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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 16 08:08:56 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 2.400
*******************************************************************
*********** 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 0.06723189 Isotope 1
1 : 0.00000000 0.00000000 -2.33276811 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 -2.3327681116
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0672318884
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 : 1.270025 0.000000
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.270025
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.580048 0.000000 1.000000 0.000000
IC 1.580048 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 319850.47 MHz ( 10.669063 cm-1)
@ Nuclear repulsion energy : 7.083333333333 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 -1.18982601 -3.02423587 -10.08776500
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
-104.884348 -10.688110 -8.072904 -2.491484 -0.694605
-0.282172 -0.222224 -0.121294 -0.019006
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 16 08:08:56 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 -460.005503427 1.13D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003359
@ MULPOP H 0.08; Cl -0.08;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.083637720 2.34D-01 -7.81D-02 5 2 2 0
Virial theorem: -V/T = 1.999634
@ MULPOP H 0.11; Cl -0.11;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.089128724 6.48D-02 -5.49D-03 5 2 2 0
Virial theorem: -V/T = 2.000295
@ MULPOP H 0.13; Cl -0.13;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.089655810 1.56D-02 -5.27D-04 5 2 2 0
Virial theorem: -V/T = 2.000107
@ MULPOP H 0.16; Cl -0.16;
-----------------------------------------------------------------------------
@ 5 -460.089699876 2.48D-03 -4.41D-05 5 2 2 0
Virial theorem: -V/T = 2.000127
@ MULPOP H 0.17; Cl -0.17;
-----------------------------------------------------------------------------
@ 6 -460.089700777 6.33D-04 -9.01D-07 5 2 2 0
Virial theorem: -V/T = 2.000127
@ MULPOP H 0.17; Cl -0.17;
-----------------------------------------------------------------------------
@ 7 -460.089700819 9.56D-05 -4.19D-08 5 2 2 0
Virial theorem: -V/T = 2.000129
@ MULPOP H 0.17; Cl -0.17;
-----------------------------------------------------------------------------
@ 8 -460.089700820 1.22D-05 -1.32D-09 5 2 2 0
Virial theorem: -V/T = 2.000129
@ MULPOP H 0.17; Cl -0.17;
-----------------------------------------------------------------------------
@ 9 -460.089700820 9.59D-07 -1.83D-11 5 2 2 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -460.089700820005 9.59D-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 -104.84676791 -10.56943174 -8.03831524 -1.11457801 -0.62185171
0.14930507 0.49317403 0.72240118 0.89973826 0.98091707
1.34072912 2.43145555 3.23294474
2 B1 -8.03449892 -0.47174825 0.75073134 0.87893567 1.71022139
3 B2 -8.03449892 -0.47174825 0.75073134 0.87893567 1.71022139
4 A2 0.98091707
E(LUMO) : 0.14930507 au (symmetry 1)
- E(HOMO) : -0.47174825 au (symmetry 2)
------------------------------------------
gap : 0.62105332 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.024 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.089700820005
@ Nuclear repulsion: 7.083333333333
@ Electronic energy: -467.173034153338
@ Final gradient norm: 0.000000958876
Date and time (Linux) : Thu Jan 16 08:08:56 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 -0.0004 0.0013 -0.3170 0.6360 -0.3227 1.7185
2 H :s 0.0001 0.0011 -0.0012 0.1412 -0.2116 -1.4020 -1.7099
3 H :pz -0.0000 -0.0004 0.0004 -0.0303 0.0320 -0.0023 -0.0504
4 Cl :s -1.0000 -0.0000 -0.0000 0.0001 0.0026 -0.0179 0.0131
5 Cl :s -0.0001 1.0015 -0.0050 0.0050 0.0101 -0.1033 0.0766
6 Cl :s -0.0008 0.0093 0.0029 -0.9200 -0.2804 0.1142 0.0858
7 Cl :s -0.0002 0.0006 -0.0007 0.0316 -0.1477 0.9765 -0.1098
8 Cl :pz 0.0000 -0.0056 -1.0000 -0.0074 0.0107 0.0072 -0.0287
9 Cl :pz -0.0001 -0.0016 0.0000 0.0954 -0.7614 -0.4213 -0.0018
10 Cl :pz 0.0001 0.0015 0.0010 -0.0361 0.0930 -0.6526 0.4291
11 Cl :dxx 0.0003 -0.0028 -0.0005 0.0026 -0.0117 -0.0071 -0.0852
12 Cl :dyy 0.0003 -0.0028 -0.0005 0.0026 -0.0117 -0.0071 -0.0852
13 Cl :dzz 0.0003 -0.0024 -0.0003 -0.0095 0.0374 -0.0437 0.2464
Orbital 8 9 10 11 12 13
1 H :s 0.0820 0.4318 -0.0000 1.5617 1.6466 -0.5052
2 H :s -0.1788 -1.7345 0.0000 -0.7779 -0.2106 0.6915
3 H :pz -0.1403 -0.2134 -0.0000 -0.2602 1.5353 -0.2791
4 Cl :s 0.1045 -0.1769 0.0000 0.0645 0.0242 0.0065
5 Cl :s 0.6673 -1.1556 0.0000 0.4137 0.1213 -0.5901
6 Cl :s 1.6052 -2.6713 0.0000 0.8525 -0.0646 -3.6130
7 Cl :s -2.2919 4.5119 -0.0000 -1.5188 -1.1387 -0.4936
8 Cl :pz 0.1346 0.1188 -0.0000 -0.0708 0.1865 -0.0590
9 Cl :pz 1.3508 1.0922 -0.0000 -0.4351 1.3734 -0.4141
10 Cl :pz -1.5947 -1.8381 0.0000 0.9317 -0.1494 0.4173
11 Cl :dxx 0.1242 -0.1669 -0.5000 0.3420 0.2800 1.0445
12 Cl :dyy 0.1242 -0.1669 0.5000 0.3420 0.2800 1.0445
13 Cl :dzz 0.2159 -0.2040 0.0000 -0.4375 -0.5558 1.1710
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px 0.0001 0.0238 -0.0229 -0.3222 1.0363
2 Cl :px 0.9999 -0.0011 -0.1919 0.0047 0.0057
3 Cl :px -0.0025 0.9688 -1.8129 0.0965 -0.0443
4 Cl :px 0.0007 0.0292 2.0709 0.0027 -0.2222
5 Cl :dxz -0.0002 -0.0161 0.0241 0.8562 0.6120
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py 0.0001 0.0238 -0.0229 -0.3222 1.0363
2 Cl :py 0.9999 -0.0011 -0.1919 0.0047 0.0057
3 Cl :py -0.0025 0.9688 -1.8129 0.0965 -0.0443
4 Cl :py 0.0007 0.0292 2.0709 0.0027 -0.2222
5 Cl :dyz -0.0002 -0.0161 0.0241 0.8562 0.6120
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 08:08:56 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 -104.8468
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5694
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0383
Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0345
Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0345
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 : -460.2372544444523328
Iter. 1: Coupled cluster CC2 energy : -460.2372493188973408
Iter. 2: Coupled cluster CC2 energy : -460.2376265568960321
Iter. 3: Coupled cluster CC2 energy : -460.2376511025865966
Iter. 4: Coupled cluster CC2 energy : -460.2376504982461256
Iter. 5: Coupled cluster CC2 energy : -460.2376503167478177
Iter. 6: Coupled cluster CC2 energy : -460.2376503583461158
Iter. 7: Coupled cluster CC2 energy : -460.2376503597331521
CC2 energy converged to within 0.10D-07 is -460.237650359733
Final 2-norm of the CC vector function: 1.19004166D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0897008200
Total MP2 energy: -460.2372544445
Total CC2 energy: -460.2376503597
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 551
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4953875997 13.4801823079
2 0.8053126203 21.9136711194
3 0.8570101075 23.3204313076
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.742262760047822
@@ 1 2 -459.432337739458490
@@ 1 3 -459.380640252210355
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6016 %
Double Excitation Contribution : 2.3984 %
||T1||/||T2|| : 6.3792
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 | | 0.977702 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.044841 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.053622 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.048657 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.039443 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.032792 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.039443 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.032792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197587
Printed all double excitations greater than 0.030974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6161 %
Double Excitation Contribution : 2.3839 %
||T1||/||T2|| : 6.3990
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 | | 0.927630 |
| 2 2 | 2 1 | 18 | | 0.229029 |
| 3 3 | 2 1 | 21 | | 0.229034 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.044410 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.044388 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.033841 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.039824 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.039824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197602
Printed all double excitations greater than 0.030880
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6815 %
Double Excitation Contribution : 1.3185 %
||T1||/||T2|| : 8.6511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 17 | | -0.702065 |
| 3 3 | 1 1 | 20 | | 0.702221 |
+-----------------------------------------------------------------------------+
| 4 2 3 1 | 1 1 1 1 | 15 1 | 359 | 0.029448 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | 395 | -0.029460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198677
Printed all double excitations greater than 0.022965
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3908838548 10.6364907535
2 0.6966939974 18.9580080414
3 0.7475169741 20.3409715860
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.846766504967604
@@ 1 2 -459.540956362283225
@@ 1 3 -459.490133385623892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5085 %
Double Excitation Contribution (+/-): 0.1320 % / 0.3595 %
||T1||/||T2|| : 14.2294
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 | | 0.958017 |
| 1 1 | 2 2 | 10 | | -0.224282 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.016944 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.020722 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.017739 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.017739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199508
Printed all double excitations greater than 0.014021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5014 %
Double Excitation Contribution (+/-): 0.1250 % / 0.3736 %
||T1||/||T2|| : 14.1265
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 | | 0.218156 |
| 1 1 | 2 2 | 10 | | 0.950773 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (+) 46 | -0.014664 |
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.018079 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.017037 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.014381 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.017643 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.017643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.199501
Printed all double excitations greater than 0.014122
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6364 %
Double Excitation Contribution (+/-): 0.0745 % / 0.2891 %
||T1||/||T2|| : 16.5537
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 | | 0.455455 |
| 2 2 | 1 1 | 17 | | 0.589111 |
| 3 3 | 1 1 | 20 | | 0.589091 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.015961 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.013433 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.013432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.199636
Printed all double excitations greater than 0.012060
*******************************************************************************
--------------------------
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 0.3102620195 8.4426590171
2 0.6235282505 16.9670667907
3 0.8251685169 22.4539775520
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.927388340281254
@@ 2 2 -459.614122109211110
@@ 2 3 -459.412481842809029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4333 %
Double Excitation Contribution : 2.5667 %
||T1||/||T2|| : 6.1612
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 | | 0.975187 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.069067 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.036131 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.043087 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.035049 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.040618 |
| 1 1 2 1 | 5 7 1 2 | 11 15 | 221 | 0.033396 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.033396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197417
Printed all double excitations greater than 0.032042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3011 %
Double Excitation Contribution : 2.6989 %
||T1||/||T2|| : 6.0043
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 | | 0.972972 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.036586 |
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.045534 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.045471 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.056612 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.038784 |
| 1 1 2 1 | 3 4 1 2 | 9 12 | 174 | -0.033167 |
| 1 1 2 1 | 6 7 1 2 | 12 15 | 222 | 0.033018 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.033018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.197283
Printed all double excitations greater than 0.032857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8776 %
Double Excitation Contribution : 2.1224 %
||T1||/||T2|| : 6.7908
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 | | 0.984417 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.032313 |
| 2 1 1 1 | 2 6 1 2 | 2 14 | 197 | -0.030541 |
| 1 1 2 1 | 6 4 1 2 | 12 12 | 177 | -0.029197 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.033592 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | -0.035139 |
| 1 1 2 1 | 7 7 1 2 | 13 15 | 223 | 0.032606 |
| 1 3 2 3 | 5 2 1 1 | 11 21 | 311 | -0.032606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197866
Printed all double excitations greater than 0.029137
*******************************************************************************
--------------------------
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 0.2851938911 7.7605205462
2 0.5946824687 16.1821331389
3 0.7955921896 21.6491647455
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.952456468592800
@@ 2 2 -459.642967891028320
@@ 2 3 -459.442058170137500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3008 %
Double Excitation Contribution (+/-): 0.1713 % / 0.5279 %
||T1||/||T2|| : 11.9174
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 | | 0.975273 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.030456 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.017215 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.017242 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.023547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.199300
Printed all double excitations greater than 0.016723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2174 %
Double Excitation Contribution (+/-): 0.2127 % / 0.5699 %
||T1||/||T2|| : 11.2595
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 | | 0.974480 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.019953 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.018138 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.027595 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.026203 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.021260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.199216
Printed all double excitations greater than 0.017693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4424 %
Double Excitation Contribution (+/-): 0.1350 % / 0.4226 %
||T1||/||T2|| : 13.3546
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 | | 0.978972 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.016389 |
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.015635 |
| 1 1 2 1 | 7 7 1 2 | 13 15 | (-) 223 | 0.015595 |
| 1 3 2 3 | 5 2 1 1 | 11 21 | (-) 311 | -0.015595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199442
Printed all double excitations greater than 0.014934
*******************************************************************************
--------------------------
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 0.3102620195 8.4426590171
2 0.6235282505 16.9670667907
3 0.8251685169 22.4539775520
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.927388340281254
@@ 3 2 -459.614122109211110
@@ 3 3 -459.412481842809029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4333 %
Double Excitation Contribution : 2.5667 %
||T1||/||T2|| : 6.1612
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 | | 0.975187 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.043087 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.036131 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.033396 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.069067 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.035049 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.040618 |
| 3 2 1 2 | 3 1 1 1 | 3 17 | 243 | -0.033396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197417
Printed all double excitations greater than 0.032042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3011 %
Double Excitation Contribution : 2.6989 %
||T1||/||T2|| : 6.0043
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 | | 0.972972 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.056612 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.038784 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.045471 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.033018 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.036586 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.045534 |
| 1 1 3 1 | 6 5 1 2 | 13 13 | 193 | -0.033167 |
| 3 2 1 2 | 1 1 2 1 | 4 17 | 244 | -0.033018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.197283
Printed all double excitations greater than 0.032857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8776 %
Double Excitation Contribution : 2.1224 %
||T1||/||T2|| : 6.7908
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 | | 0.984417 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 4 14 | 199 | -0.029197 |
| 3 1 1 1 | 3 7 2 2 | 6 15 | 216 | -0.030541 |
| 1 1 3 1 | 8 1 1 2 | 15 9 | 135 | -0.032606 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.032313 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.033592 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | -0.035139 |
| 3 2 1 2 | 2 1 2 1 | 5 17 | 245 | -0.032606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197866
Printed all double excitations greater than 0.029137
*******************************************************************************
--------------------------
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 0.2851938911 7.7605205462
2 0.5946824687 16.1821331389
3 0.7955921896 21.6491647455
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.952456468592800
@@ 3 2 -459.642967891028320
@@ 3 3 -459.442058170137500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3008 %
Double Excitation Contribution (+/-): 0.1713 % / 0.5279 %
||T1||/||T2|| : 11.9174
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 | | 0.975273 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.017242 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.030456 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.023547 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.017215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.199300
Printed all double excitations greater than 0.016723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2174 %
Double Excitation Contribution (+/-): 0.2127 % / 0.5699 %
||T1||/||T2|| : 11.2595
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 | | 0.974480 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.027595 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.026203 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.021260 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.018138 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.019953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.199216
Printed all double excitations greater than 0.017693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4424 %
Double Excitation Contribution (+/-): 0.1350 % / 0.4226 %
||T1||/||T2|| : 13.3546
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 | | 0.978972 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 1 1 2 | 15 9 | (-) 135 | -0.015595 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.016389 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.015635 |
| 3 2 1 2 | 2 1 2 1 | 5 17 | (-) 245 | -0.015595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199442
Printed all double excitations greater than 0.014934
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.120
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8560557866 23.2944629154
2 0.8570104312 23.3204401161
3 0.9232343047 25.1224833808
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.381594573094503
@@ 4 2 -459.380639928505559
@@ 4 3 -459.314416055041988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5329 %
Double Excitation Contribution : 1.4671 %
||T1||/||T2|| : 8.1952
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 | | 0.701613 |
| 3 2 | 1 1 | 3 | | -0.701613 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.029429 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.029429 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.029429 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.029429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198527
Printed all double excitations greater than 0.024225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5168 %
Double Excitation Contribution : 1.4832 %
||T1||/||T2|| : 8.1501
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 | | 0.701557 |
| 3 2 | 1 1 | 3 | | 0.701557 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.029427 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.029427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198511
Printed all double excitations greater than 0.024357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4931 %
Double Excitation Contribution : 1.5069 %
||T1||/||T2|| : 8.0846
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 | | 0.701189 |
| 3 2 | 2 1 | 4 | | -0.701189 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | -0.031086 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.031086 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.031086 |
| 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | -0.031086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198487
Printed all double excitations greater than 0.024551
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.521
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8175126432 22.2456506312
2 0.8590330346 23.3754779536
3 0.8857144722 24.1015168035
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.420137716512329
@@ 4 2 -459.378617325130051
@@ 4 3 -459.351935887529180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6271 %
Double Excitation Contribution (+/-): 0.0904 % / 0.2824 %
||T1||/||T2|| : 16.3463
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 | | 0.704114 |
| 3 2 | 1 1 | 3 | | 0.704114 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.013725 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.013725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199627
Printed all double excitations greater than 0.012212
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5650 %
Double Excitation Contribution (+/-): 0.0854 % / 0.3496 %
||T1||/||T2|| : 15.1289
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 | | -0.705243 |
| 3 2 | 1 1 | 3 | | 0.705243 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.010033 |
| 3 2 1 1 | 1 1 2 1 | 4 1 | (-) 4 | 0.003404 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.010171 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | -0.004624 |
| 3 2 1 1 | 1 1 1 2 | 1 4 | (-) 46 | 0.003404 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.005551 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.004624 |
| 3 2 1 1 | 1 1 2 2 | 4 4 | (-) 49 | 0.003130 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | -0.003526 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | -0.005551 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | -0.010171 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.003526 |
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | 0.006579 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | -0.005278 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | -0.007894 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.008738 |
| 1 2 3 1 | 5 1 1 1 | 12 1 | (-) 12 | 0.005407 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.006004 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.008738 |
| 1 2 3 1 | 4 1 1 2 | 11 4 | (-) 56 | -0.003315 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | 0.003131 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.003315 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.006200 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.005646 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.003014 |
| 1 2 3 1 | 8 2 1 2 | 15 5 | (-) 75 | 0.003014 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.006004 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.008738 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.003315 |
| 3 1 1 2 | 2 1 2 1 | 5 7 | (-) 95 | 0.003014 |
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.006579 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.005278 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.007894 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.006200 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.005646 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.008738 |
| 3 1 1 2 | 1 6 2 1 | 4 12 | (-) 169 | 0.003315 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.003014 |
| 3 1 1 2 | 1 7 1 1 | 1 13 | (-) 181 | 0.005407 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003131 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | 0.003453 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.009616 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.008218 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.006442 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (+) 142 | -0.003258 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.006961 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.003434 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | 0.003453 |
| 4 1 2 2 | 1 7 1 1 | 7 13 | (-) 187 | 0.003407 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.005458 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | -0.005601 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.006202 |
| 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | -0.011345 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.006442 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.003434 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.003453 |
| 1 1 3 2 | 5 2 1 1 | 12 8 | (-) 117 | 0.003407 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.003453 |
| 1 1 3 2 | 1 3 1 1 | 8 9 | (-) 128 | -0.003042 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 129 | -0.004207 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.007562 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 132 | -0.004579 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | 0.004527 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 143 | -0.004207 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | 0.003579 |
| 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | -0.005458 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.005458 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (+) 158 | -0.006194 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.007562 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | 0.003579 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | 0.005601 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | -0.005601 |
| 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | 0.005458 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.005601 |
| 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | 0.011345 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | -0.006202 |
| 1 1 3 2 | 1 7 1 1 | 8 13 | (+) 188 | 0.003872 |
| 1 1 3 2 | 1 7 1 1 | 8 13 | (-) 188 | -0.004579 |
| 1 1 3 2 | 2 7 1 1 | 9 13 | (+) 189 | 0.004112 |
| 1 1 3 2 | 3 7 1 1 | 10 13 | (+) 190 | -0.004002 |
| 1 1 3 2 | 5 7 1 1 | 12 13 | (-) 192 | 0.003454 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | 0.008806 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | -0.003865 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | -0.006004 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 274 | -0.008806 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 282 | -0.003865 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | (+) 323 | -0.003417 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 323 | 0.002802 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003145 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.004547 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.004186 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.004225 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | -0.008806 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | 0.003353 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | -0.003437 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.010719 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | 0.004883 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | (+) 302 | 0.003955 |
| 3 1 2 1 | 3 6 1 2 | 5 14 | (-) 334 | -0.003688 |
| 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | -0.006004 |
| 3 1 2 1 | 1 7 1 2 | 3 15 | (-) 340 | -0.008806 |
| 3 1 2 1 | 1 8 1 2 | 3 16 | (-) 348 | -0.003865 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | 0.003865 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | -0.004539 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.003145 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.004547 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.004186 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.004225 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.002898 |
| 2 1 3 1 | 1 2 1 2 | 6 10 | (+) 303 | -0.004316 |
| 2 1 3 1 | 3 2 1 2 | 8 10 | (+) 305 | 0.004209 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.005286 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003353 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.004539 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.003437 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | -0.002898 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | -0.010719 |
| 4 2 1 2 | 1 3 2 1 | 2 19 | (+) 371 | -0.004209 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004883 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | (+) 368 | -0.003955 |
| 2 2 3 2 | 3 2 1 1 | 8 18 | (+) 369 | 0.004316 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | 0.005286 |
| 3 3 2 3 | 2 2 1 1 | 4 21 | (+) 389 | 0.003417 |
| 3 3 2 3 | 2 2 1 1 | 4 21 | (-) 389 | -0.002802 |
| 3 3 2 3 | 2 3 1 1 | 4 22 | (-) 397 | 0.003688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.199565
Printed all double excitations greater than 0.002638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6477 %
Double Excitation Contribution (+/-): 0.0813 % / 0.2710 %
||T1||/||T2|| : 16.8189
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 | | 0.701691 |
| 3 2 | 2 1 | 4 | | 0.701691 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.014773 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.014773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199647
Printed all double excitations greater than 0.011870
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 : -460.2376503597331521
Iter. 1: Coupled cluster CCSD energy : -460.2504524233445409
Iter. 2: Coupled cluster CCSD energy : -460.2533455602187473
Iter. 3: Coupled cluster CCSD energy : -460.2535071830184279
Iter. 4: Coupled cluster CCSD energy : -460.2535102411890762
Iter. 5: Coupled cluster CCSD energy : -460.2535049243766707
Iter. 6: Coupled cluster CCSD energy : -460.2535055590945490
Iter. 7: Coupled cluster CCSD energy : -460.2535055616159525
CCSD energy converged to within 0.10D-07 is -460.253505561616
Final 2-norm of the CC vector function: 4.32222856D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0897008200
Total RSTAR energy: -460.2376503597
Total CCSD energy: -460.2535055616
+--------------------------------------------+
! 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 0.4912949643 13.3688160348
2 0.7777184609 21.1627958476
3 0.8008674341 21.7927114495
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.762210597286469
@@ 1 2 -459.475787100684840
@@ 1 3 -459.452638127553769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1716 %
Double Excitation Contribution : 3.8284 %
||T1||/||T2|| : 5.0120
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 | | 0.969476 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.053665 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.076033 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.063714 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.044210 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.044210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.196134
Printed all double excitations greater than 0.039133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.8895 %
Double Excitation Contribution : 28.1105 %
||T1||/||T2|| : 1.5992
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 | | -0.737249 |
| 1 1 | 2 2 | 10 | | 0.270670 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.114197 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.173834 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.206344 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.156490 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.206344 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.156490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8912
Printed all single excitations greater than 0.169575
Printed all double excitations greater than 0.106039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4747 %
Double Excitation Contribution : 6.5253 %
||T1||/||T2|| : 3.7848
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 | | 0.268140 |
| 1 1 | 2 2 | 10 | | 0.882505 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.069271 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.059472 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.070532 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.055524 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.070532 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.055523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.193365
Printed all double excitations greater than 0.051089
--------------------------
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 0.3890752081 10.5872749743
2 0.6934346410 18.8693164421
3 0.7383108022 20.0904589060
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.864430353512091
@@ 1 2 -459.560070920567853
@@ 1 3 -459.515194759379312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2883 %
Double Excitation Contribution (+/-): 0.1361 % / 0.5757 %
||T1||/||T2|| : 11.8113
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 | | 0.957018 |
| 1 1 | 2 2 | 10 | | -0.225746 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.020302 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.026562 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.021012 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.021012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.199287
Printed all double excitations greater than 0.016873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2205 %
Double Excitation Contribution (+/-): 0.1299 % / 0.6496 %
||T1||/||T2|| : 11.2824
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 | | 0.220774 |
| 1 1 | 2 2 | 10 | | 0.947209 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.025961 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.021948 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.017874 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.021590 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.021590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199219
Printed all double excitations greater than 0.017657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6613 %
Double Excitation Contribution (+/-): 0.1080 % / 1.2307 %
||T1||/||T2|| : 8.5848
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 | | 0.609111 |
| 2 2 | 1 1 | 17 | | 0.502907 |
| 3 3 | 1 1 | 20 | | 0.502904 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.035753 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.029645 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.029645 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.030888 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.030888 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.030888 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.030888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.198657
Printed all double excitations greater than 0.023141
*******************************************************************************
--------------------------
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 0.3058081618 8.3214633850
2 0.6171581396 16.7937272537
3 0.8141666130 22.1546005168
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.947697399827348
@@ 2 2 -459.636347422064034
@@ 2 3 -459.439338948632724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7540 %
Double Excitation Contribution : 4.2460 %
||T1||/||T2|| : 4.7488
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 | | 0.965830 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.101156 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.065375 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.045997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.195708
Printed all double excitations greater than 0.041212
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6564 %
Double Excitation Contribution : 4.3436 %
||T1||/||T2|| : 4.6928
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 | | 0.963771 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.062626 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.054264 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.076962 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.057146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195608
Printed all double excitations greater than 0.041682
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7116 %
Double Excitation Contribution : 6.2884 %
||T1||/||T2|| : 3.8603
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 | | 0.961365 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.140216 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.060712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.193609
Printed all double excitations greater than 0.050154
*******************************************************************************
--------------------------
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 0.2826020199 7.6899921422
2 0.5903221490 16.0634828038
3 0.7856054698 21.3774122770
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.970903541709106
@@ 2 2 -459.663183412625358
@@ 2 3 -459.467900091785907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9912 %
Double Excitation Contribution (+/-): 0.1558 % / 0.8530 %
||T1||/||T2|| : 9.9058
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 | | 0.973161 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.043588 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.027316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198989
Printed all double excitations greater than 0.020088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9068 %
Double Excitation Contribution (+/-): 0.1900 % / 0.9032 %
||T1||/||T2|| : 9.5118
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 | | 0.972723 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | 0.024129 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.025442 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.037297 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.028812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198904
Printed all double excitations greater than 0.020911
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8369 %
Double Excitation Contribution (+/-): 0.1363 % / 2.0268 %
||T1||/||T2|| : 6.7253
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 | | 0.970906 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.099854 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.038879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197825
Printed all double excitations greater than 0.029415
*******************************************************************************
--------------------------
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 0.3058081618 8.3214633850
2 0.6171581396 16.7937272537
3 0.8141666130 22.1546005168
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.947697399827348
@@ 3 2 -459.636347422064034
@@ 3 3 -459.439338948632724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7540 %
Double Excitation Contribution : 4.2460 %
||T1||/||T2|| : 4.7488
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 | | 0.965830 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.065375 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.101156 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.045997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.195708
Printed all double excitations greater than 0.041212
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6564 %
Double Excitation Contribution : 4.3436 %
||T1||/||T2|| : 4.6928
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 | | 0.963771 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.076962 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.057146 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.054264 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.062626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195608
Printed all double excitations greater than 0.041682
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7116 %
Double Excitation Contribution : 6.2884 %
||T1||/||T2|| : 3.8603
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 | | 0.961365 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.140216 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.060712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.193609
Printed all double excitations greater than 0.050154
*******************************************************************************
--------------------------
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 0.2826020199 7.6899921422
2 0.5903221490 16.0634828038
3 0.7856054698 21.3774122770
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.970903541709106
@@ 3 2 -459.663183412625358
@@ 3 3 -459.467900091785907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9912 %
Double Excitation Contribution (+/-): 0.1558 % / 0.8530 %
||T1||/||T2|| : 9.9058
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 | | 0.973161 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.043588 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.027316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198989
Printed all double excitations greater than 0.020088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9068 %
Double Excitation Contribution (+/-): 0.1900 % / 0.9032 %
||T1||/||T2|| : 9.5118
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 | | 0.972723 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.025442 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.037297 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.028812 |
| 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | 0.024129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198904
Printed all double excitations greater than 0.020911
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8369 %
Double Excitation Contribution (+/-): 0.1363 % / 2.0268 %
||T1||/||T2|| : 6.7253
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 | | 0.970906 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.099854 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.038879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197825
Printed all double excitations greater than 0.029415
*******************************************************************************
--------------------------
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 0.8409765440 22.8841358509
2 0.8484455120 23.0873768076
3 0.8624531984 23.4685453438
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.412529017595034
@@ 4 2 -459.405060049638223
@@ 4 3 -459.391052363252584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.1425 %
Double Excitation Contribution : 43.8575 %
||T1||/||T2|| : 1.1314
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 | | 0.528271 |
| 3 2 | 1 1 | 3 | | 0.528271 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.573600 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.176797 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.176797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.149857
Printed all double excitations greater than 0.132450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9280 %
Double Excitation Contribution : 3.0720 %
||T1||/||T2|| : 5.6171
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 | | 0.696019 |
| 3 2 | 1 1 | 3 | | -0.696019 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.037128 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.037128 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.037128 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.037128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.196904
Printed all double excitations greater than 0.035054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.7902 %
Double Excitation Contribution : 45.2098 %
||T1||/||T2|| : 1.1009
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 | | 0.514980 |
| 3 2 | 1 1 | 3 | | 0.514980 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.598929 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.160056 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.160056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.148041
Printed all double excitations greater than 0.134477
*******************************************************************************
--------------------------
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 0.7953007536 21.6412343681
2 0.8129126109 22.1204773854
3 0.8526345166 23.2013654215
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.458204808037067
@@ 4 2 -459.440592950675011
@@ 4 3 -459.400871045029589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.5361 %
Double Excitation Contribution (+/-): 0.5144 % / 81.9495 %
||T1||/||T2|| : 0.4611
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 | | 0.281820 |
| 2 3 | 2 1 | 7 | | 0.090251 |
| 3 2 | 1 1 | 3 | | -0.281820 |
| 3 2 | 2 1 | 4 | | -0.090251 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.807666 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.234158 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.234158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.083752
Printed all double excitations greater than 0.181619
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3295 %
Double Excitation Contribution (+/-): 0.0995 % / 0.5710 %
||T1||/||T2|| : 12.1716
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 | | 0.703401 |
| 3 2 | 1 1 | 3 | | 0.703401 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.017769 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.017769 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | 0.016669 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | 0.016669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199328
Printed all double excitations greater than 0.016377
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4659 %
Double Excitation Contribution (+/-): 0.1721 % / 1.3620 %
||T1||/||T2|| : 8.0117
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 | | -0.700680 |
| 3 2 | 1 1 | 3 | | 0.700680 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.076144 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.025067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.198460
Printed all double excitations greater than 0.024771
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 : -460.2535055616159525
Iter. 1: Coupled cluster CC3 energy : -460.2556829129973153
Iter. 2: Coupled cluster CC3 energy : -460.2558462342353209
Iter. 3: Coupled cluster CC3 energy : -460.2558909384218850
Iter. 4: Coupled cluster CC3 energy : -460.2558913035393857
Iter. 5: Coupled cluster CC3 energy : -460.2558901378592395
Iter. 6: Coupled cluster CC3 energy : -460.2558898541411168
Iter. 7: Coupled cluster CC3 energy : -460.2558897719341076
Iter. 8: Coupled cluster CC3 energy : -460.2558897790470951
CC3 energy converged to within 0.10D-07 is -460.255889779047
Final 2-norm of the CC vector function: 2.79581270D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0897008200
Total RSTAR energy: -460.2535055616
Total CC3 energy: -460.2558897790
+--------------------------------------------+
! 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= 0.800867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4889465771 13.3049131668
2 0.7494357605 20.3931844197
3 0.7967053130 21.6794543743
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.766943201975494
@@ 1 2 -459.506454018544616
@@ 1 3 -459.459184466042927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6615 %
Double Excitation Contribution : 4.3385 %
||T1||/||T2|| : 4.6957
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 | | 0.966807 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.056655 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.086731 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.067013 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.046410 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.046410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195613
Printed all double excitations greater than 0.041658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.2559 %
Double Excitation Contribution : 48.7441 %
||T1||/||T2|| : 1.0254
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 | | -0.654811 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.159920 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.178274 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.338561 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.213709 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.338560 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.213709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8982
Printed all single excitations greater than 0.143186
Printed all double excitations greater than 0.139634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4863 %
Double Excitation Contribution : 5.5137 %
||T1||/||T2|| : 4.1396
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 | | 0.917789 |
| 2 2 | 2 1 | 18 | | 0.213007 |
| 3 3 | 2 1 | 21 | | 0.213007 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.057139 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.056517 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.051465 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.052066 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.049464 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.049464 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.057205 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.057204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.194408
Printed all double excitations greater than 0.046963
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= 0.796705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488950 13.305010
2 0.749496 20.394836
3 0.796712 21.679626
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.459178167636310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6619 %
Double Excitation Contribution : 4.3381 %
||T1||/||T2|| : 4.6959
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 | | 0.966809 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.056655 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.086723 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.067012 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.046408 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.046408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195614
Printed all double excitations greater than 0.041656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.2734 %
Double Excitation Contribution : 48.7266 %
||T1||/||T2|| : 1.0258
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 | | -0.654896 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.159862 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.178273 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.338463 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.213690 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.338463 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.213690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8981
Printed all single excitations greater than 0.143211
Printed all double excitations greater than 0.139609
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4842 %
Double Excitation Contribution : 5.5158 %
||T1||/||T2|| : 4.1388
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 | | 0.917771 |
| 2 2 | 2 1 | 18 | | 0.212990 |
| 3 3 | 2 1 | 21 | | 0.212990 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.057137 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.056541 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.051427 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.052078 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.049464 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.049464 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.057261 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.057260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.194406
Printed all double excitations greater than 0.046971
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= 0.749496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489005 13.306514
2 0.750273 20.415976
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= 0.750273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489005 13.306499
2 0.750265 20.415761
Converged root to diff. 0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.505624361658988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6718 %
Double Excitation Contribution : 4.3282 %
||T1||/||T2|| : 4.7015
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 | | 0.966864 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.056600 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.086541 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.066961 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.046370 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.046370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195624
Printed all double excitations greater than 0.041609
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.7905 %
Double Excitation Contribution : 48.2095 %
||T1||/||T2|| : 1.0365
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 | | -0.657881 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.159101 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.178595 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.335198 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.212792 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.335198 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.212792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8974
Printed all single excitations greater than 0.143931
Printed all double excitations greater than 0.138866
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.489005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489283 13.314056
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.489283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489282 13.314052
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 -459.766607364485367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7221 %
Double Excitation Contribution : 4.2779 %
||T1||/||T2|| : 4.7303
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 | | 0.967134 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.056335 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.085401 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.066722 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.046188 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.046188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195675
Printed all double excitations greater than 0.041366
--------------------------
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= 0.738311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3883882594 10.5685821499
2 0.6919899469 18.8300043158
3 0.7361952076 20.0328906472
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.867501519618997
@@ 1 2 -459.563899832100560
@@ 1 3 -459.519694571457705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2258 %
Double Excitation Contribution (+/-): 0.1449 % / 0.6293 %
||T1||/||T2|| : 11.3211
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 | | 0.956992 |
| 1 1 | 2 2 | 10 | | -0.224824 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.022291 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.028138 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.021836 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.021836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199224
Printed all double excitations greater than 0.017598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1441 %
Double Excitation Contribution (+/-): 0.1421 % / 0.7138 %
||T1||/||T2|| : 10.7627
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 | | 0.218786 |
| 1 1 | 2 2 | 10 | | 0.945501 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.028238 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.022941 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.018514 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.022249 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.022249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.199142
Printed all double excitations greater than 0.018503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3668 %
Double Excitation Contribution (+/-): 0.1227 % / 1.5105 %
||T1||/||T2|| : 7.7607
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 | | 0.612982 |
| 2 2 | 1 1 | 17 | | 0.498347 |
| 3 3 | 1 1 | 20 | | 0.498346 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.041402 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.032473 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.032473 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.033889 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.033889 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.033889 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.033889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.198360
Printed all double excitations greater than 0.025559
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= 0.736195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388388 10.568586
2 0.691991 18.830021
3 0.736195 20.032881
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.519694915740160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2258 %
Double Excitation Contribution (+/-): 0.1449 % / 0.6293 %
||T1||/||T2|| : 11.3211
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 | | 0.956992 |
| 1 1 | 2 2 | 10 | | -0.224824 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.022291 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.028138 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.021836 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.021836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199224
Printed all double excitations greater than 0.017598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1441 %
Double Excitation Contribution (+/-): 0.1421 % / 0.7138 %
||T1||/||T2|| : 10.7627
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 | | 0.218787 |
| 1 1 | 2 2 | 10 | | 0.945503 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.028238 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.022941 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.018514 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.022249 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.022249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.199142
Printed all double excitations greater than 0.018503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3668 %
Double Excitation Contribution (+/-): 0.1227 % / 1.5105 %
||T1||/||T2|| : 7.7608
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 | | 0.612985 |
| 2 2 | 1 1 | 17 | | 0.498348 |
| 3 3 | 1 1 | 20 | | 0.498347 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.041402 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.032473 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.032473 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.033889 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.033889 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.033889 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.033889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.198360
Printed all double excitations greater than 0.025559
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= 0.691991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388412 10.569224
2 0.692025 18.830961
Converged root to diff. -0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.563864680273070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2267 %
Double Excitation Contribution (+/-): 0.1447 % / 0.6286 %
||T1||/||T2|| : 11.3277
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 | | 0.956996 |
| 1 1 | 2 2 | 10 | | -0.224830 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.022262 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.028117 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.021823 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.021823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199225
Printed all double excitations greater than 0.017587
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1452 %
Double Excitation Contribution (+/-): 0.1419 % / 0.7129 %
||T1||/||T2|| : 10.7696
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 | | 0.218806 |
| 1 1 | 2 2 | 10 | | 0.945507 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.028209 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.022930 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.018503 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.022238 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.022238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.199143
Printed all double excitations greater than 0.018491
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.388412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388568 10.573465
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.388568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388568 10.573464
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 -459.867322107813550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2330 %
Double Excitation Contribution (+/-): 0.1438 % / 0.6232 %
||T1||/||T2|| : 11.3746
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 | | 0.957011 |
| 1 1 | 2 2 | 10 | | -0.224888 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.022037 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.027960 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.021746 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.021746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199232
Printed all double excitations greater than 0.017515
*******************************************************************************
--------------------------
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= 0.814167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3031926908 8.2502927979
2 0.6148072576 16.7297565019
3 0.8085536877 22.0018650500
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.952697088286243
@@ 2 2 -459.641082521437681
@@ 2 3 -459.447336091360569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0734 %
Double Excitation Contribution : 4.9266 %
||T1||/||T2|| : 4.3929
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 | | 0.961869 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.117448 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.069892 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.048377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195011
Printed all double excitations greater than 0.044392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0096 %
Double Excitation Contribution : 4.9904 %
||T1||/||T2|| : 4.3633
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 | | 0.960339 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.065957 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.057634 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.089199 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.062536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.194946
Printed all double excitations greater than 0.044679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7759 %
Double Excitation Contribution : 16.2241 %
||T1||/||T2|| : 2.2724
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 | | 0.905878 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.317063 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.099698 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.097700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.183058
Printed all double excitations greater than 0.080558
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= 0.808554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303197 8.250415
2 0.614809 16.729800
3 0.808578 22.002524
Converged root to diff. -0.000024 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.447311881216933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0735 %
Double Excitation Contribution : 4.9265 %
||T1||/||T2|| : 4.3930
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 | | 0.961872 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.117443 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.069892 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.048378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195011
Printed all double excitations greater than 0.044391
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0096 %
Double Excitation Contribution : 4.9904 %
||T1||/||T2|| : 4.3633
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 | | 0.960340 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.065958 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.057633 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.089201 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.062537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.194946
Printed all double excitations greater than 0.044679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7759 %
Double Excitation Contribution : 16.2241 %
||T1||/||T2|| : 2.2724
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 | | 0.905878 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.317064 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.099699 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.097700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.183058
Printed all double excitations greater than 0.080558
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= 0.614809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303391 8.255689
2 0.614956 16.733794
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= 0.614956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303391 8.255686
2 0.614956 16.733792
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 -459.640934202668632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1282 %
Double Excitation Contribution : 4.8718 %
||T1||/||T2|| : 4.4188
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 | | 0.962192 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.116067 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.069590 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.048184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.195067
Printed all double excitations greater than 0.044144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0615 %
Double Excitation Contribution : 4.9385 %
||T1||/||T2|| : 4.3874
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 | | 0.960622 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.065766 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.057380 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.088204 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.062211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.194999
Printed all double excitations greater than 0.044446
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.303391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303673 8.263351
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.303673
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303672 8.263346
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 -459.952217393530816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1977 %
Double Excitation Contribution : 4.8023 %
||T1||/||T2|| : 4.4523
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 | | 0.962601 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.114336 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.069187 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.047935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.195139
Printed all double excitations greater than 0.043828
*******************************************************************************
--------------------------
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= 0.785605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2806614499 7.6371865455
2 0.5884653224 16.0129559813
3 0.7742847328 21.0693593531
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.975228329170989
@@ 2 2 -459.667424456676372
@@ 2 3 -459.481605046211030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8446 %
Double Excitation Contribution (+/-): 0.1726 % / 0.9828 %
||T1||/||T2|| : 9.2494
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 | | 0.971905 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.050832 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.028933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.198841
Printed all double excitations greater than 0.021498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7032 %
Double Excitation Contribution (+/-): 0.2358 % / 1.0610 %
||T1||/||T2|| : 8.7244
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 | | 0.971707 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.027405 |
| 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | 0.025752 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.030943 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.042512 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.031835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1021 %
Double Excitation Contribution (+/-): 0.3201 % / 13.5777 %
||T1||/||T2|| : 2.4890
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 | | 0.902700 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.322466 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.092206 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.096249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.185582
Printed all double excitations greater than 0.074560
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= 0.774285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280664 7.637248
2 0.588460 16.012816
3 0.774405 21.072619
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= 0.774405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280664 7.637248
2 0.588460 16.012818
3 0.774404 21.072605
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.481485758932365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8450 %
Double Excitation Contribution (+/-): 0.1726 % / 0.9824 %
||T1||/||T2|| : 9.2510
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 | | 0.971912 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.050796 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.028934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.198842
Printed all double excitations greater than 0.021494
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7035 %
Double Excitation Contribution (+/-): 0.2358 % / 1.0607 %
||T1||/||T2|| : 8.7254
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 | | 0.971712 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.027351 |
| 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | 0.025752 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.030941 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.042513 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.031832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2689 %
Double Excitation Contribution (+/-): 0.3168 % / 13.4143 %
||T1||/||T2|| : 2.5065
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 | | 0.903644 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.320360 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.091753 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.095650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.185762
Printed all double excitations greater than 0.074111
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= 0.588460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280817 7.641424
2 0.588580 16.016088
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= 0.588580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280817 7.641424
2 0.588580 16.016090
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.667309293244671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8563 %
Double Excitation Contribution (+/-): 0.1713 % / 0.9725 %
||T1||/||T2|| : 9.2970
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 | | 0.972012 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.050221 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.028804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.198853
Printed all double excitations greater than 0.021389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7207 %
Double Excitation Contribution (+/-): 0.2317 % / 1.0476 %
||T1||/||T2|| : 8.7846
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 | | 0.971812 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.026495 |
| 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | 0.025657 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.030454 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.042110 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.031634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198717
Printed all double excitations greater than 0.022621
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281039 7.647450
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.281039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281039 7.647450
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.974851152472183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8713 %
Double Excitation Contribution (+/-): 0.1696 % / 0.9591 %
||T1||/||T2|| : 9.3593
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 | | 0.972150 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.049429 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.028644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198868
Printed all double excitations greater than 0.021248
*******************************************************************************
--------------------------
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= 0.814167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3031926908 8.2502927979
2 0.6148072576 16.7297565019
3 0.8085536877 22.0018650500
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.952697088286243
@@ 3 2 -459.641082521437681
@@ 3 3 -459.447336091360569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0734 %
Double Excitation Contribution : 4.9266 %
||T1||/||T2|| : 4.3929
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 | | 0.961869 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.069892 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.117448 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.048377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195011
Printed all double excitations greater than 0.044392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0096 %
Double Excitation Contribution : 4.9904 %
||T1||/||T2|| : 4.3633
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 | | 0.960339 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.089199 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.062536 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.057634 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.065957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.194946
Printed all double excitations greater than 0.044679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7759 %
Double Excitation Contribution : 16.2241 %
||T1||/||T2|| : 2.2724
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 | | 0.905878 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.097700 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.317063 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.099698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.183058
Printed all double excitations greater than 0.080558
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= 0.808554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303197 8.250415
2 0.614809 16.729800
3 0.808578 22.002524
Converged root to diff. -0.000024 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.447311881216933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0735 %
Double Excitation Contribution : 4.9265 %
||T1||/||T2|| : 4.3930
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 | | 0.961872 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.069892 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.117443 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.048378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195011
Printed all double excitations greater than 0.044391
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0096 %
Double Excitation Contribution : 4.9904 %
||T1||/||T2|| : 4.3633
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 | | 0.960340 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.089201 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.062537 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.057633 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.065958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.194946
Printed all double excitations greater than 0.044679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7759 %
Double Excitation Contribution : 16.2241 %
||T1||/||T2|| : 2.2724
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 | | 0.905878 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.097700 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.317064 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.099699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.183058
Printed all double excitations greater than 0.080558
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= 0.614809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303391 8.255689
2 0.614956 16.733794
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= 0.614956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303391 8.255686
2 0.614956 16.733792
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 -459.640934202668632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1282 %
Double Excitation Contribution : 4.8718 %
||T1||/||T2|| : 4.4188
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 | | 0.962192 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.069590 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.116067 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.048184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.195067
Printed all double excitations greater than 0.044144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0615 %
Double Excitation Contribution : 4.9385 %
||T1||/||T2|| : 4.3874
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 | | 0.960622 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.088204 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.062211 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.057380 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.065766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.194999
Printed all double excitations greater than 0.044446
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.303391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303673 8.263351
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.303673
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303672 8.263346
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 -459.952217393530816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1977 %
Double Excitation Contribution : 4.8023 %
||T1||/||T2|| : 4.4523
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 | | 0.962601 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.069187 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.114336 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.047935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.195139
Printed all double excitations greater than 0.043828
*******************************************************************************
--------------------------
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= 0.785605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2806614499 7.6371865455
2 0.5884653224 16.0129559813
3 0.7742847328 21.0693593531
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.975228329170989
@@ 3 2 -459.667424456676372
@@ 3 3 -459.481605046211030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8446 %
Double Excitation Contribution (+/-): 0.1726 % / 0.9828 %
||T1||/||T2|| : 9.2494
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 | | 0.971905 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.050832 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.028933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.198841
Printed all double excitations greater than 0.021498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7032 %
Double Excitation Contribution (+/-): 0.2358 % / 1.0610 %
||T1||/||T2|| : 8.7244
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 | | 0.971707 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.030943 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.042512 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.031835 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.027405 |
| 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | 0.025752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1021 %
Double Excitation Contribution (+/-): 0.3201 % / 13.5777 %
||T1||/||T2|| : 2.4890
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 | | 0.902700 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.096249 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.322466 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.092206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.185582
Printed all double excitations greater than 0.074560
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= 0.774285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280664 7.637248
2 0.588460 16.012816
3 0.774405 21.072619
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= 0.774405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280664 7.637248
2 0.588460 16.012818
3 0.774404 21.072605
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.481485758932365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8450 %
Double Excitation Contribution (+/-): 0.1726 % / 0.9824 %
||T1||/||T2|| : 9.2510
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 | | 0.971912 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.050796 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.028934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.198842
Printed all double excitations greater than 0.021494
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7035 %
Double Excitation Contribution (+/-): 0.2358 % / 1.0607 %
||T1||/||T2|| : 8.7254
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 | | 0.971712 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.030941 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.042513 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.031832 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.027351 |
| 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | 0.025752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2689 %
Double Excitation Contribution (+/-): 0.3168 % / 13.4143 %
||T1||/||T2|| : 2.5065
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 | | 0.903644 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.095650 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.320360 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.091753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.185762
Printed all double excitations greater than 0.074111
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= 0.588460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280817 7.641424
2 0.588580 16.016088
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= 0.588580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280817 7.641424
2 0.588580 16.016090
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.667309293244671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8563 %
Double Excitation Contribution (+/-): 0.1713 % / 0.9725 %
||T1||/||T2|| : 9.2970
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 | | 0.972012 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.050221 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.028804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.198853
Printed all double excitations greater than 0.021389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7207 %
Double Excitation Contribution (+/-): 0.2317 % / 1.0476 %
||T1||/||T2|| : 8.7846
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 | | 0.971812 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.030454 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.042110 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.031634 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.026495 |
| 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | 0.025657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198717
Printed all double excitations greater than 0.022621
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281039 7.647450
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.281039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281039 7.647450
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.974851152472183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8713 %
Double Excitation Contribution (+/-): 0.1696 % / 0.9591 %
||T1||/||T2|| : 9.3593
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 | | 0.972150 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.049429 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.028644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198868
Printed all double excitations greater than 0.021248
*******************************************************************************
--------------------------
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= 0.862453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7613929201 20.7185552849
2 0.8461907972 23.0260228971
3 0.8502853550 23.1374414837
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.494496858897776
@@ 4 2 -459.409698981861652
@@ 4 3 -459.405604424021931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6764 %
Double Excitation Contribution : 98.3236 %
||T1||/||T2|| : 0.1306
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 | | 0.080260 |
| 2 3 | 2 1 | 7 | | 0.043813 |
| 3 2 | 1 1 | 3 | | 0.080260 |
| 3 2 | 2 1 | 4 | | 0.043813 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.908775 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.226541 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.226541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.025895
Printed all double excitations greater than 0.198316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7391 %
Double Excitation Contribution : 3.2609 %
||T1||/||T2|| : 5.4467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.695364 |
| 3 2 | 1 1 | 3 | | -0.695364 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.037670 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.037670 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.037670 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.037670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196712
Printed all double excitations greater than 0.036116
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9584 %
Double Excitation Contribution : 4.0416 %
||T1||/||T2|| : 4.8726
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 | | 0.691934 |
| 3 2 | 1 1 | 3 | | 0.691934 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.107892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.195917
Printed all double excitations greater than 0.040208
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= 0.850285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.761890 20.732077
2 0.846201 23.026291
3 0.850305 23.137971
Converged root to diff. -0.000019 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.405584976740442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6958 %
Double Excitation Contribution : 98.3042 %
||T1||/||T2|| : 0.1313
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 | | 0.080830 |
| 2 3 | 2 1 | 7 | | 0.043869 |
| 3 2 | 1 1 | 3 | | 0.080830 |
| 3 2 | 2 1 | 4 | | 0.043869 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.908496 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.226790 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.226790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.026045
Printed all double excitations greater than 0.198297
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7391 %
Double Excitation Contribution : 3.2609 %
||T1||/||T2|| : 5.4467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.695364 |
| 3 2 | 1 1 | 3 | | -0.695364 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.037670 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.037670 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.037670 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.037670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196712
Printed all double excitations greater than 0.036116
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9466 %
Double Excitation Contribution : 4.0534 %
||T1||/||T2|| : 4.8653
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 | | 0.691889 |
| 3 2 | 1 1 | 3 | | 0.691889 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.108423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.195905
Printed all double excitations greater than 0.040266
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= 0.846201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.762055 20.736579
2 0.846204 23.026381
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 -459.409685832769242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6975 %
Double Excitation Contribution : 98.3025 %
||T1||/||T2|| : 0.1314
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 | | 0.080867 |
| 2 3 | 2 1 | 7 | | 0.043897 |
| 3 2 | 1 1 | 3 | | 0.080867 |
| 3 2 | 2 1 | 4 | | 0.043897 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.908447 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.226852 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.226852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.026058
Printed all double excitations greater than 0.198295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7391 %
Double Excitation Contribution : 3.2609 %
||T1||/||T2|| : 5.4467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.695364 |
| 3 2 | 1 1 | 3 | | -0.695364 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.037670 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.037670 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.037670 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.037670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196712
Printed all double excitations greater than 0.036116
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.762055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.765318 20.825365
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.765318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.765196 20.822051
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.765196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.765201 20.822175
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.490688922182073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8468 %
Double Excitation Contribution : 98.1532 %
||T1||/||T2|| : 0.1372
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 | | 0.084906 |
| 2 3 | 2 1 | 7 | | 0.044759 |
| 3 2 | 1 1 | 3 | | 0.084906 |
| 3 2 | 2 1 | 4 | | 0.044759 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.906495 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.228580 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.228580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.027179
Printed all double excitations greater than 0.198145
*******************************************************************************
--------------------------
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= 0.852635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7059310966 19.2093622961
2 0.8105450997 22.0560541264
3 0.8491134134 23.1055513304
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.549958682420424
@@ 4 2 -459.445344679384164
@@ 4 3 -459.406776365627877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3856 %
Double Excitation Contribution (+/-): 0.4740 % / 97.1403 %
||T1||/||T2|| : 0.1563
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 | | 0.091023 |
| 2 3 | 2 1 | 7 | | 0.059997 |
| 3 2 | 1 1 | 3 | | -0.091023 |
| 3 2 | 2 1 | 4 | | -0.059997 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.905620 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.221344 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.221344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.030891
Printed all double excitations greater than 0.197600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2766 %
Double Excitation Contribution (+/-): 0.1022 % / 0.6212 %
||T1||/||T2|| : 11.7145
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 | | 0.703278 |
| 3 2 | 1 1 | 3 | | 0.703278 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.018043 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.018043 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | 0.018238 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | 0.018238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199275
Printed all double excitations greater than 0.017011
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8998 %
Double Excitation Contribution (+/-): 0.2289 % / 0.8713 %
||T1||/||T2|| : 9.4810
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 | | -0.702768 |
| 3 2 | 1 1 | 3 | | 0.702768 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.032464 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.032750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.198897
Printed all double excitations greater than 0.020978
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= 0.849113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.706081 19.213431
2 0.810547 22.056117
3 0.849116 23.105633
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.406773354150971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3906 %
Double Excitation Contribution (+/-): 0.4739 % / 97.1355 %
||T1||/||T2|| : 0.1565
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 | | 0.091163 |
| 2 3 | 2 1 | 7 | | 0.059991 |
| 3 2 | 1 1 | 3 | | -0.091163 |
| 3 2 | 2 1 | 4 | | -0.059991 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.905596 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.221341 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.221341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.030923
Printed all double excitations greater than 0.197595
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2766 %
Double Excitation Contribution (+/-): 0.1022 % / 0.6212 %
||T1||/||T2|| : 11.7145
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 | | 0.703278 |
| 3 2 | 1 1 | 3 | | 0.703278 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.018043 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.018043 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | 0.018238 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | 0.018238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199275
Printed all double excitations greater than 0.017011
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8995 %
Double Excitation Contribution (+/-): 0.2289 % / 0.8715 %
||T1||/||T2|| : 9.4800
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 | | -0.702768 |
| 3 2 | 1 1 | 3 | | 0.702768 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.032499 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.032752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.020981
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= 0.810547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.707694 19.257323
2 0.810572 22.056792
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.445317551936739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4569 %
Double Excitation Contribution (+/-): 0.4766 % / 97.0665 %
||T1||/||T2|| : 0.1587
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 | | 0.092671 |
| 2 3 | 2 1 | 7 | | 0.060438 |
| 3 2 | 1 1 | 3 | | -0.092671 |
| 3 2 | 2 1 | 4 | | -0.060438 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.904617 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.222317 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.222317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.031349
Printed all double excitations greater than 0.197528
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2766 %
Double Excitation Contribution (+/-): 0.1022 % / 0.6212 %
||T1||/||T2|| : 11.7145
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 | | 0.703278 |
| 3 2 | 1 1 | 3 | | 0.703278 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.018043 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.018043 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | 0.018238 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | 0.018238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199275
Printed all double excitations greater than 0.017011
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.707694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.711710 19.366611
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.711710
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.711563 19.362612
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.711563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.711568 19.362757
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.544321527951979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6397 %
Double Excitation Contribution (+/-): 0.4816 % / 96.8788 %
||T1||/||T2|| : 0.1647
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 | | 0.096887 |
| 2 3 | 2 1 | 7 | | 0.061365 |
| 3 2 | 1 1 | 3 | | -0.096887 |
| 3 2 | 2 1 | 4 | | -0.061365 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.902355 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.224226 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.224226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.032494
Printed all double excitations greater than 0.197343
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0897008200
Total MP2 energy: -460.2372544445
Total CC2 energy: -460.2376503597
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4953876 | 13.48018 | 108725.010 | 97.60 |
| ^1A1 | 2 | 0.8053126 | 21.91367 | 176745.689 | 97.62 |
| ^1A1 | 3 | 0.8570101 | 23.32043 | 188091.976 | 98.68 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3908839 | 10.63649 | 85789.089 | 99.51 |
| ^3A1 | 2 | 0.6966940 | 18.95801 | 152906.657 | 99.50 |
| ^3A1 | 3 | 0.7475170 | 20.34097 | 164061.011 | 99.64 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3102620 | 8.44266 | 68094.642 | 97.43 |
| ^1B1 | 2 | 0.6235283 | 16.96707 | 136848.632 | 97.30 |
| ^1B1 | 3 | 0.8251685 | 22.45398 | 181103.554 | 97.88 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2851939 | 7.76052 | 62592.824 | 99.30 |
| ^3B1 | 2 | 0.5946825 | 16.18213 | 130517.714 | 99.22 |
| ^3B1 | 3 | 0.7955922 | 21.64916 | 174612.301 | 99.44 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3102620 | 8.44266 | 68094.642 | 97.43 |
| ^1B2 | 2 | 0.6235283 | 16.96707 | 136848.632 | 97.30 |
| ^1B2 | 3 | 0.8251685 | 22.45398 | 181103.554 | 97.88 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2851939 | 7.76052 | 62592.824 | 99.30 |
| ^3B2 | 2 | 0.5946825 | 16.18213 | 130517.714 | 99.22 |
| ^3B2 | 3 | 0.7955922 | 21.64916 | 174612.301 | 99.44 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8560558 | 23.29446 | 187882.526 | 98.53 |
| ^1A2 | 2 | 0.8570104 | 23.32044 | 188092.047 | 98.52 |
| ^1A2 | 3 | 0.9232343 | 25.12248 | 202626.507 | 98.49 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8175126 | 22.24565 | 179423.284 | 99.63 |
| ^3A2 | 2 | 0.8590330 | 23.37548 | 188535.957 | 99.56 |
| ^3A2 | 3 | 0.8857145 | 24.10152 | 194391.855 | 99.65 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7422627600
2 ^1A1 -459.4323377395
3 ^1A1 -459.3806402522
1 ^3A1 -459.8467665050
2 ^3A1 -459.5409563623
3 ^3A1 -459.4901333856
1 ^1B1 -459.9273883403
2 ^1B1 -459.6141221092
3 ^1B1 -459.4124818428
1 ^3B1 -459.9524564686
2 ^3B1 -459.6429678910
3 ^3B1 -459.4420581701
1 ^1B2 -459.9273883403
2 ^1B2 -459.6141221092
3 ^1B2 -459.4124818428
1 ^3B2 -459.9524564686
2 ^3B2 -459.6429678910
3 ^3B2 -459.4420581701
1 ^1A2 -459.3815945731
2 ^1A2 -459.3806399285
3 ^1A2 -459.3144160550
1 ^3A2 -459.4201377165
2 ^3A2 -459.3786173251
3 ^3A2 -459.3519358875
Total SCF energy: -460.0897008200
Total RSTAR energy: -460.2376503597
Total CCSD energy: -460.2535055616
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4912950 | 13.36882 | 107826.780 | 96.17 |
| ^1A1 | 2 | 0.7777185 | 21.16280 | 170689.471 | 71.89 |
| ^1A1 | 3 | 0.8008674 | 21.79271 | 175770.083 | 93.47 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3890752 | 10.58727 | 85392.137 | 99.29 |
| ^3A1 | 2 | 0.6934346 | 18.86932 | 152191.311 | 99.22 |
| ^3A1 | 3 | 0.7383108 | 20.09046 | 162040.490 | 98.66 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3058082 | 8.32146 | 67117.133 | 95.75 |
| ^1B1 | 2 | 0.6171581 | 16.79373 | 135450.554 | 95.66 |
| ^1B1 | 3 | 0.8141666 | 22.15460 | 178688.916 | 93.71 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2826020 | 7.68999 | 62023.974 | 98.99 |
| ^3B1 | 2 | 0.5903221 | 16.06348 | 129560.735 | 98.91 |
| ^3B1 | 3 | 0.7856055 | 21.37741 | 172420.469 | 97.84 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3058082 | 8.32146 | 67117.133 | 95.75 |
| ^1B2 | 2 | 0.6171581 | 16.79373 | 135450.554 | 95.66 |
| ^1B2 | 3 | 0.8141666 | 22.15460 | 178688.916 | 93.71 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2826020 | 7.68999 | 62023.974 | 98.99 |
| ^3B2 | 2 | 0.5903221 | 16.06348 | 129560.735 | 98.91 |
| ^3B2 | 3 | 0.7856055 | 21.37741 | 172420.469 | 97.84 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8409765 | 22.88414 | 184573.015 | 56.14 |
| ^1A2 | 2 | 0.8484455 | 23.08738 | 186212.264 | 96.93 |
| ^1A2 | 3 | 0.8624532 | 23.46855 | 189286.596 | 54.79 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.7953008 | 21.64123 | 174548.338 | 17.54 |
| ^3A2 | 2 | 0.8129126 | 22.12048 | 178413.694 | 99.33 |
| ^3A2 | 3 | 0.8526345 | 23.20137 | 187131.644 | 98.47 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7622105973
2 ^1A1 -459.4757871007
3 ^1A1 -459.4526381276
1 ^3A1 -459.8644303535
2 ^3A1 -459.5600709206
3 ^3A1 -459.5151947594
1 ^1B1 -459.9476973998
2 ^1B1 -459.6363474221
3 ^1B1 -459.4393389486
1 ^3B1 -459.9709035417
2 ^3B1 -459.6631834126
3 ^3B1 -459.4679000918
1 ^1B2 -459.9476973998
2 ^1B2 -459.6363474221
3 ^1B2 -459.4393389486
1 ^3B2 -459.9709035417
2 ^3B2 -459.6631834126
3 ^3B2 -459.4679000918
1 ^1A2 -459.4125290176
2 ^1A2 -459.4050600496
3 ^1A2 -459.3910523633
1 ^3A2 -459.4582048080
2 ^3A2 -459.4405929507
3 ^3A2 -459.4008710450
Total SCF energy: -460.0897008200
Total RSTAR energy: -460.2535055616
Total CC3 energy: -460.2558897790
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4892824 | 13.31405 | 107385.077 | 95.72 |
| ^1A1 | 2 | 0.7502654 | 20.41576 | 164664.224 | 51.79 |
| ^1A1 | 3 | 0.7967116 | 21.67963 | 174857.986 | 94.48 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3885677 | 10.57346 | 85280.746 | 99.23 |
| ^3A1 | 2 | 0.6920251 | 18.83096 | 151881.952 | 99.15 |
| ^3A1 | 3 | 0.7361949 | 20.03288 | 161576.095 | 98.37 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3036724 | 8.26335 | 66648.384 | 95.20 |
| ^1B1 | 2 | 0.6149556 | 16.73379 | 134967.147 | 95.06 |
| ^1B1 | 3 | 0.8085779 | 22.00252 | 177462.334 | 83.78 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2810386 | 7.64745 | 61680.848 | 98.87 |
| ^3B1 | 2 | 0.5885805 | 16.01609 | 129178.484 | 98.72 |
| ^3B1 | 3 | 0.7744040 | 21.07261 | 169962.035 | 86.27 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3036724 | 8.26335 | 66648.384 | 95.20 |
| ^1B2 | 2 | 0.6149556 | 16.73379 | 134967.147 | 95.06 |
| ^1B2 | 3 | 0.8085779 | 22.00252 | 177462.334 | 83.78 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2810386 | 7.64745 | 61680.848 | 98.87 |
| ^3B2 | 2 | 0.5885805 | 16.01609 | 129178.484 | 98.72 |
| ^3B2 | 3 | 0.7744040 | 21.07261 | 169962.035 | 86.27 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7652009 | 20.82217 | 167942.174 | 1.85 |
| ^1A2 | 2 | 0.8462039 | 23.02638 | 185720.297 | 96.74 |
| ^1A2 | 3 | 0.8503048 | 23.13797 | 186620.331 | 95.95 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.7115683 | 19.36276 | 156171.178 | 2.64 |
| ^3A2 | 2 | 0.8105722 | 22.05679 | 177900.039 | 99.28 |
| ^3A2 | 3 | 0.8491164 | 23.10563 | 186359.513 | 98.90 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7666073645
2 ^1A1 -459.5056243617
3 ^1A1 -459.4591781676
1 ^3A1 -459.8673221078
2 ^3A1 -459.5638646803
3 ^3A1 -459.5196949157
1 ^1B1 -459.9522173935
2 ^1B1 -459.6409342027
3 ^1B1 -459.4473118812
1 ^3B1 -459.9748511525
2 ^3B1 -459.6673092932
3 ^3B1 -459.4814857589
1 ^1B2 -459.9522173935
2 ^1B2 -459.6409342027
3 ^1B2 -459.4473118812
1 ^3B2 -459.9748511525
2 ^3B2 -459.6673092932
3 ^3B2 -459.4814857589
1 ^1A2 -459.4906889222
2 ^1A2 -459.4096858328
3 ^1A2 -459.4055849767
1 ^3A2 -459.5443215280
2 ^3A2 -459.4453175519
3 ^3A2 -459.4067733542
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 163.959 66.804
Date and time (Linux) : Thu Jan 16 08:10:03 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 minutes 44 seconds
Total wall time used in DALTON: 1 minute 7 seconds
Date and time (Linux) : Thu Jan 16 08:10:03 2020
Host name : nazare094.cluster
Reference in New Issue Copy Permalink