236
Converged root to diff. 0.000027 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.543345000634645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6358 %
Double Excitation Contribution (+/-): 0.1608 % / 1.2034 %
||T1||/||T2|| : 8.5030
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 | | 0.974654 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.066930 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.024589 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.027826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198631
Printed all double excitations greater than 0.023360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3287 %
Double Excitation Contribution (+/-): 0.3170 % / 1.3543 %
||T1||/||T2|| : 7.6703
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 | | 0.971638 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.040600 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.065791 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.036287 |
| 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | -0.028317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198322
Printed all double excitations greater than 0.025856
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.1979 %
Double Excitation Contribution (+/-): 1.7704 % / 75.0317 %
||T1||/||T2|| : 0.5496
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 | | 0.217691 |
| 1 3 | 3 1 | 10 | | 0.357886 |
| 1 3 | 6 1 | 13 | | 0.196363 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.195967 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.801822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.096328
Printed all double excitations greater than 0.175274
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= 0.603813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243165 6.616864
2 0.603870 16.432139
Converged root to diff. -0.000057 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.648488386145914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6446 %
Double Excitation Contribution (+/-): 0.1602 % / 1.1952 %
||T1||/||T2|| : 8.5310
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 | | 0.974723 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.066500 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.024514 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.027749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198640
Printed all double excitations greater than 0.023284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3431 %
Double Excitation Contribution (+/-): 0.3130 % / 1.3439 %
||T1||/||T2|| : 7.7041
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 | | 0.971711 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.040192 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.065422 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.036159 |
| 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | -0.028266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198336
Printed all double excitations greater than 0.025744
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243499 6.625954
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243499 6.625953
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 -460.008859096177559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6700 %
Double Excitation Contribution (+/-): 0.1583 % / 1.1717 %
||T1||/||T2|| : 8.6132
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 | | 0.974922 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.065238 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.024268 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.027556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023065
*******************************************************************************
--------------------------
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= 0.851166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6959857690 18.9387361654
2 0.8441293388 22.9699277606
3 0.8477577723 23.0686624586
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.556372644125645
@@ 4 2 -459.408229074359724
@@ 4 3 -459.404600640860565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6261 %
Double Excitation Contribution : 99.3739 %
||T1||/||T2|| : 0.0794
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 | | -0.043732 |
| 2 3 | 2 1 | 7 | | -0.034727 |
| 3 2 | 1 1 | 3 | | -0.043732 |
| 3 2 | 2 1 | 4 | | -0.034727 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.937766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.015825
Printed all double excitations greater than 0.199373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7091 %
Double Excitation Contribution : 3.2909 %
||T1||/||T2|| : 5.4209
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 | | 0.695157 |
| 3 2 | 1 1 | 3 | | -0.695157 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.038630 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.038630 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.038630 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.038630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196682
Printed all double excitations greater than 0.036282
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6641 %
Double Excitation Contribution : 3.3359 %
||T1||/||T2|| : 5.3830
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 | | 0.694480 |
| 3 2 | 1 1 | 3 | | 0.694480 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.037061 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.037061 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.061156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196636
Printed all double excitations greater than 0.036529
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= 0.847758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.696140 18.942921
2 0.844132 22.970006
3 0.847762 23.068774
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.404596546779032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6272 %
Double Excitation Contribution : 99.3728 %
||T1||/||T2|| : 0.0794
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 | | -0.043801 |
| 2 3 | 2 1 | 7 | | -0.034724 |
| 3 2 | 1 1 | 3 | | -0.043801 |
| 3 2 | 2 1 | 4 | | -0.034724 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.937760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.015840
Printed all double excitations greater than 0.199372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7091 %
Double Excitation Contribution : 3.2909 %
||T1||/||T2|| : 5.4209
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 | | 0.695157 |
| 3 2 | 1 1 | 3 | | -0.695157 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.038630 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.038630 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.038630 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.038630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196682
Printed all double excitations greater than 0.036282
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6634 %
Double Excitation Contribution : 3.3366 %
||T1||/||T2|| : 5.3824
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 | | 0.694477 |
| 3 2 | 1 1 | 3 | | 0.694477 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.037061 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.037061 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.061217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196635
Printed all double excitations greater than 0.036533
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= 0.844132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.696302 18.947340
2 0.844135 22.970088
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 -459.408223179224876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6279 %
Double Excitation Contribution : 99.3721 %
||T1||/||T2|| : 0.0795
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 | | -0.043821 |
| 2 3 | 2 1 | 7 | | -0.034746 |
| 3 2 | 1 1 | 3 | | -0.043821 |
| 3 2 | 2 1 | 4 | | -0.034746 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.937688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.015848
Printed all double excitations greater than 0.199371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7091 %
Double Excitation Contribution : 3.2909 %
||T1||/||T2|| : 5.4209
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 | | 0.695157 |
| 3 2 | 1 1 | 3 | | -0.695157 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.038630 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.038630 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.038630 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.038630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196682
Printed all double excitations greater than 0.036282
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.696302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.702446 19.114516
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.702446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.702208 19.108039
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.702208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.702217 19.108291
Converged root to diff. -0.000009 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.550141617720271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6894 %
Double Excitation Contribution : 99.3106 %
||T1||/||T2|| : 0.0833
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 | | -0.046584 |
| 2 3 | 2 1 | 7 | | -0.035560 |
| 3 2 | 1 1 | 3 | | -0.046584 |
| 3 2 | 2 1 | 4 | | -0.035560 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.935789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.016606
Printed all double excitations greater than 0.199309
*******************************************************************************
--------------------------
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= 0.849608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6398710854 17.4117779488
2 0.8084960725 22.0002972606
3 0.8469225950 23.0459361274
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.612487327776478
@@ 4 2 -459.443862340661326
@@ 4 3 -459.405435818191734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2722 %
Double Excitation Contribution (+/-): 0.3359 % / 98.3918 %
||T1||/||T2|| : 0.1135
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 | | 0.060516 |
| 2 3 | 2 1 | 7 | | 0.051705 |
| 3 2 | 1 1 | 3 | | -0.060516 |
| 3 2 | 2 1 | 4 | | -0.051705 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.934445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.022558
Printed all double excitations greater than 0.198724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2674 %
Double Excitation Contribution (+/-): 0.1026 % / 0.6300 %
||T1||/||T2|| : 11.6407
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 | | 0.703139 |
| 3 2 | 1 1 | 3 | | 0.703139 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.018503 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.018503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199266
Printed all double excitations greater than 0.017118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9510 %
Double Excitation Contribution (+/-): 0.2119 % / 0.8371 %
||T1||/||T2|| : 9.7122
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 | | -0.702820 |
| 3 2 | 1 1 | 3 | | 0.702820 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.022051 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.029090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.198948
Printed all double excitations greater than 0.020484
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= 0.846923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.639996 17.415180
2 0.808498 22.000347
3 0.846925 23.045992
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 -459.405433771796538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2737 %
Double Excitation Contribution (+/-): 0.3359 % / 98.3904 %
||T1||/||T2|| : 0.1136
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 | | 0.060579 |
| 2 3 | 2 1 | 7 | | 0.051702 |
| 3 2 | 1 1 | 3 | | -0.060579 |
| 3 2 | 2 1 | 4 | | -0.051702 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.934437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.022572
Printed all double excitations greater than 0.198722
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2674 %
Double Excitation Contribution (+/-): 0.1026 % / 0.6300 %
||T1||/||T2|| : 11.6407
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 | | 0.703139 |
| 3 2 | 1 1 | 3 | | 0.703139 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.018503 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.018503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199266
Printed all double excitations greater than 0.017118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9509 %
Double Excitation Contribution (+/-): 0.2119 % / 0.8372 %
||T1||/||T2|| : 9.7119
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 | | -0.702820 |
| 3 2 | 1 1 | 3 | | 0.702820 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.022066 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.029091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.198948
Printed all double excitations greater than 0.020485
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= 0.808498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.641756 17.463067
2 0.808523 22.001043
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 -459.443834918079517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3028 %
Double Excitation Contribution (+/-): 0.3381 % / 98.3591 %
||T1||/||T2|| : 0.1149
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 | | 0.061495 |
| 2 3 | 2 1 | 7 | | 0.052026 |
| 3 2 | 1 1 | 3 | | -0.061495 |
| 3 2 | 2 1 | 4 | | -0.052026 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.933779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.022828
Printed all double excitations greater than 0.198693
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2674 %
Double Excitation Contribution (+/-): 0.1026 % / 0.6300 %
||T1||/||T2|| : 11.6407
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 | | 0.703139 |
| 3 2 | 1 1 | 3 | | 0.703139 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.018503 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.018503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199266
Printed all double excitations greater than 0.017118
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.641756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.648642 17.650449
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.648642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.648382 17.643371
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.648382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.648392 17.643638
Converged root to diff. -0.000010 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.603966630360162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4247 %
Double Excitation Contribution (+/-): 0.3456 % / 98.2298 %
||T1||/||T2|| : 0.1202
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 | | 0.065333 |
| 2 3 | 2 1 | 7 | | 0.053179 |
| 3 2 | 1 1 | 3 | | -0.065333 |
| 3 2 | 2 1 | 4 | | -0.053179 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.931403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.023872
Printed all double excitations greater than 0.198570
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0843991891
Total MP2 energy: -460.2330612759
Total CC2 energy: -460.2335349435
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4610371 | 12.54546 | 101185.949 | 97.65 |
| ^1A1 | 2 | 0.8049525 | 21.90387 | 176666.644 | 97.15 |
| ^1A1 | 3 | 0.8150663 | 22.17908 | 178886.373 | 92.05 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3325563 | 9.04932 | 72987.678 | 99.56 |
| ^3A1 | 2 | 0.6962950 | 18.94715 | 152819.088 | 99.51 |
| ^3A1 | 3 | 0.7299742 | 19.86361 | 160210.816 | 99.29 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2734692 | 7.44148 | 60019.559 | 97.14 |
| ^1B1 | 2 | 0.6344469 | 17.26418 | 139245.002 | 96.70 |
| ^1B1 | 3 | 0.8226800 | 22.38626 | 180557.382 | 97.86 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2484779 | 6.76143 | 54534.605 | 99.25 |
| ^3B1 | 2 | 0.6109135 | 16.62380 | 134080.015 | 99.02 |
| ^3B1 | 3 | 0.7917022 | 21.54331 | 173758.557 | 99.43 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2734692 | 7.44148 | 60019.559 | 97.14 |
| ^1B2 | 2 | 0.6344469 | 17.26418 | 139245.002 | 96.70 |
| ^1B2 | 3 | 0.8226800 | 22.38626 | 180557.382 | 97.86 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2484779 | 6.76143 | 54534.605 | 99.25 |
| ^3B2 | 2 | 0.6109135 | 16.62380 | 134080.015 | 99.02 |
| ^3B2 | 3 | 0.7917022 | 21.54331 | 173758.557 | 99.43 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8541733 | 23.24324 | 187469.362 | 98.52 |
| ^1A2 | 2 | 0.8552396 | 23.27225 | 187703.404 | 98.49 |
| ^1A2 | 3 | 0.9318039 | 25.35567 | 204507.308 | 98.40 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8156611 | 22.19527 | 179016.917 | 99.63 |
| ^3A2 | 2 | 0.8572104 | 23.32588 | 188135.931 | 99.56 |
| ^3A2 | 3 | 0.8940550 | 24.32847 | 196222.381 | 99.62 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7724978333
2 ^1A1 -459.4285824799
3 ^1A1 -459.4184686503
1 ^3A1 -459.9009786084
2 ^3A1 -459.5372399394
3 ^3A1 -459.5035607462
1 ^1B1 -459.9600657080
2 ^1B1 -459.5990880267
3 ^1B1 -459.4108549725
1 ^3B1 -459.9850569966
2 ^3B1 -459.6226214388
3 ^3B1 -459.4418326952
1 ^1B2 -459.9600657080
2 ^1B2 -459.5990880267
3 ^1B2 -459.4108549725
1 ^3B2 -459.9850569966
2 ^3B2 -459.6226214388
3 ^3B2 -459.4418326952
1 ^1A2 -459.3793616730
2 ^1A2 -459.3782953009
3 ^1A2 -459.3017310768
1 ^3A2 -459.4178738475
2 ^3A2 -459.3763245611
3 ^3A2 -459.3394799839
Total SCF energy: -460.0843991891
Total RSTAR energy: -460.2335349435
Total CCSD energy: -460.2498136670
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4576984 | 12.45461 | 100453.195 | 96.11 |
| ^1A1 | 2 | 0.7270851 | 19.78499 | 159576.723 | 66.95 |
| ^1A1 | 3 | 0.7981314 | 21.71826 | 175169.599 | 95.04 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3318301 | 9.02956 | 72828.292 | 99.36 |
| ^3A1 | 2 | 0.6925577 | 18.84545 | 151998.850 | 99.04 |
| ^3A1 | 3 | 0.7097416 | 19.31305 | 155770.279 | 97.62 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2678177 | 7.28769 | 58779.186 | 94.79 |
| ^1B1 | 2 | 0.6271956 | 17.06686 | 137653.518 | 94.60 |
| ^1B1 | 3 | 0.8042891 | 21.88582 | 176521.043 | 63.87 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2454424 | 6.67883 | 53868.377 | 98.83 |
| ^3B1 | 2 | 0.6059351 | 16.48833 | 132987.388 | 98.62 |
| ^3B1 | 3 | 0.7617654 | 20.72869 | 167188.169 | 60.16 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2678177 | 7.28769 | 58779.186 | 94.79 |
| ^1B2 | 2 | 0.6271956 | 17.06686 | 137653.518 | 94.60 |
| ^1B2 | 3 | 0.8042891 | 21.88582 | 176521.043 | 63.87 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2454424 | 6.67883 | 53868.377 | 98.83 |
| ^3B2 | 2 | 0.6059351 | 16.48833 | 132987.388 | 98.62 |
| ^3B2 | 3 | 0.7617654 | 20.72869 | 167188.169 | 60.16 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7880261 | 21.44328 | 172951.739 | 3.93 |
| ^1A2 | 2 | 0.8464412 | 23.03284 | 185772.365 | 96.91 |
| ^1A2 | 3 | 0.8511661 | 23.16141 | 186809.361 | 95.34 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.7337177 | 19.96547 | 161032.415 | 5.18 |
| ^3A2 | 2 | 0.8109274 | 22.06646 | 177977.983 | 99.32 |
| ^3A2 | 3 | 0.8496077 | 23.11900 | 186467.339 | 98.98 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7921152307
2 ^1A1 -459.5227286109
3 ^1A1 -459.4516822383
1 ^3A1 -459.9179835485
2 ^3A1 -459.5572559421
3 ^3A1 -459.5400720453
1 ^1B1 -459.9819959880
2 ^1B1 -459.6226180850
3 ^1B1 -459.4455246092
1 ^3B1 -460.0043712809
2 ^3B1 -459.6438785389
3 ^3B1 -459.4880483096
1 ^1B2 -459.9819959880
2 ^1B2 -459.6226180850
3 ^1B2 -459.4455246092
1 ^3B2 -460.0043712809
2 ^3B2 -459.6438785389
3 ^3B2 -459.4880483096
1 ^1A2 -459.4617875533
2 ^1A2 -459.4033724847
3 ^1A2 -459.3986475838
1 ^3A2 -459.5160959904
2 ^3A2 -459.4388862999
3 ^3A2 -459.4002059477
Total SCF energy: -460.0843991891
Total RSTAR energy: -460.2498136670
Total CC3 energy: -460.2523584131
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4553207 | 12.38991 | 99931.341 | 95.65 |
| ^1A1 | 2 | 0.6938783 | 18.88139 | 152288.677 | 46.28 |
| ^1A1 | 3 | 0.7943035 | 21.61410 | 174329.457 | 91.78 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3315549 | 9.02207 | 72767.883 | 99.32 |
| ^3A1 | 2 | 0.6905797 | 18.79163 | 151564.718 | 98.83 |
| ^3A1 | 3 | 0.7073321 | 19.24748 | 155241.442 | 97.17 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2650829 | 7.21327 | 58178.966 | 94.00 |
| ^1B1 | 2 | 0.6245707 | 16.99543 | 137077.422 | 93.72 |
| ^1B1 | 3 | 0.7606895 | 20.69941 | 166952.047 | 11.00 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2434993 | 6.62595 | 53441.922 | 98.67 |
| ^3B1 | 2 | 0.6038700 | 16.43214 | 132534.150 | 98.34 |
| ^3B1 | 3 | 0.7090134 | 19.29324 | 155610.456 | 23.20 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2650829 | 7.21327 | 58178.966 | 94.00 |
| ^1B2 | 2 | 0.6245707 | 16.99543 | 137077.422 | 93.72 |
| ^1B2 | 3 | 0.7606895 | 20.69941 | 166952.047 | 11.00 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2434993 | 6.62595 | 53441.922 | 98.67 |
| ^3B2 | 2 | 0.6038700 | 16.43214 | 132534.150 | 98.34 |
| ^3B2 | 3 | 0.7090134 | 19.29324 | 155610.456 | 23.20 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7022168 | 19.10829 | 154118.771 | 0.69 |
| ^1A2 | 2 | 0.8441352 | 22.97009 | 185266.268 | 96.71 |
| ^1A2 | 3 | 0.8477619 | 23.06877 | 186062.221 | 96.66 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6483918 | 17.64364 | 142305.546 | 1.42 |
| ^3A2 | 2 | 0.8085235 | 22.00104 | 177450.394 | 99.27 |
| ^3A2 | 3 | 0.8469246 | 23.04599 | 185878.472 | 98.95 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7970377180
2 ^1A1 -459.5584801412
3 ^1A1 -459.4580549563
1 ^3A1 -459.9208035408
2 ^3A1 -459.5617787391
3 ^3A1 -459.5450263538
1 ^1B1 -459.9872755376
2 ^1B1 -459.6277877157
3 ^1B1 -459.4916689105
1 ^3B1 -460.0088590962
2 ^3B1 -459.6484883861
3 ^3B1 -459.5433450006
1 ^1B2 -459.9872755376
2 ^1B2 -459.6277877157
3 ^1B2 -459.4916689105
1 ^3B2 -460.0088590962
2 ^3B2 -459.6484883861
3 ^3B2 -459.5433450006
1 ^1A2 -459.5501416177
2 ^1A2 -459.4082231792
3 ^1A2 -459.4045965468
1 ^3A2 -459.6039666304
2 ^3A2 -459.4438349181
3 ^3A2 -459.4054337718
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 171.496 70.726
Date and time (Linux) : Thu Jan 16 08:11:06 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 minutes 52 seconds
Total wall time used in DALTON: 1 minute 11 seconds
Date and time (Linux) : Thu Jan 16 08:11:06 2020
Host name : nazare094.cluster
Reference in New Issue Copy Permalink