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BSE-PES/Data/diatomics/HCl/TZ-FC/hcl_hcl-14.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 16 08:27:00 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ-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-pVTZ
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 1.400
*******************************************************************
*********** 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-pVTZ"
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-pVTZ"
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 0.03921860 Isotope 1
1 : 0.00000000 0.00000000 -1.36078140 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-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 81 54
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.3607813984
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0392186016
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 : 0.740848 0.000000
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 0.740848
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.537655 0.000000 1.000000 0.000000
IC 0.537655 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 939968.73 MHz ( 31.353982 cm-1)
@ Nuclear repulsion energy : 12.142857142857 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 26 12 12 4
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H pz 6
5 H pz 9
6 H dxx 10
7 H dyy 13
8 H dzz 15
9 Cl s 16
10 Cl s 17
11 Cl s 18
12 Cl s 19
13 Cl s 20
14 Cl pz 23
15 Cl pz 26
16 Cl pz 29
17 Cl pz 32
18 Cl dxx 33
19 Cl dyy 36
20 Cl dzz 38
21 Cl dxx 39
22 Cl dyy 42
23 Cl dzz 44
24 Cl fxxz 47
25 Cl fyyz 52
26 Cl fzzz 54
Symmetry B1 ( 2)
27 H px 4
28 H px 7
29 H dxz 12
30 Cl px 21
31 Cl px 24
32 Cl px 27
33 Cl px 30
34 Cl dxz 35
35 Cl dxz 41
36 Cl fxxx 45
37 Cl fxyy 48
38 Cl fxzz 50
Symmetry B2 ( 3)
39 H py 5
40 H py 8
41 H dyz 14
42 Cl py 22
43 Cl py 25
44 Cl py 28
45 Cl py 31
46 Cl dyz 37
47 Cl dyz 43
48 Cl fxxy 46
49 Cl fyyy 51
50 Cl fyzz 53
Symmetry A2 ( 4)
51 H dxy 11
52 Cl dxy 34
53 Cl dxy 40
54 Cl fxyz 49
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -0.69406517 -1.76413759 -5.88452958
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 254779 ( 23.1% )
HERMIT - Megabytes written: 2.920
Time used in TWOINT is 0.25 seconds
Total CPU time used in HERMIT: 0.30 seconds
Total wall time used in HERMIT: 0.11 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
-104.885108 -10.716483 -8.076622 -2.637295 -0.647419
-0.246759 -0.222224 -0.033630 -0.010608
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 08:27:00 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 54 | 26 12 12 4
@ Number of basis functions 54 | 26 12 12 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -459.222036720 2.46D+00 -4.59D+02 5 2 2 0
Virial theorem: -V/T = 1.999495
@ MULPOP H 0.39; Cl -0.39;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -459.525767462 5.33D-01 -3.04D-01 5 2 2 0
Virial theorem: -V/T = 1.992597
@ MULPOP H 0.13; Cl -0.13;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -459.542108110 1.28D-01 -1.63D-02 5 2 2 0
Virial theorem: -V/T = 1.994384
@ MULPOP H 0.11; Cl -0.11;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -459.543699440 2.54D-02 -1.59D-03 5 2 2 0
Virial theorem: -V/T = 1.994112
@ MULPOP H 0.12; Cl -0.12;
-----------------------------------------------------------------------------
@ 5 -459.543784806 3.54D-03 -8.54D-05 5 2 2 0
Virial theorem: -V/T = 1.994112
@ MULPOP H 0.13; Cl -0.13;
-----------------------------------------------------------------------------
@ 6 -459.543786777 7.19D-04 -1.97D-06 5 2 2 0
Virial theorem: -V/T = 1.994113
@ MULPOP H 0.13; Cl -0.13;
-----------------------------------------------------------------------------
@ 7 -459.543786860 1.43D-04 -8.25D-08 5 2 2 0
Virial theorem: -V/T = 1.994114
@ MULPOP H 0.13; Cl -0.13;
-----------------------------------------------------------------------------
@ 8 -459.543786863 2.51D-05 -3.07D-09 5 2 2 0
Virial theorem: -V/T = 1.994113
@ MULPOP H 0.13; Cl -0.13;
-----------------------------------------------------------------------------
@ 9 -459.543786863 2.73D-06 -5.26D-11 5 2 2 0
Virial theorem: -V/T = 1.994114
@ MULPOP H 0.13; Cl -0.13;
-----------------------------------------------------------------------------
@ 10 -459.543786863 3.40D-07 -6.25D-13 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -459.543786862818 3.40D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.80132039 -10.57189087 -8.05048376 -1.28794550 -0.71066337
0.15337041 0.32219588 0.42819390 0.64737171 0.68265514
1.05318590 1.49497544 1.53224764 1.97545253 2.21391296
2.36304615 2.64008142 3.34084657 3.85430088 4.09437611
4.32176399 4.75271948 5.36228596 8.77685100 9.49409204
2 B1 -8.02663223 -0.49231773 0.42288881 0.59586149 1.23232967
1.72086309 2.13302059 2.39558184 2.80836356 4.07615597
4.38259534 5.70823160
3 B2 -8.02663223 -0.49231773 0.42288881 0.59586149 1.23232967
1.72086309 2.13302059 2.39558184 2.80836356 4.07615597
4.38259534 5.70823160
4 A2 0.64737171 2.21391296 2.36304615 4.09437611
E(LUMO) : 0.15337041 au (symmetry 1)
- E(HOMO) : -0.49231773 au (symmetry 3)
------------------------------------------
gap : 0.64568814 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.112 0.028
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -459.543786862818
@ Nuclear repulsion: 12.142857142857
@ Electronic energy: -471.686644005675
@ Final gradient norm: 0.000000339648
Date and time (Linux) : Thu Jan 16 08:27:00 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 -0.0001 0.0188 0.0495 -1.0141 -0.7684 0.0713 -0.2175
2 H :s -0.0002 -0.0062 -0.0162 0.4441 0.1967 0.5611 -2.3223
3 H :s 0.0000 -0.0057 -0.0182 0.3833 0.2988 3.6423 -1.2519
4 H :pz -0.0000 0.0036 0.0086 -0.0484 -0.0304 -0.0261 -0.0304
5 H :pz -0.0001 0.0024 0.0055 0.0005 0.0013 0.3395 -0.2076
6 H :dxx -0.0000 -0.0005 -0.0009 0.0054 0.0081 0.0233 0.0506
7 H :dyy -0.0000 -0.0005 -0.0009 0.0054 0.0081 0.0233 0.0506
8 H :dzz -0.0000 0.0013 0.0029 -0.0113 -0.0057 0.0238 0.0464
9 Cl :s -1.0000 -0.0010 -0.0004 0.0011 0.0001 0.0025 0.0209
10 Cl :s 0.0003 0.9944 -0.0133 0.0200 0.0042 -0.0180 0.1435
11 Cl :s 0.0011 -0.0056 0.0044 -0.8593 0.4127 -0.3329 0.4038
12 Cl :s 0.0001 0.0029 -0.0087 0.0286 0.0278 0.3882 0.0560
13 Cl :s -0.0003 -0.0060 -0.0011 0.1196 0.1839 -4.8460 2.3693
14 Cl :pz -0.0001 -0.0116 -1.0036 -0.0517 -0.0762 -0.0246 0.0919
15 Cl :pz -0.0004 -0.0028 -0.0208 0.2619 0.6658 0.0172 0.4987
16 Cl :pz 0.0001 0.0030 0.0142 -0.0060 0.0511 0.1143 -0.2364
17 Cl :pz 0.0001 0.0019 0.0106 -0.0754 -0.0717 1.2297 -2.3278
18 Cl :dxx -0.0001 -0.0001 -0.0016 0.0134 0.0221 0.0598 0.0515
19 Cl :dyy -0.0001 -0.0001 -0.0016 0.0134 0.0221 0.0598 0.0515
20 Cl :dzz -0.0001 -0.0001 -0.0027 -0.0176 -0.0260 0.0542 -0.0652
21 Cl :dxx -0.0000 0.0016 -0.0013 0.0038 0.0169 0.3837 0.0111
22 Cl :dyy -0.0000 0.0016 -0.0013 0.0038 0.0169 0.3837 0.0111
23 Cl :dzz -0.0000 0.0016 -0.0012 -0.0243 -0.0254 0.2378 0.0730
24 Cl :fxxz 0.0000 0.0004 0.0022 -0.0029 0.0003 0.0332 -0.0578
25 Cl :fyyz 0.0000 0.0004 0.0022 -0.0029 0.0003 0.0332 -0.0578
26 Cl :fzzz 0.0000 0.0002 0.0019 0.0033 0.0093 0.0383 -0.0647
Orbital 8 9 10 11 12 13 14
1 H :s 0.0048 0.0000 0.4648 -1.2300 1.6556 -2.6323 2.1386
2 H :s -2.0284 -0.0000 2.0809 5.3480 0.5123 4.8085 -1.2559
3 H :s -2.3055 -0.0000 4.1559 0.5787 -2.7265 0.5471 1.8077
4 H :pz 0.0118 0.0000 -0.0331 -0.0986 -0.0393 0.2155 -0.2155
5 H :pz -0.3897 -0.0000 1.0705 -1.1101 -0.1540 1.8301 0.6811
6 H :dxx 0.0220 0.0070 0.0508 -0.0504 0.1210 -0.2392 0.1729
7 H :dyy 0.0220 -0.0070 0.0508 -0.0504 0.1210 -0.2392 0.1729
8 H :dzz 0.0149 -0.0000 0.0221 -0.2608 0.0973 -0.0887 0.0910
9 Cl :s 0.0045 0.0000 -0.0164 -0.0361 0.0839 -0.0539 -0.0787
10 Cl :s 0.1281 0.0000 -0.1772 -0.2653 0.9060 -0.2458 -0.6905
11 Cl :s 0.1074 0.0000 -0.0669 -0.6570 2.9189 -0.1039 -1.9950
12 Cl :s -1.3488 -0.0000 1.3528 0.6263 -3.1014 -1.7995 1.7175
13 Cl :s 8.8154 -0.0000 -11.1843 -2.7018 9.7268 3.0576 -7.4697
14 Cl :pz -1.0688 -0.0000 -0.2383 0.9662 0.6266 -1.8549 -2.9844
15 Cl :pz -4.0624 -0.0000 -1.2533 3.5785 2.4257 -5.8300 -9.4769
16 Cl :pz 1.3950 0.0000 0.5364 -1.4806 -0.6977 3.3070 4.6574
17 Cl :pz 0.8783 0.0000 3.0992 0.1531 -1.6114 2.5883 5.1639
18 Cl :dxx -0.1903 -0.0839 0.2323 0.0983 -0.5774 -0.1560 0.0702
19 Cl :dyy -0.1903 0.0839 0.2323 0.0983 -0.5774 -0.1560 0.0702
20 Cl :dzz -0.2793 -0.0000 0.1335 -0.0088 -0.3652 -0.4974 0.6065
21 Cl :dxx -1.0240 -0.4479 1.3107 0.4768 -2.2047 -1.1447 1.5421
22 Cl :dyy -1.0240 0.4479 1.3107 0.4768 -2.2047 -1.1447 1.5421
23 Cl :dzz -1.0158 -0.0000 0.5387 -0.8798 -2.9351 -0.3725 0.9194
24 Cl :fxxz 0.1177 0.0105 0.1253 -0.1092 0.0291 0.3328 0.6575
25 Cl :fyyz 0.1177 -0.0105 0.1253 -0.1092 0.0291 0.3328 0.6575
26 Cl :fzzz 0.1173 0.0000 0.1524 -0.0072 -0.0041 0.4222 0.5849
Orbital 15
6 H :dxx -0.0508
7 H :dyy 0.0508
18 Cl :dxx -0.6013
19 Cl :dyy 0.6013
21 Cl :dxx 0.4430
22 Cl :dyy -0.4430
24 Cl :fxxz 0.0250
25 Cl :fyyz -0.0250
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px -0.0007 -0.0191 0.0297 0.0015 -0.0656 0.0277 0.1231
2 H :px -0.0004 -0.0337 0.1968 -0.4372 -3.2590 -0.2997 -0.2126
3 H :dxz -0.0006 -0.0065 0.0446 -0.0325 -0.2851 0.0660 -0.1235
4 Cl :px -1.0062 0.0165 1.1970 0.3481 1.1148 4.0108 0.4049
5 Cl :px -0.0226 -0.9304 4.7253 1.3076 4.0138 12.7246 1.2788
6 Cl :px 0.0087 -0.0156 -1.7152 -0.4449 -1.1522 -6.1816 -0.5606
7 Cl :px 0.0105 -0.0270 -3.2960 -0.5566 -0.9740 -5.5458 -0.5096
8 Cl :dxz 0.0008 0.0121 0.0016 0.1664 -0.2305 0.1171 -1.1986
9 Cl :dxz -0.0007 0.0069 0.0421 0.6114 -1.9893 -0.2665 0.7892
10 Cl :fxxx 0.0019 -0.0005 -0.1918 -0.0407 -0.0682 -0.7077 -0.1004
11 Cl :fxyy 0.0019 -0.0005 -0.1918 -0.0407 -0.0682 -0.7077 -0.1004
12 Cl :fxzz 0.0018 -0.0032 -0.2159 -0.0305 0.1319 -0.7871 0.0630
Orbital 8 9 10 11 12
1 H :px -0.0000 -0.2230 -0.5744 -0.6690 2.1008
2 H :px -0.0000 -2.5826 1.2894 0.6557 2.0123
3 H :dxz -0.0000 -0.4392 1.1478 0.2884 1.9483
4 Cl :px 0.0000 1.3623 0.9453 -2.9922 -0.5544
5 Cl :px 0.0000 4.5023 4.1039 -12.1236 -2.5348
6 Cl :px -0.0000 -1.5843 -1.7149 3.7364 -0.6729
7 Cl :px -0.0000 -1.3853 -1.8650 4.7814 0.7319
8 Cl :dxz -0.0000 0.0480 0.2829 -0.1841 1.8412
9 Cl :dxz -0.0000 -1.7142 0.3876 0.2328 1.0347
10 Cl :fxxx -0.2041 -0.3062 -0.4874 0.9674 0.1711
11 Cl :fxyy 0.6124 -0.3062 -0.4874 0.9674 0.1711
12 Cl :fxzz 0.0000 0.8558 -0.3133 1.1374 -0.8535
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py -0.0007 -0.0191 0.0297 0.0015 -0.0656 0.0277 0.1231
2 H :py -0.0004 -0.0337 0.1968 -0.4372 -3.2590 -0.2997 -0.2126
3 H :dyz -0.0006 -0.0065 0.0446 -0.0325 -0.2851 0.0660 -0.1235
4 Cl :py -1.0062 0.0165 1.1970 0.3481 1.1148 4.0108 0.4049
5 Cl :py -0.0226 -0.9304 4.7253 1.3076 4.0138 12.7246 1.2788
6 Cl :py 0.0087 -0.0156 -1.7152 -0.4449 -1.1522 -6.1816 -0.5606
7 Cl :py 0.0105 -0.0270 -3.2960 -0.5566 -0.9740 -5.5458 -0.5096
8 Cl :dyz 0.0008 0.0121 0.0016 0.1664 -0.2305 0.1171 -1.1986
9 Cl :dyz -0.0007 0.0069 0.0421 0.6114 -1.9893 -0.2665 0.7892
10 Cl :fxxy 0.0019 -0.0005 -0.1918 -0.0407 -0.0682 -0.7077 -0.1004
11 Cl :fyyy 0.0019 -0.0005 -0.1918 -0.0407 -0.0682 -0.7077 -0.1004
12 Cl :fyzz 0.0018 -0.0032 -0.2159 -0.0305 0.1319 -0.7871 0.0630
Orbital 8 9 10 11 12
1 H :py 0.0000 -0.2230 -0.5744 -0.6690 2.1008
2 H :py 0.0000 -2.5826 1.2894 0.6557 2.0123
3 H :dyz 0.0000 -0.4392 1.1478 0.2884 1.9483
4 Cl :py -0.0000 1.3623 0.9453 -2.9922 -0.5544
5 Cl :py -0.0000 4.5023 4.1039 -12.1236 -2.5348
6 Cl :py 0.0000 -1.5843 -1.7149 3.7364 -0.6729
7 Cl :py 0.0000 -1.3853 -1.8650 4.7814 0.7319
8 Cl :dyz 0.0000 0.0480 0.2829 -0.1841 1.8412
9 Cl :dyz 0.0000 -1.7142 0.3876 0.2328 1.0347
10 Cl :fxxy 0.6124 -0.3062 -0.4874 0.9674 0.1711
11 Cl :fyyy -0.2041 -0.3062 -0.4874 0.9674 0.1711
12 Cl :fyzz -0.0000 0.8558 -0.3133 1.1374 -0.8535
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy -0.0140 -0.1016 -0.0546 1.3922
2 Cl :dxy 0.1678 -1.2025 0.1519 -0.3945
3 Cl :dxy 0.8958 0.8861 -0.0736 -0.2402
4 Cl :fxyz -0.0210 0.0501 0.9616 0.8448
Total CPU time used in SIRIUS : 0.15 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Thu Jan 16 08:27:00 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 -104.8013
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5719
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0505
Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0266
Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0266
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 : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster MP2 energy : -459.7479278502137845
Iter. 1: Coupled cluster CC2 energy : -459.7479138374288823
Iter. 2: Coupled cluster CC2 energy : -459.7483500518660549
Iter. 3: Coupled cluster CC2 energy : -459.7483973881545012
Iter. 4: Coupled cluster CC2 energy : -459.7483931085291715
Iter. 5: Coupled cluster CC2 energy : -459.7483931410475861
Iter. 6: Coupled cluster CC2 energy : -459.7483932467680461
Iter. 7: Coupled cluster CC2 energy : -459.7483932393136001
CC2 energy converged to within 0.10D-07 is -459.748393239314
Final 2-norm of the CC vector function: 9.99339166D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.5437868628
Total MP2 energy: -459.7479278502
Total CC2 energy: -459.7483932393
+--------------------------------------------+
! 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: 4491
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 43
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5870064537 15.9732581454
2 0.6183630746 16.8265152049
3 0.6644259847 18.0799507479
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.161386785613217
@@ 1 2 -459.130030164688549
@@ 1 3 -459.083967254643710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0763 %
Double Excitation Contribution : 3.9237 %
||T1||/||T2|| : 4.9483
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 | 22 | | 0.969476 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.066345 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.061102 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.049002 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.061102 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.049002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.196037
Printed all double excitations greater than 0.039617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0213 %
Double Excitation Contribution : 1.9787 %
||T1||/||T2|| : 7.0383
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 | 43 | | 0.695524 |
| 3 3 | 1 1 | 53 | | -0.695524 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.042095 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.042095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198011
Printed all double excitations greater than 0.028134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2643 %
Double Excitation Contribution : 2.7357 %
||T1||/||T2|| : 5.9627
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 | 23 | | 0.670312 |
| 2 2 | 1 1 | 43 | | 0.461622 |
| 2 2 | 2 1 | 44 | | -0.198482 |
| 3 3 | 1 1 | 53 | | 0.461622 |
| 3 3 | 2 1 | 54 | | -0.198482 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | -0.033540 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | -0.043898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197245
Printed all double excitations greater than 0.033080
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8920
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 43
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5605855023 15.2543074862
2 0.5835682489 15.8796998330
3 0.5986913376 16.2912200105
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.187807736993761
@@ 1 2 -459.164824990433658
@@ 1 3 -459.149701901718856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4242 %
Double Excitation Contribution (+/-): 0.1893 % / 0.3864 %
||T1||/||T2|| : 13.1409
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 | 22 | | 0.557427 |
| 2 2 | 1 1 | 43 | | 0.546735 |
| 3 3 | 1 1 | 53 | | 0.546735 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.016062 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.016147 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.016147 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.019453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.199423
Printed all double excitations greater than 0.015176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0297 %
Double Excitation Contribution (+/-): 0.2454 % / 0.7249 %
||T1||/||T2|| : 10.1026
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 | 22 | | 0.750092 |
| 2 2 | 1 1 | 43 | | -0.311612 |
| 2 2 | 2 1 | 44 | | 0.279150 |
| 3 3 | 1 1 | 53 | | -0.311612 |
| 3 3 | 2 1 | 54 | | 0.279150 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.022101 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.024372 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.024372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.199027
Printed all double excitations greater than 0.019701
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3880 %
Double Excitation Contribution (+/-): 0.1500 % / 0.4620 %
||T1||/||T2|| : 12.7431
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 | 43 | | 0.690817 |
| 3 3 | 1 1 | 53 | | -0.690817 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (-) 1421 | -0.030641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.199387
Printed all double excitations greater than 0.015647
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3953139499 10.7570397730
2 0.5005777602 13.6214137590
3 0.6055938964 16.4790481913
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.353079289460709
@@ 2 2 -459.247815479142162
@@ 2 3 -459.142799342870262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2794 %
Double Excitation Contribution : 2.7206 %
||T1||/||T2|| : 5.9796
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 | 21 | | 0.977411 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | -0.035132 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.075388 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.057638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.197261
Printed all double excitations greater than 0.032989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7913 %
Double Excitation Contribution : 2.2087 %
||T1||/||T2|| : 6.6540
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 | 22 | | 0.931540 |
| 1 2 | 3 1 | 23 | | 0.244982 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.041907 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.034630 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.045334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.197779
Printed all double excitations greater than 0.029723
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3521 %
Double Excitation Contribution : 2.6479 %
||T1||/||T2|| : 6.0635
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 | 22 | | -0.274863 |
| 1 2 | 3 1 | 23 | | 0.930632 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.060478 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.032909 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.040195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.197334
Printed all double excitations greater than 0.032545
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3846950010 10.4680834750
2 0.4569573750 12.4344426992
3 0.5875235552 15.9873291929
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.363698238345989
@@ 2 2 -459.291435864296773
@@ 2 3 -459.160869684115255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1790 %
Double Excitation Contribution (+/-): 0.2257 % / 0.5953 %
||T1||/||T2|| : 10.9908
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 | 21 | | 0.979067 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.030839 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.022350 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.028412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199177
Printed all double excitations greater than 0.018122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4804 %
Double Excitation Contribution (+/-): 0.1204 % / 0.3991 %
||T1||/||T2|| : 13.8374
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 | 22 | | 0.891457 |
| 1 2 | 3 1 | 23 | | 0.355707 |
| 1 2 | 5 1 | 25 | | 0.206473 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.014882 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.019420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.014416
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2567 %
Double Excitation Contribution (+/-): 0.1888 % / 0.5545 %
||T1||/||T2|| : 11.5560
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 | 22 | | -0.391601 |
| 1 2 | 3 1 | 23 | | 0.895243 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.020014 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.017598 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.017877 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.019635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199255
Printed all double excitations greater than 0.017243
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3953139499 10.7570397730
2 0.5005777602 13.6214137590
3 0.6055938964 16.4790481913
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.353079289460709
@@ 3 2 -459.247815479142162
@@ 3 3 -459.142799342870319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2794 %
Double Excitation Contribution : 2.7206 %
||T1||/||T2|| : 5.9796
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 | 25 | | 0.977411 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.057638 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.075388 |
| 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | -0.035132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.197261
Printed all double excitations greater than 0.032989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7913 %
Double Excitation Contribution : 2.2087 %
||T1||/||T2|| : 6.6540
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 | 26 | | 0.931540 |
| 1 3 | 3 1 | 27 | | 0.244982 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.034630 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.041907 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.045334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.197779
Printed all double excitations greater than 0.029723
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3521 %
Double Excitation Contribution : 2.6479 %
||T1||/||T2|| : 6.0635
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 | 26 | | -0.274863 |
| 1 3 | 3 1 | 27 | | 0.930632 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.032909 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.040195 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.060478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.197334
Printed all double excitations greater than 0.032545
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3846950010 10.4680834750
2 0.4569573750 12.4344426992
3 0.5875235552 15.9873291929
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.363698238345989
@@ 3 2 -459.291435864296773
@@ 3 3 -459.160869684115255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1790 %
Double Excitation Contribution (+/-): 0.2257 % / 0.5953 %
||T1||/||T2|| : 10.9908
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 | 25 | | 0.979067 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.028412 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.030839 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.022350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199177
Printed all double excitations greater than 0.018122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4804 %
Double Excitation Contribution (+/-): 0.1204 % / 0.3991 %
||T1||/||T2|| : 13.8374
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 | 26 | | 0.891457 |
| 1 3 | 3 1 | 27 | | 0.355707 |
| 1 3 | 5 1 | 29 | | 0.206473 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.014882 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.019420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.014416
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2567 %
Double Excitation Contribution (+/-): 0.1888 % / 0.5545 %
||T1||/||T2|| : 11.5560
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 | 26 | | -0.391601 |
| 1 3 | 3 1 | 27 | | 0.895243 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.017877 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.017598 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.019635 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.020014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199255
Printed all double excitations greater than 0.017243
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3789
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6183629987 16.8265131385
2 0.6210079884 16.8984869710
3 0.6786506884 18.4670246277
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.130030240624706
@@ 4 2 -459.127385250869850
@@ 4 3 -459.069742550865442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6003 %
Double Excitation Contribution : 2.3997 %
||T1||/||T2|| : 6.3774
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 | 19 | | 0.694027 |
| 3 2 | 1 1 | 9 | | 0.694031 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044700 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.039310 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.039310 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197586
Printed all double excitations greater than 0.030982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7286 %
Double Excitation Contribution : 2.2714 %
||T1||/||T2|| : 6.5593
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 | 19 | | -0.690851 |
| 3 2 | 1 1 | 9 | | 0.690853 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.036527 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.036527 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.036527 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.036527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.197716
Printed all double excitations greater than 0.030143
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9664 %
Double Excitation Contribution : 2.0336 %
||T1||/||T2|| : 6.9407
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 | 20 | | 0.692352 |
| 3 2 | 2 1 | 10 | | -0.692321 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.008853 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.008853 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.010229 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.010230 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.010193 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | 0.007206 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.025996 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.010828 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | -0.011686 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | 0.020602 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.010670 |
| 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | -0.006957 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.025997 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.006957 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.005803 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | 0.015377 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.020603 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.015377 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.025997 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.020605 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.006958 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.015377 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.010194 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.010829 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | -0.007206 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | 0.011687 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.025998 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | 0.020606 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.010671 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.005804 |
| 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | -0.006958 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | 0.015377 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.009722 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | 0.009723 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | 0.009722 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | 1374 | -0.006066 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | 0.011896 |
| 4 1 2 2 | 4 15 1 1 | 24 35 | 1554 | 0.007366 |
| 4 1 2 2 | 4 16 1 1 | 24 36 | 1599 | -0.005855 |
| 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | -0.006066 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.011895 |
| 1 1 3 2 | 8 1 1 1 | 32 21 | 932 | -0.005855 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | 944 | 0.007366 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | 1032 | -0.007366 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.009723 |
| 1 1 3 2 | 3 8 1 1 | 27 28 | 1242 | -0.006066 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | 0.011896 |
| 1 1 3 2 | 7 8 1 1 | 31 28 | 1246 | -0.007366 |
| 1 1 3 2 | 8 8 1 1 | 32 28 | 1247 | -0.005856 |
| 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | 0.006066 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.011896 |
| 1 1 3 2 | 18 16 1 1 | 42 36 | 1617 | 0.005855 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.008853 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.007772 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.010900 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.014323 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.009523 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | 0.008853 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | 0.010179 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.018912 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | 0.008863 |
| 4 1 1 1 | 2 8 2 2 | 6 29 | 2815 | -0.006600 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.014322 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.012580 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.007772 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.014092 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.011552 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.012505 |
| 3 1 2 1 | 3 7 1 2 | 11 28 | 2792 | -0.006378 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.009690 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | -0.007194 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.012505 |
| 3 1 2 1 | 8 12 1 2 | 16 33 | 2937 | -0.006817 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.007776 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.014325 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.012579 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.008853 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.006167 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.006305 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.012578 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | -0.007188 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.006892 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | 0.005710 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.012505 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.008251 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.009310 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.012698 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.012505 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | -0.007549 |
| 2 1 3 1 | 8 11 1 2 | 26 32 | 2919 | -0.005914 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.010483 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.007776 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.010899 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.006167 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.014324 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.009524 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | 0.007188 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | 0.008853 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.011553 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.012505 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.006893 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.008252 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.009311 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | -0.010180 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.012700 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.009691 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | -0.005711 |
| 3 2 2 2 | 7 8 1 1 | 15 50 | 3412 | 0.006378 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | 0.007194 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | -0.008864 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.006305 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.012580 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.012505 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.014094 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.018914 |
| 2 2 3 2 | 2 9 1 1 | 20 51 | 3445 | 0.006601 |
| 4 3 1 3 | 2 3 1 1 | 2 55 | 3539 | 0.005914 |
| 4 3 1 3 | 2 4 1 1 | 2 56 | 3567 | 0.006817 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.012505 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.012505 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | 0.007549 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.010483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197956
Printed all double excitations greater than 0.005704
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7550
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5986915996 16.2912271397
2 0.6228314399 16.9481056105
3 0.6451271320 17.5548022544
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.149701639726004
@@ 4 2 -459.125561799364220
@@ 4 3 -459.103266107268496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3880 %
Double Excitation Contribution (+/-): 0.1501 % / 0.4620 %
||T1||/||T2|| : 12.7432
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 | 19 | | 0.690816 |
| 3 2 | 1 1 | 9 | | 0.690816 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.016648 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.016648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.199387
Printed all double excitations greater than 0.015647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2864 %
Double Excitation Contribution (+/-): 0.1540 % / 0.5597 %
||T1||/||T2|| : 11.7951
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 | 19 | | -0.697723 |
| 3 2 | 1 1 | 9 | | 0.697723 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.021231 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.021231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199285
Printed all double excitations greater than 0.016896
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5474 %
Double Excitation Contribution (+/-): 0.1006 % / 0.3521 %
||T1||/||T2|| : 14.8298
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 | 20 | | 0.688694 |
| 3 2 | 2 1 | 10 | | 0.688694 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004464 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | 0.004464 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005091 |
| 3 2 1 1 | 5 2 2 1 | 15 2 | (-) 60 | 0.002761 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005091 |
| 3 2 1 1 | 2 5 1 2 | 2 15 | (-) 632 | -0.002761 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.005070 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | (-) 68 | 0.002813 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | -0.006309 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.003110 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | 0.004618 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | -0.004311 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.011910 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | -0.003293 |
| 1 2 3 1 | 4 2 1 2 | 28 12 | (-) 523 | 0.003872 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | (-) 526 | -0.003499 |
| 1 2 3 1 | 8 2 1 2 | 32 12 | (-) 527 | -0.002700 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | 0.003845 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | -0.008509 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | -0.006826 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | -0.004311 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.011910 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | 0.003846 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | 0.008509 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | 0.003293 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | 0.006826 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.005070 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | (-) 1172 | -0.002813 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.003111 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | -0.006309 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | 0.004618 |
| 3 1 1 2 | 2 12 2 1 | 12 32 | (-) 1407 | -0.003872 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | (-) 1542 | -0.003499 |
| 3 1 1 2 | 2 16 2 1 | 12 36 | (-) 1587 | 0.002699 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | (-) 923 | -0.002955 |
| 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | 0.004646 |
| 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | -0.003015 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | -0.005143 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | -0.004111 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | -0.003015 |
| 4 1 2 2 | 2 8 1 1 | 22 28 | (+) 1237 | -0.003041 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | -0.006228 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | -0.005143 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | (-) 1374 | 0.003016 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | (+) 1419 | 0.005622 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | -0.005725 |
| 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | -0.003930 |
| 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | -0.003435 |
| 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | -0.003640 |
| 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | 0.002955 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | (-) 928 | -0.002942 |
| 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | 0.004770 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003516 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003516 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | (-) 1212 | 0.002955 |
| 1 1 3 2 | 3 8 1 1 | 27 28 | (-) 1242 | 0.003016 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | -0.005725 |
| 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | 0.003640 |
| 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | 0.002955 |
| 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | 0.004646 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | (-) 1437 | 0.002942 |
| 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | -0.003507 |
| 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | 0.004770 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.004090 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | -0.003404 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | -0.005484 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | -0.007025 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.004656 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | (+) 2615 | 0.003056 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | 0.004363 |
| 4 1 1 1 | 1 2 1 2 | 1 23 | (+) 2642 | -0.002839 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | (+) 2671 | -0.003111 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | 0.004871 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | 0.007537 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | (-) 2812 | 0.003626 |
| 3 1 2 1 | 7 19 1 1 | 15 19 | (-) 2544 | -0.003048 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.003921 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | 0.004647 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | -0.004703 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | 0.008033 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | 0.003889 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.004164 |
| 3 1 2 1 | 3 7 1 2 | 11 28 | (-) 2792 | -0.003001 |
| 3 1 2 1 | 4 7 1 2 | 12 28 | (-) 2793 | 0.002766 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.004817 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | -0.003560 |
| 3 1 2 1 | 8 12 1 2 | 16 33 | (-) 2937 | -0.003078 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.003921 |
| 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | -0.004703 |
| 2 1 3 1 | 3 20 1 1 | 21 20 | (+) 2578 | 0.003006 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.002969 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.003063 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005283 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.003569 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | 0.006144 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | -0.003602 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | 0.002692 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | 0.005227 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.006163 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | -0.003437 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | 0.003922 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | -0.003453 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | 0.004397 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | 0.005781 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | -0.003690 |
| 2 1 3 1 | 8 11 1 2 | 26 32 | (-) 2919 | -0.002851 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004104 |
| 2 1 3 1 | 1 20 1 2 | 19 41 | (-) 3164 | -0.003048 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.004089 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | -0.003404 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.002969 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | 0.005484 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | 0.007025 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.004656 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | -0.003602 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | (+) 3235 | -0.003056 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | -0.004363 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | 0.003889 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.004164 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | -0.003437 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | 0.003922 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | -0.003453 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | 0.004397 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | (+) 3291 | -0.003111 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | 0.004871 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | 0.005781 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (+) 3432 | -0.003006 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.004817 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | -0.004647 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | 0.002692 |
| 3 2 2 2 | 7 8 1 1 | 15 50 | (-) 3412 | -0.003001 |
| 3 2 2 2 | 8 8 1 1 | 16 50 | (-) 3413 | 0.002766 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | -0.003560 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | (-) 3442 | 0.003626 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.003063 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005283 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | -0.003569 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.006144 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.006163 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | 0.008033 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | -0.005227 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | 0.007537 |
| 4 3 1 3 | 2 3 1 1 | 2 55 | (-) 3539 | -0.002851 |
| 4 3 1 3 | 2 4 1 1 | 2 56 | (-) 3567 | -0.003078 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | -0.003690 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (+) 3557 | 0.002839 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.199547
Printed all double excitations greater than 0.002691
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster RSTAR energy : -459.7483932393136001
Iter. 1: Coupled cluster CCSD energy : -459.7640727841019839
Iter. 2: Coupled cluster CCSD energy : -459.7679337753929758
Iter. 3: Coupled cluster CCSD energy : -459.7679095025636684
Iter. 4: Coupled cluster CCSD energy : -459.7678998089774609
Iter. 5: Coupled cluster CCSD energy : -459.7678986652057347
Iter. 6: Coupled cluster CCSD energy : -459.7678992537459521
Iter. 7: Coupled cluster CCSD energy : -459.7678994983326106
Iter. 8: Coupled cluster CCSD energy : -459.7678994643832766
Iter. 9: Coupled cluster CCSD energy : -459.7678994659349314
CCSD energy converged to within 0.10D-07 is -459.767899465935
Final 2-norm of the CC vector function: 2.21269583D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.5437868628
Total RSTAR energy: -459.7483932393
Total CCSD energy: -459.7678994659
+--------------------------------------------+
! 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: 4491
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 0.5792262470 15.7615479508
2 0.6134004652 16.6914757345
3 0.6564177109 17.8620345331
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.188673218966244
@@ 1 2 -459.154499000685234
@@ 1 3 -459.111481755049965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1315 %
Double Excitation Contribution : 5.8685 %
||T1||/||T2|| : 4.0050
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 | 22 | | 0.959207 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.076563 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.062121 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.062408 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.062121 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.062408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.194043
Printed all double excitations greater than 0.048450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9043 %
Double Excitation Contribution : 3.0957 %
||T1||/||T2|| : 5.5949
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 | 43 | | 0.691704 |
| 3 3 | 1 1 | 53 | | -0.691704 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.052858 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.052858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.196880
Printed all double excitations greater than 0.035189
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3199 %
Double Excitation Contribution : 4.6801 %
||T1||/||T2|| : 4.5130
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 | 23 | | 0.687723 |
| 2 2 | 1 1 | 43 | | 0.433427 |
| 2 2 | 2 1 | 44 | | -0.204027 |
| 3 3 | 1 1 | 53 | | 0.433427 |
| 3 3 | 2 1 | 54 | | -0.204027 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | -0.046894 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | -0.045548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.195264
Printed all double excitations greater than 0.043267
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8920
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 0.5577834207 15.1780589666
2 0.5776612021 15.7189609129
3 0.5956249142 16.2077783852
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.210116045236418
@@ 1 2 -459.190238263859101
@@ 1 3 -459.172274551738496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1004 %
Double Excitation Contribution (+/-): 0.2299 % / 0.6697 %
||T1||/||T2|| : 10.4959
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 | 22 | | 0.640445 |
| 2 2 | 1 1 | 43 | | 0.501479 |
| 3 3 | 1 1 | 53 | | 0.501479 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.021674 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.019644 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.021298 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.019644 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.021298 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.021822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.199098
Printed all double excitations greater than 0.018969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7068 %
Double Excitation Contribution (+/-): 0.2439 % / 1.0493 %
||T1||/||T2|| : 8.7365
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 | 22 | | 0.685532 |
| 1 1 | 2 2 | 23 | | 0.216688 |
| 2 2 | 1 1 | 43 | | -0.381051 |
| 2 2 | 2 1 | 44 | | 0.268327 |
| 3 3 | 1 1 | 53 | | -0.381051 |
| 3 3 | 2 1 | 54 | | 0.268327 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.023914 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.024568 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.024568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198703
Printed all double excitations greater than 0.022744
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1412 %
Double Excitation Contribution (+/-): 0.1459 % / 0.7129 %
||T1||/||T2|| : 10.7446
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 | 43 | | 0.689444 |
| 3 3 | 1 1 | 53 | | -0.689444 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (-) 1421 | -0.037426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.199139
Printed all double excitations greater than 0.018534
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
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 0.3934442736 10.7061632937
2 0.4963128226 13.5053589035
3 0.6001115189 16.3298651104
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.374455192352741
@@ 2 2 -459.271586643357750
@@ 2 3 -459.167787947005422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4334 %
Double Excitation Contribution : 3.5666 %
||T1||/||T2|| : 5.1998
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 | 21 | | 0.972432 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.085125 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.060203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.196401
Printed all double excitations greater than 0.037771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6210 %
Double Excitation Contribution : 3.3790 %
||T1||/||T2|| : 5.3474
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 | 22 | | 0.924373 |
| 1 2 | 3 1 | 23 | | 0.244990 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.051875 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.037597 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.056666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.196592
Printed all double excitations greater than 0.036764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9620 %
Double Excitation Contribution : 4.0380 %
||T1||/||T2|| : 4.8749
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 | 22 | | -0.274661 |
| 1 2 | 3 1 | 23 | | 0.922183 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.075494 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.040517 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.045105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.195920
Printed all double excitations greater than 0.040190
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
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 0.3830007668 10.4219810188
2 0.4542073040 12.3596094607
3 0.5833496829 15.8737523513
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.384898699109499
@@ 2 2 -459.313692161914048
@@ 2 3 -459.184549782991610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9886 %
Double Excitation Contribution (+/-): 0.2173 % / 0.7941 %
||T1||/||T2|| : 9.8932
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 | 21 | | 0.977365 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.035007 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.022029 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.030739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198986
Printed all double excitations greater than 0.020113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2588 %
Double Excitation Contribution (+/-): 0.1238 % / 0.6174 %
||T1||/||T2|| : 11.5719
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 | 22 | | 0.889949 |
| 1 2 | 3 1 | 23 | | 0.355774 |
| 1 2 | 5 1 | 25 | | 0.208382 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.024060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199257
Printed all double excitations greater than 0.017219
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9615 %
Double Excitation Contribution (+/-): 0.1907 % / 0.8478 %
||T1||/||T2|| : 9.7619
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 | 22 | | -0.391016 |
| 1 2 | 3 1 | 23 | | 0.893536 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.024599 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.020493 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.023264 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.023018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198959
Printed all double excitations greater than 0.020381
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
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 0.3934442736 10.7061632937
2 0.4963128226 13.5053589035
3 0.6001115189 16.3298651104
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.374455192352741
@@ 3 2 -459.271586643357750
@@ 3 3 -459.167787947005422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4334 %
Double Excitation Contribution : 3.5666 %
||T1||/||T2|| : 5.1998
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 | 25 | | 0.972432 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.060203 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.085125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.196401
Printed all double excitations greater than 0.037771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6210 %
Double Excitation Contribution : 3.3790 %
||T1||/||T2|| : 5.3474
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 | 26 | | 0.924373 |
| 1 3 | 3 1 | 27 | | 0.244990 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.037597 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.051875 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.056666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.196592
Printed all double excitations greater than 0.036764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9620 %
Double Excitation Contribution : 4.0380 %
||T1||/||T2|| : 4.8749
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 | 26 | | -0.274661 |
| 1 3 | 3 1 | 27 | | 0.922183 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.040517 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.045105 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.075494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.195920
Printed all double excitations greater than 0.040190
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
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 0.3830007668 10.4219810188
2 0.4542073040 12.3596094607
3 0.5833496829 15.8737523513
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.384898699109499
@@ 3 2 -459.313692161914048
@@ 3 3 -459.184549782991610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9886 %
Double Excitation Contribution (+/-): 0.2173 % / 0.7941 %
||T1||/||T2|| : 9.8932
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 | 25 | | 0.977365 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.030739 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.035007 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.022029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198986
Printed all double excitations greater than 0.020113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2588 %
Double Excitation Contribution (+/-): 0.1238 % / 0.6174 %
||T1||/||T2|| : 11.5719
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 | 26 | | 0.889949 |
| 1 3 | 3 1 | 27 | | 0.355774 |
| 1 3 | 5 1 | 29 | | 0.208382 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.024060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199257
Printed all double excitations greater than 0.017219
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9615 %
Double Excitation Contribution (+/-): 0.1907 % / 0.8478 %
||T1||/||T2|| : 9.7619
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 | 26 | | -0.391016 |
| 1 3 | 3 1 | 27 | | 0.893536 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.023264 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.020493 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.023018 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.024599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198959
Printed all double excitations greater than 0.020381
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3789
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 0.6134004607 16.6914756095
2 0.6158079695 16.7569872569
3 0.6711912986 18.2640443051
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.154499005278581
@@ 4 2 -459.152091496461594
@@ 4 3 -459.096708167316308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2402 %
Double Excitation Contribution : 3.7598 %
||T1||/||T2|| : 5.0594
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 | 19 | | 0.689330 |
| 3 2 | 1 1 | 9 | | 0.689330 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.057731 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.047621 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.047621 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.057731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.196204
Printed all double excitations greater than 0.038780
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4351 %
Double Excitation Contribution : 3.5649 %
||T1||/||T2|| : 5.2011
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 | 19 | | -0.685744 |
| 3 2 | 1 1 | 9 | | 0.685744 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044601 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.044601 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.044601 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.044601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196403
Printed all double excitations greater than 0.037762
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5170 %
Double Excitation Contribution : 3.4830 %
||T1||/||T2|| : 5.2641
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 | 20 | | 0.686849 |
| 3 2 | 2 1 | 10 | | -0.686848 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009676 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009676 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.009566 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.009566 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.012919 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | 0.009324 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.032723 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.015659 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | -0.015152 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | 0.028663 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.014509 |
| 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | -0.009591 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.032723 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009591 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.009167 |
| 1 2 3 1 | 2 2 1 2 | 26 12 | 521 | -0.007513 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | 0.019031 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.028663 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.019030 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.032723 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.028663 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009591 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.019030 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.012919 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.015659 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | -0.009324 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | 0.015152 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.032723 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | 0.028663 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.014509 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.009167 |
| 3 1 1 2 | 2 10 2 1 | 12 30 | 1317 | 0.007513 |
| 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | -0.009591 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | 0.019030 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.008045 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.014866 |
| 4 1 2 2 | 4 5 1 1 | 24 25 | 1104 | 0.008044 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | 0.014866 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | 1236 | 0.008045 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | 0.014866 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | 1374 | -0.008137 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | 0.014351 |
| 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | -0.008137 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.014351 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.008044 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.014866 |
| 1 1 3 2 | 3 8 1 1 | 27 28 | 1242 | -0.008137 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | 0.014351 |
| 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | 0.008137 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.014351 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 2141 | -0.007542 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.011885 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.008897 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.017408 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.021794 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.013449 |
| 4 1 1 1 | 4 21 2 1 | 8 21 | 2593 | -0.007542 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | 0.011885 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | 0.011598 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.021967 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | 0.008615 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.021794 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.021862 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.008897 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.022384 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.017170 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.018102 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.010523 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | -0.007670 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.018102 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.008897 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.021794 |
| 2 1 3 1 | 4 4 1 1 | 22 4 | 2131 | 0.007542 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.021862 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.011885 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.010157 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.011541 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.021862 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | -0.010596 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.010277 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | 2638 | 0.007728 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.018102 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.009452 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.009883 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.012525 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.018102 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | -0.008247 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.011832 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.008897 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.017408 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.010157 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.021794 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.013449 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | 0.010596 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | 0.011885 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.017170 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.018102 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.010277 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.009452 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.009883 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | -0.011598 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.012525 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.010523 |
| 3 2 2 2 | 4 1 1 1 | 12 43 | 3213 | -0.007542 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | 0.007670 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | -0.008615 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.011541 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.021862 |
| 2 2 3 2 | 1 2 1 1 | 19 44 | 3248 | -0.007728 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.018102 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.022384 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.021967 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.018102 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.018102 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | 0.008247 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.011832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196486
Printed all double excitations greater than 0.007465
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7550
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 0.5956229326 16.2077244639
2 0.6170738522 16.7914336792
3 0.6411272344 17.4459595014
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.172276533311106
@@ 4 2 -459.150825613695474
@@ 4 3 -459.126772231584425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1412 %
Double Excitation Contribution (+/-): 0.1459 % / 0.7129 %
||T1||/||T2|| : 10.7442
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 | 19 | | 0.689443 |
| 3 2 | 1 1 | 9 | | 0.689443 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.020566 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.020566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199139
Printed all double excitations greater than 0.018535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9195 %
Double Excitation Contribution (+/-): 0.1583 % / 0.9222 %
||T1||/||T2|| : 9.5681
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 | 19 | | -0.696961 |
| 3 2 | 1 1 | 9 | | 0.696961 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.027278 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.027278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198917
Printed all double excitations greater than 0.020790
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2911 %
Double Excitation Contribution (+/-): 0.1070 % / 0.6019 %
||T1||/||T2|| : 11.8349
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 | 20 | | 0.687902 |
| 3 2 | 2 1 | 10 | | 0.687902 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004949 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | 0.004949 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005484 |
| 3 2 1 1 | 5 2 2 1 | 15 2 | (-) 60 | 0.003483 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005484 |
| 3 2 1 1 | 2 5 1 2 | 2 15 | (-) 632 | -0.003483 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.006644 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | -0.006939 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | (-) 517 | -0.003373 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.004820 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | 0.004884 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | -0.004218 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.016281 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | -0.004732 |
| 1 2 3 1 | 4 2 1 2 | 28 12 | (-) 523 | 0.004362 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | 0.004401 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | -0.013201 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | -0.008841 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | -0.004218 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.016281 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | 0.004401 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | 0.013201 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | 0.004732 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | 0.008841 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.006644 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | (-) 1137 | 0.003373 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.004820 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | -0.006939 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | 0.004884 |
| 3 1 1 2 | 2 12 2 1 | 12 32 | (-) 1407 | -0.004362 |
| 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | 0.004721 |
| 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | -0.004618 |
| 4 1 2 2 | 4 6 1 1 | 24 26 | (-) 1149 | -0.003660 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | -0.007878 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | -0.004296 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | -0.004618 |
| 4 1 2 2 | 2 8 1 1 | 22 28 | (+) 1237 | -0.004586 |
| 4 1 2 2 | 2 8 1 1 | 22 28 | (-) 1237 | -0.003660 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | -0.006457 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | -0.007878 |
| 4 1 2 2 | 4 10 1 1 | 24 30 | (-) 1329 | 0.003534 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | (-) 1374 | 0.004196 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | (+) 1419 | 0.005305 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | -0.007137 |
| 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | -0.004181 |
| 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | -0.003580 |
| 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | -0.003993 |
| 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | 0.003699 |
| 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | 0.005224 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003490 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003490 |
| 1 1 3 2 | 2 8 1 1 | 26 28 | (-) 1241 | 0.003534 |
| 1 1 3 2 | 3 8 1 1 | 27 28 | (-) 1242 | 0.004196 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | -0.007137 |
| 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | 0.003993 |
| 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | 0.003699 |
| 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | 0.004721 |
| 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | -0.003665 |
| 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | 0.005224 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.004865 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | -0.004682 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | -0.005958 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | -0.011284 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.006796 |
| 4 1 1 1 | 4 21 2 1 | 8 21 | (-) 2593 | -0.003805 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | (+) 2615 | 0.003384 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | 0.006105 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | 0.005845 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | 0.008460 |
| 3 1 2 1 | 7 19 1 1 | 15 19 | (-) 2544 | -0.003430 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.004608 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | 0.003639 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | -0.007173 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | 0.012350 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | 0.005394 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.005754 |
| 3 1 2 1 | 4 7 1 2 | 12 28 | (-) 2793 | 0.003418 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.005405 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | -0.003936 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | (-) 2875 | -0.003526 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.004608 |
| 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | -0.007173 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.004909 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.005482 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005357 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.004422 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | 0.011288 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | -0.005383 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | 0.005608 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (-) 2638 | 0.003824 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.009138 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | -0.003435 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | 0.004702 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | -0.003416 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | 0.005034 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | 0.006066 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | -0.004382 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004333 |
| 2 1 3 1 | 1 20 1 2 | 19 41 | (-) 3164 | -0.003430 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.004865 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | -0.004682 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.004909 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | 0.005958 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | 0.011284 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.006796 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | -0.005383 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | (+) 3235 | -0.003384 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | -0.006105 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | 0.005394 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.005754 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | -0.003435 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | 0.004702 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | -0.003416 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | 0.005034 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | 0.005845 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | 0.006066 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.005405 |
| 3 2 2 2 | 4 1 1 1 | 12 43 | (-) 3213 | 0.003805 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | -0.003639 |
| 3 2 2 2 | 8 8 1 1 | 16 50 | (-) 3413 | 0.003418 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | -0.003936 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.005482 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005357 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | -0.004422 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.011288 |
| 2 2 3 2 | 1 2 1 1 | 19 44 | (-) 3248 | 0.003824 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.009138 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | 0.012350 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | -0.005608 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | 0.008460 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | (-) 3505 | -0.003526 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | -0.004382 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199290
Printed all double excitations greater than 0.003368
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster RSTAR energy : -459.7678994659349314
Iter. 1: Coupled cluster CC3 energy : -459.7746204858773353
Iter. 2: Coupled cluster CC3 energy : -459.7750118310588618
Iter. 3: Coupled cluster CC3 energy : -459.7750826305328360
Iter. 4: Coupled cluster CC3 energy : -459.7750842035361529
Iter. 5: Coupled cluster CC3 energy : -459.7750837221257711
Iter. 6: Coupled cluster CC3 energy : -459.7750838368132236
Iter. 7: Coupled cluster CC3 energy : -459.7750838621512912
Iter. 8: Coupled cluster CC3 energy : -459.7750838592737637
CC3 energy converged to within 0.10D-07 is -459.775083859274
Final 2-norm of the CC vector function: 2.53574617D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.5437868628
Total RSTAR energy: -459.7678994659
Total CC3 energy: -459.7750838593
+--------------------------------------------+
! 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: 4491
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= 0.656418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5763553091 15.6834257564
2 0.6114840444 16.6393272705
3 0.6542732922 17.8036819321
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.198728550211172
@@ 1 2 -459.163599814872271
@@ 1 3 -459.120810567085016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7515 %
Double Excitation Contribution : 7.2485 %
||T1||/||T2|| : 3.5771
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 | 22 | | 0.952107 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.085549 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.072514 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.070502 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.072514 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.070502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.192615
Printed all double excitations greater than 0.053846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4536 %
Double Excitation Contribution : 3.5464 %
||T1||/||T2|| : 5.2152
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 | 43 | | 0.690357 |
| 3 3 | 1 1 | 53 | | -0.690357 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056907 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196422
Printed all double excitations greater than 0.037664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5364 %
Double Excitation Contribution : 5.4636 %
||T1||/||T2|| : 4.1597
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 | 23 | | 0.674099 |
| 2 2 | 1 1 | 43 | | 0.444064 |
| 2 2 | 2 1 | 44 | | -0.196688 |
| 3 3 | 1 1 | 53 | | 0.444064 |
| 3 3 | 2 1 | 54 | | -0.196688 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | -0.050691 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | -0.053105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.194460
Printed all double excitations greater than 0.046749
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= 0.654273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576356 15.683444
2 0.611485 16.639366
3 0.654275 17.803717
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.120809278758827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7515 %
Double Excitation Contribution : 7.2485 %
||T1||/||T2|| : 3.5771
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 | 22 | | 0.952107 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.085549 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.072514 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.070502 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.072514 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.070502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.192615
Printed all double excitations greater than 0.053846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4536 %
Double Excitation Contribution : 3.5464 %
||T1||/||T2|| : 5.2152
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 | 43 | | 0.690357 |
| 3 3 | 1 1 | 53 | | -0.690357 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056907 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196422
Printed all double excitations greater than 0.037664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5364 %
Double Excitation Contribution : 5.4636 %
||T1||/||T2|| : 4.1597
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 | 23 | | 0.674099 |
| 2 2 | 1 1 | 43 | | 0.444064 |
| 2 2 | 2 1 | 44 | | -0.196688 |
| 3 3 | 1 1 | 53 | | 0.444064 |
| 3 3 | 2 1 | 54 | | -0.196688 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | -0.050691 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | -0.053105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.194460
Printed all double excitations greater than 0.046749
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= 0.611485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576404 15.684755
2 0.611536 16.640736
Converged root to diff. -0.000050 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.163548033788913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7767 %
Double Excitation Contribution : 7.2233 %
||T1||/||T2|| : 3.5839
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 | 22 | | 0.952241 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.085386 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.072290 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.070363 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.072290 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.070363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.192641
Printed all double excitations greater than 0.053752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4615 %
Double Excitation Contribution : 3.5385 %
||T1||/||T2|| : 5.2212
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 | 43 | | 0.690386 |
| 3 3 | 1 1 | 53 | | -0.690386 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056823 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196430
Printed all double excitations greater than 0.037622
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.576404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576443 15.685819
Converged root to diff. -0.000039 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.198640582961445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7968 %
Double Excitation Contribution : 7.2032 %
||T1||/||T2|| : 3.5892
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 | 22 | | 0.952346 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.085263 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.072126 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.070254 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.072126 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.070254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.192662
Printed all double excitations greater than 0.053678
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8920
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= 0.595625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5566150117 15.1462649398
2 0.5760503129 15.6751263891
3 0.5942404866 16.1701061940
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.218468847596966
@@ 1 2 -459.199033546355679
@@ 1 3 -459.180843372674133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8787 %
Double Excitation Contribution (+/-): 0.2823 % / 0.8391 %
||T1||/||T2|| : 9.3904
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 | 22 | | 0.665848 |
| 2 2 | 1 1 | 43 | | 0.485617 |
| 3 3 | 1 1 | 53 | | 0.485617 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.025255 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.023988 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.024878 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.023988 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.024878 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.023594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.198876
Printed all double excitations greater than 0.021179
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4581 %
Double Excitation Contribution (+/-): 0.2970 % / 1.2450 %
||T1||/||T2|| : 7.9909
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 | 22 | | 0.663664 |
| 1 1 | 2 2 | 23 | | 0.211563 |
| 2 2 | 1 1 | 43 | | -0.410249 |
| 2 2 | 2 1 | 44 | | 0.255535 |
| 3 3 | 1 1 | 53 | | -0.410249 |
| 3 3 | 2 1 | 54 | | 0.255535 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.026198 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.027787 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.027787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024835
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0137 %
Double Excitation Contribution (+/-): 0.1673 % / 0.8191 %
||T1||/||T2|| : 10.0194
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 | 43 | | 0.689915 |
| 3 3 | 1 1 | 53 | | -0.689915 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (-) 1421 | -0.041759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.199011
Printed all double excitations greater than 0.019863
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= 0.594240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556614 15.146247
2 0.576049 15.675098
3 0.594241 16.170110
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 -459.180843222991143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8786 %
Double Excitation Contribution (+/-): 0.2823 % / 0.8391 %
||T1||/||T2|| : 9.3902
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 | 22 | | 0.665885 |
| 2 2 | 1 1 | 43 | | 0.485595 |
| 3 3 | 1 1 | 53 | | 0.485595 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.025256 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.023989 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.024879 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.023989 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.024879 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.023593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.198875
Printed all double excitations greater than 0.021179
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4582 %
Double Excitation Contribution (+/-): 0.2970 % / 1.2449 %
||T1||/||T2|| : 7.9911
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 | 22 | | 0.663626 |
| 1 1 | 2 2 | 23 | | 0.211571 |
| 2 2 | 1 1 | 43 | | -0.410275 |
| 2 2 | 2 1 | 44 | | 0.255540 |
| 3 3 | 1 1 | 53 | | -0.410275 |
| 3 3 | 2 1 | 54 | | 0.255540 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.026196 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.027786 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.027786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0137 %
Double Excitation Contribution (+/-): 0.1673 % / 0.8191 %
||T1||/||T2|| : 10.0194
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 | 43 | | 0.689915 |
| 3 3 | 1 1 | 53 | | -0.689915 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (-) 1421 | -0.041759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.199011
Printed all double excitations greater than 0.019863
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= 0.576049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556628 15.146609
2 0.576065 15.675533
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.199018611497024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8801 %
Double Excitation Contribution (+/-): 0.2819 % / 0.8381 %
||T1||/||T2|| : 9.3964
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 | 22 | | 0.665811 |
| 2 2 | 1 1 | 43 | | 0.485643 |
| 3 3 | 1 1 | 53 | | 0.485643 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.025235 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.023958 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.024860 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.023958 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.024860 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.023577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4598 %
Double Excitation Contribution (+/-): 0.2966 % / 1.2436 %
||T1||/||T2|| : 7.9955
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 | 22 | | 0.663712 |
| 1 1 | 2 2 | 23 | | 0.211556 |
| 2 2 | 1 1 | 43 | | -0.410233 |
| 2 2 | 2 1 | 44 | | 0.255522 |
| 3 3 | 1 1 | 53 | | -0.410233 |
| 3 3 | 2 1 | 54 | | 0.255522 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.026180 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.027755 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.027755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024821
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.556628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556619 15.146374
Converged root to diff. 0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.218464822360318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8801 %
Double Excitation Contribution (+/-): 0.2819 % / 0.8381 %
||T1||/||T2|| : 9.3964
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 | 22 | | 0.665811 |
| 2 2 | 1 1 | 43 | | 0.485643 |
| 3 3 | 1 1 | 53 | | 0.485643 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.025235 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.023958 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.024860 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.023958 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.024860 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.023577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021165
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
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= 0.600112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3913573168 10.6493743115
2 0.4947652337 13.4632468679
3 0.5980977679 16.2750681586
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.383726542450745
@@ 2 2 -459.280318625574239
@@ 2 3 -459.176986091331401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8050 %
Double Excitation Contribution : 4.1950 %
||T1||/||T2|| : 4.7789
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 | 21 | | 0.969291 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.094516 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.069734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195760
Printed all double excitations greater than 0.040963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2404 %
Double Excitation Contribution : 3.7596 %
||T1||/||T2|| : 5.0595
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 | 22 | | 0.923721 |
| 1 2 | 3 1 | 23 | | 0.242002 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.057175 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.042821 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.061595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.196204
Printed all double excitations greater than 0.038780
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3622 %
Double Excitation Contribution : 4.6378 %
||T1||/||T2|| : 4.5346
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 | 22 | | -0.270469 |
| 1 2 | 3 1 | 23 | | 0.920134 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.081994 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.044963 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.050638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.195307
Printed all double excitations greater than 0.043071
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= 0.598098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391358 10.649396
2 0.494767 13.463294
3 0.598099 16.275102
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.176984842256843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8050 %
Double Excitation Contribution : 4.1950 %
||T1||/||T2|| : 4.7789
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 | 21 | | 0.969291 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.094516 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.069734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195760
Printed all double excitations greater than 0.040963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2404 %
Double Excitation Contribution : 3.7596 %
||T1||/||T2|| : 5.0595
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 | 22 | | 0.923722 |
| 1 2 | 3 1 | 23 | | 0.242001 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.057175 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.042821 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.061595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.196204
Printed all double excitations greater than 0.038780
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3623 %
Double Excitation Contribution : 4.6377 %
||T1||/||T2|| : 4.5346
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 | 22 | | -0.270465 |
| 1 2 | 3 1 | 23 | | 0.920135 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.081994 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.044963 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.050638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.195307
Printed all double excitations greater than 0.043071
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= 0.494767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391452 10.651960
2 0.494876 13.466250
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= 0.494876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391452 10.651959
2 0.494875 13.466247
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 -459.280208360689699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8320 %
Double Excitation Contribution : 4.1680 %
||T1||/||T2|| : 4.7950
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 | 21 | | 0.969431 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.094069 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.069286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195788
Printed all double excitations greater than 0.040831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2536 %
Double Excitation Contribution : 3.7464 %
||T1||/||T2|| : 5.0688
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 | 22 | | 0.923806 |
| 1 2 | 3 1 | 23 | | 0.241979 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.056972 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.042613 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.061405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.196218
Printed all double excitations greater than 0.038711
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.391452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391544 10.654450
Converged root to diff. -0.000092 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.383540002490918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8562 %
Double Excitation Contribution : 4.1438 %
||T1||/||T2|| : 4.8096
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 | 21 | | 0.969554 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.093672 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.068880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195812
Printed all double excitations greater than 0.040713
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
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= 0.583350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3813152655 10.3761161959
2 0.4534787662 12.3397849370
3 0.5818497452 15.8329369692
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.393768593728112
@@ 2 2 -459.321605093115863
@@ 2 3 -459.193234114072027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7988 %
Double Excitation Contribution (+/-): 0.2667 % / 0.9345 %
||T1||/||T2|| : 9.0693
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 | 21 | | 0.976625 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.038994 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.025981 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.035512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1751 %
Double Excitation Contribution (+/-): 0.1396 % / 0.6853 %
||T1||/||T2|| : 10.9646
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 | 22 | | 0.891344 |
| 1 2 | 3 1 | 23 | | 0.352861 |
| 1 2 | 5 1 | 25 | | 0.207006 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.019137 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.026354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7872 %
Double Excitation Contribution (+/-): 0.2296 % / 0.9832 %
||T1||/||T2|| : 9.0252
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 | 22 | | -0.388263 |
| 1 2 | 3 1 | 23 | | 0.893906 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.026763 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.022746 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.025757 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.025805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198783
Printed all double excitations greater than 0.022025
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= 0.581850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381314 10.376094
2 0.453479 12.339797
3 0.581849 15.832926
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.193234521394800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7988 %
Double Excitation Contribution (+/-): 0.2667 % / 0.9345 %
||T1||/||T2|| : 9.0693
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 | 21 | | 0.976625 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.038994 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.025981 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.035512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1751 %
Double Excitation Contribution (+/-): 0.1396 % / 0.6853 %
||T1||/||T2|| : 10.9646
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 | 22 | | 0.891344 |
| 1 2 | 3 1 | 23 | | 0.352860 |
| 1 2 | 5 1 | 25 | | 0.207006 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.019137 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.026354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7872 %
Double Excitation Contribution (+/-): 0.2296 % / 0.9832 %
||T1||/||T2|| : 9.0252
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 | 22 | | -0.388260 |
| 1 2 | 3 1 | 23 | | 0.893907 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.026763 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.022746 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.025757 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.025805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198783
Printed all double excitations greater than 0.022025
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= 0.453479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381416 10.378852
2 0.453585 12.342672
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= 0.453585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381416 10.378853
2 0.453585 12.342672
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 -459.321499011157016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8087 %
Double Excitation Contribution (+/-): 0.2641 % / 0.9272 %
||T1||/||T2|| : 9.1071
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 | 21 | | 0.976677 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.038763 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.025744 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.035235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198805
Printed all double excitations greater than 0.021830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1783 %
Double Excitation Contribution (+/-): 0.1389 % / 0.6828 %
||T1||/||T2|| : 10.9860
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 | 22 | | 0.891383 |
| 1 2 | 3 1 | 23 | | 0.352845 |
| 1 2 | 5 1 | 25 | | 0.206974 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.019049 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.026262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199177
Printed all double excitations greater than 0.018130
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.381416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381471 10.380366
Converged root to diff. -0.000056 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.393612399297979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8135 %
Double Excitation Contribution (+/-): 0.2628 % / 0.9237 %
||T1||/||T2|| : 9.1258
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 | 21 | | 0.976703 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.038656 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.025640 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.035114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198810
Printed all double excitations greater than 0.021786
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
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= 0.600112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3913573168 10.6493743115
2 0.4947652337 13.4632468679
3 0.5980977679 16.2750681586
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.383726542450745
@@ 3 2 -459.280318625574239
@@ 3 3 -459.176986091331457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8050 %
Double Excitation Contribution : 4.1950 %
||T1||/||T2|| : 4.7789
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 | 25 | | 0.969291 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.069734 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.094516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195760
Printed all double excitations greater than 0.040963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2404 %
Double Excitation Contribution : 3.7596 %
||T1||/||T2|| : 5.0595
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 | 26 | | 0.923721 |
| 1 3 | 3 1 | 27 | | 0.242002 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.042821 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.057175 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.061595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.196204
Printed all double excitations greater than 0.038780
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3622 %
Double Excitation Contribution : 4.6378 %
||T1||/||T2|| : 4.5346
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 | 26 | | -0.270469 |
| 1 3 | 3 1 | 27 | | 0.920134 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.044963 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.050638 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.081994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.195307
Printed all double excitations greater than 0.043071
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= 0.598098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391358 10.649396
2 0.494767 13.463294
3 0.598099 16.275102
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.176984842256843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8050 %
Double Excitation Contribution : 4.1950 %
||T1||/||T2|| : 4.7789
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 | 25 | | 0.969291 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.069734 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.094516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195760
Printed all double excitations greater than 0.040963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2404 %
Double Excitation Contribution : 3.7596 %
||T1||/||T2|| : 5.0595
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 | 26 | | 0.923722 |
| 1 3 | 3 1 | 27 | | 0.242001 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.042821 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.057175 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.061595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.196204
Printed all double excitations greater than 0.038780
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3623 %
Double Excitation Contribution : 4.6377 %
||T1||/||T2|| : 4.5346
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 | 26 | | -0.270465 |
| 1 3 | 3 1 | 27 | | 0.920135 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.044963 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.050638 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.081994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.195307
Printed all double excitations greater than 0.043071
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= 0.494767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391452 10.651960
2 0.494876 13.466250
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= 0.494876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391452 10.651959
2 0.494875 13.466247
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 -459.280208360689699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8320 %
Double Excitation Contribution : 4.1680 %
||T1||/||T2|| : 4.7950
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 | 25 | | 0.969431 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.069286 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.094069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195788
Printed all double excitations greater than 0.040831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2536 %
Double Excitation Contribution : 3.7464 %
||T1||/||T2|| : 5.0688
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 | 26 | | 0.923806 |
| 1 3 | 3 1 | 27 | | 0.241979 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.042613 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.056972 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.061405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.196218
Printed all double excitations greater than 0.038711
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.391452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391544 10.654450
Converged root to diff. -0.000092 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.383540002490918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8562 %
Double Excitation Contribution : 4.1438 %
||T1||/||T2|| : 4.8096
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 | 25 | | 0.969554 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.068880 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.093672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195812
Printed all double excitations greater than 0.040713
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
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= 0.583350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3813152655 10.3761161959
2 0.4534787662 12.3397849370
3 0.5818497452 15.8329369692
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.393768593728169
@@ 3 2 -459.321605093115863
@@ 3 3 -459.193234114072084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7988 %
Double Excitation Contribution (+/-): 0.2667 % / 0.9345 %
||T1||/||T2|| : 9.0693
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 | 25 | | 0.976625 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.035512 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.038994 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.025981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1751 %
Double Excitation Contribution (+/-): 0.1396 % / 0.6853 %
||T1||/||T2|| : 10.9646
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 | 26 | | 0.891344 |
| 1 3 | 3 1 | 27 | | 0.352861 |
| 1 3 | 5 1 | 29 | | 0.207006 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.019137 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.026354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7872 %
Double Excitation Contribution (+/-): 0.2296 % / 0.9832 %
||T1||/||T2|| : 9.0252
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 | 26 | | -0.388263 |
| 1 3 | 3 1 | 27 | | 0.893906 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.025757 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.022746 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.025805 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.026763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198783
Printed all double excitations greater than 0.022025
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= 0.581850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381314 10.376094
2 0.453479 12.339797
3 0.581849 15.832926
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.193234521394800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7988 %
Double Excitation Contribution (+/-): 0.2667 % / 0.9345 %
||T1||/||T2|| : 9.0693
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 | 25 | | 0.976625 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.035512 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.038994 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.025981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1751 %
Double Excitation Contribution (+/-): 0.1396 % / 0.6853 %
||T1||/||T2|| : 10.9646
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 | 26 | | 0.891344 |
| 1 3 | 3 1 | 27 | | 0.352860 |
| 1 3 | 5 1 | 29 | | 0.207006 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.019137 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.026354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7872 %
Double Excitation Contribution (+/-): 0.2296 % / 0.9832 %
||T1||/||T2|| : 9.0252
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 | 26 | | -0.388260 |
| 1 3 | 3 1 | 27 | | 0.893907 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.025757 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.022746 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.025805 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.026763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198783
Printed all double excitations greater than 0.022025
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= 0.453479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381416 10.378852
2 0.453585 12.342672
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= 0.453585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381416 10.378853
2 0.453585 12.342672
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 -459.321499011157073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8087 %
Double Excitation Contribution (+/-): 0.2641 % / 0.9272 %
||T1||/||T2|| : 9.1071
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 | 25 | | 0.976677 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.035235 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.038763 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.025744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198805
Printed all double excitations greater than 0.021830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1783 %
Double Excitation Contribution (+/-): 0.1389 % / 0.6828 %
||T1||/||T2|| : 10.9860
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 | 26 | | 0.891383 |
| 1 3 | 3 1 | 27 | | 0.352845 |
| 1 3 | 5 1 | 29 | | 0.206974 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.019049 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.026262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199177
Printed all double excitations greater than 0.018130
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.381416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381471 10.380366
Converged root to diff. -0.000056 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.393612399298036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8135 %
Double Excitation Contribution (+/-): 0.2628 % / 0.9237 %
||T1||/||T2|| : 9.1258
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 | 25 | | 0.976703 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.035114 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.038656 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.025640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198810
Printed all double excitations greater than 0.021786
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3789
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= 0.671191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6114677900 16.6388849654
2 0.6140350473 16.7087435893
3 0.6704964414 18.2451362783
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.163616069285922
@@ 4 2 -459.161048812017100
@@ 4 3 -459.104587417874370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6788 %
Double Excitation Contribution : 4.3212 %
||T1||/||T2|| : 4.7055
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 | 19 | | 0.687581 |
| 3 2 | 1 1 | 9 | | 0.687581 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.060976 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.052422 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.052422 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.060976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195631
Printed all double excitations greater than 0.041575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9076 %
Double Excitation Contribution : 4.0924 %
||T1||/||T2|| : 4.8410
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 | 19 | | -0.684363 |
| 3 2 | 1 1 | 9 | | 0.684363 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.049522 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049522 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.049522 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.049522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.195865
Printed all double excitations greater than 0.040460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2207 %
Double Excitation Contribution : 3.7793 %
||T1||/||T2|| : 5.0458
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 | 20 | | 0.686273 |
| 3 2 | 2 1 | 10 | | -0.686273 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009752 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009752 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.009799 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.009799 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.013727 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | 0.009840 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.034175 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.017049 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | -0.016383 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | 0.030367 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.015099 |
| 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | -0.009762 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.034175 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009762 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.009629 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | 0.019301 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.030367 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.019301 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.034175 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.030367 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009762 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.019301 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.013727 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.017049 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | -0.009840 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | 0.016383 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.034175 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | 0.030367 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.015099 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.009629 |
| 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | -0.009762 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | 0.019301 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.008819 |
| 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.007803 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.015923 |
| 4 1 2 2 | 4 5 1 1 | 24 25 | 1104 | 0.008819 |
| 4 1 2 2 | 4 6 1 1 | 24 26 | 1149 | 0.007803 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | 0.015923 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | 1236 | 0.008819 |
| 4 1 2 2 | 2 8 1 1 | 22 28 | 1237 | 0.007803 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | 0.015923 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | 1374 | -0.008415 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | 0.014858 |
| 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | -0.008415 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.014858 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.008819 |
| 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.007803 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.015923 |
| 1 1 3 2 | 3 8 1 1 | 27 28 | 1242 | -0.008415 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | 0.014858 |
| 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | 0.008415 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.014858 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.012028 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.009676 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.018079 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.022816 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.014115 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | 0.012028 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | 0.012214 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.023166 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | 0.008725 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.022816 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.023270 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.009676 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.023734 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.017958 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.018200 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.010778 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | -0.007817 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.018200 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.009676 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.022816 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.023270 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.012028 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.010885 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.012429 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.023270 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | -0.011063 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.010411 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | 2638 | 0.007965 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.018200 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.010074 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.010453 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.013173 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.018200 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | -0.008371 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.012114 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.009676 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.018079 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.010885 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.022816 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.014115 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | 0.011063 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | 0.012028 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.017958 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.018200 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.010411 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.010074 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.010453 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | -0.012214 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.013173 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.010778 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | 0.007817 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | -0.008725 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.012429 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.023270 |
| 2 2 3 2 | 1 2 1 1 | 19 44 | 3248 | -0.007965 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.018200 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.023734 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.023166 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.018200 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.018200 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | 0.008371 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.012114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196184
Printed all double excitations greater than 0.007776
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= 0.670496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611468 16.638902
2 0.614036 16.708757
3 0.670497 18.245151
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.104586861814255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6788 %
Double Excitation Contribution : 4.3212 %
||T1||/||T2|| : 4.7055
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 | 19 | | 0.687581 |
| 3 2 | 1 1 | 9 | | 0.687581 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.060976 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.052422 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.052422 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.060976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195631
Printed all double excitations greater than 0.041575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9076 %
Double Excitation Contribution : 4.0924 %
||T1||/||T2|| : 4.8410
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 | 19 | | -0.684363 |
| 3 2 | 1 1 | 9 | | 0.684363 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.049522 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049522 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.049522 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.049522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.195865
Printed all double excitations greater than 0.040460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2207 %
Double Excitation Contribution : 3.7793 %
||T1||/||T2|| : 5.0458
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 | 20 | | 0.686273 |
| 3 2 | 2 1 | 10 | | -0.686273 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009752 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009752 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.009799 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.009799 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.013727 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | 0.009840 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.034175 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.017049 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | -0.016383 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | 0.030367 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.015099 |
| 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | -0.009762 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.034175 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009762 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.009629 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | 0.019301 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.030367 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.019301 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.034175 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.030367 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009762 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.019301 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.013727 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.017049 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | -0.009840 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | 0.016383 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.034175 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | 0.030367 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.015099 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.009629 |
| 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | -0.009762 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | 0.019301 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.008819 |
| 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.007803 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.015923 |
| 4 1 2 2 | 4 5 1 1 | 24 25 | 1104 | 0.008819 |
| 4 1 2 2 | 4 6 1 1 | 24 26 | 1149 | 0.007803 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | 0.015923 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | 1236 | 0.008819 |
| 4 1 2 2 | 2 8 1 1 | 22 28 | 1237 | 0.007803 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | 0.015923 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | 1374 | -0.008415 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | 0.014858 |
| 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | -0.008415 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.014858 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.008819 |
| 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.007803 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.015923 |
| 1 1 3 2 | 3 8 1 1 | 27 28 | 1242 | -0.008415 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | 0.014858 |
| 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | 0.008415 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.014858 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.012028 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.009676 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.018079 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.022816 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.014115 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | 0.012028 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | 0.012214 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.023166 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | 0.008725 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.022816 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.023270 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.009676 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.023734 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.017958 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.018200 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.010778 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | -0.007817 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.018200 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.009676 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.022816 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.023270 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.012028 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.010885 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.012429 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.023270 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | -0.011063 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.010411 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | 2638 | 0.007965 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.018200 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.010074 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.010453 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.013173 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.018200 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | -0.008371 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.012114 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.009676 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.018079 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.010885 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.022816 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.014115 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | 0.011063 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | 0.012028 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.017958 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.018200 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.010411 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.010074 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.010453 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | -0.012214 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.013173 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.010778 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | 0.007817 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | -0.008725 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.012429 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.023270 |
| 2 2 3 2 | 1 2 1 1 | 19 44 | 3248 | -0.007965 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.018200 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.023734 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.023166 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.018200 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.018200 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | 0.008371 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.012114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196184
Printed all double excitations greater than 0.007776
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= 0.614036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611532 16.640637
2 0.614088 16.710178
Converged root to diff. -0.000052 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.160996109991629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6914 %
Double Excitation Contribution : 4.3086 %
||T1||/||T2|| : 4.7127
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 | 19 | | 0.687627 |
| 3 2 | 1 1 | 9 | | 0.687627 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.060889 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.052310 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.052310 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.060889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195644
Printed all double excitations greater than 0.041514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9181 %
Double Excitation Contribution : 4.0819 %
||T1||/||T2|| : 4.8475
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 | 19 | | -0.684403 |
| 3 2 | 1 1 | 9 | | 0.684403 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.049422 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049422 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.049422 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.049422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.195876
Printed all double excitations greater than 0.040408
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.611532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611534 16.640695
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.163549536815822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6914 %
Double Excitation Contribution : 4.3086 %
||T1||/||T2|| : 4.7127
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 | 19 | | 0.687627 |
| 3 2 | 1 1 | 9 | | 0.687627 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.060889 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.052310 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.052310 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.060889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195644
Printed all double excitations greater than 0.041514
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7550
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= 0.641127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5942005547 16.1690195924
2 0.6155650560 16.7503772440
3 0.6409217091 17.4403668750
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.180883304547876
@@ 4 2 -459.159518803312039
@@ 4 3 -459.134162150166560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0116 %
Double Excitation Contribution (+/-): 0.1676 % / 0.8208 %
||T1||/||T2|| : 10.0087
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 | 19 | | 0.689907 |
| 3 2 | 1 1 | 9 | | 0.689907 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.022999 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.022999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.199009
Printed all double excitations greater than 0.019884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7391 %
Double Excitation Contribution (+/-): 0.1882 % / 1.0728 %
||T1||/||T2|| : 8.8490
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 | 19 | | -0.696675 |
| 3 2 | 1 1 | 9 | | 0.696675 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.029070 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.029070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198735
Printed all double excitations greater than 0.022458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2253 %
Double Excitation Contribution (+/-): 0.1187 % / 0.6560 %
||T1||/||T2|| : 11.3177
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 | 20 | | 0.688842 |
| 3 2 | 2 1 | 10 | | 0.688842 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.005026 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | 0.005026 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005595 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005595 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.006938 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | -0.007260 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | (-) 517 | -0.003599 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.005304 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | 0.005267 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | -0.004363 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.017032 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | -0.004832 |
| 1 2 3 1 | 4 2 1 2 | 28 12 | (-) 523 | 0.004544 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | 0.004624 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | -0.014018 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | -0.008970 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | -0.004363 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.017032 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | 0.004624 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | 0.014018 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | 0.004832 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | 0.008970 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.006938 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | (-) 1137 | 0.003599 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.005304 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | -0.007260 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | 0.005267 |
| 3 1 1 2 | 2 12 2 1 | 12 32 | (-) 1407 | -0.004544 |
| 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | 0.004829 |
| 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | -0.005139 |
| 4 1 2 2 | 4 6 1 1 | 24 26 | (-) 1149 | -0.004014 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | -0.008490 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | -0.004794 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | -0.005139 |
| 4 1 2 2 | 2 8 1 1 | 22 28 | (+) 1237 | -0.005212 |
| 4 1 2 2 | 2 8 1 1 | 22 28 | (-) 1237 | -0.004014 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | -0.007084 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | -0.008490 |
| 4 1 2 2 | 4 10 1 1 | 24 30 | (-) 1329 | 0.003649 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | (-) 1374 | 0.004365 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | (+) 1419 | 0.005595 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | -0.007448 |
| 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | -0.004281 |
| 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | -0.003711 |
| 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | -0.004051 |
| 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | 0.003760 |
| 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | 0.005306 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003574 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003574 |
| 1 1 3 2 | 2 8 1 1 | 26 28 | (-) 1241 | 0.003649 |
| 1 1 3 2 | 3 8 1 1 | 27 28 | (-) 1242 | 0.004365 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | -0.007448 |
| 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | 0.004051 |
| 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | 0.003760 |
| 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | 0.004829 |
| 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | -0.003773 |
| 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | 0.005306 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.005258 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | -0.004632 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | -0.006241 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | -0.011884 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.007131 |
| 4 1 1 1 | 4 21 2 1 | 8 21 | (-) 2593 | -0.003904 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | 0.006191 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | 0.006153 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | 0.008960 |
| 3 1 2 1 | 7 19 1 1 | 15 19 | (-) 2544 | -0.003767 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.005006 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | 0.004124 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | -0.007965 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | 0.013287 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | 0.005710 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.005811 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.005534 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | -0.004005 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.005006 |
| 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | -0.007965 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.005254 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.005903 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005864 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.004743 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | 0.012058 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | -0.005603 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | 0.005938 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (-) 2638 | 0.003990 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.009203 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | -0.003710 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | 0.005013 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | -0.003643 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | 0.005308 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | 0.006332 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | -0.004443 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004456 |
| 2 1 3 1 | 1 20 1 2 | 19 41 | (-) 3164 | -0.003767 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.005258 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | -0.004632 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.005254 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | 0.006241 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | 0.011884 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.007131 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | -0.005603 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | -0.006191 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | 0.005710 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.005811 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | -0.003710 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | 0.005013 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | -0.003643 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | 0.005308 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | 0.006153 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | 0.006332 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.005534 |
| 3 2 2 2 | 4 1 1 1 | 12 43 | (-) 3213 | 0.003904 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | -0.004124 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | -0.004005 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.005903 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005864 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | -0.004743 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.012058 |
| 2 2 3 2 | 1 2 1 1 | 19 44 | (-) 3248 | 0.003990 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.009203 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | 0.013287 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | -0.005938 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | 0.008960 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | -0.004443 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199224
Printed all double excitations greater than 0.003521
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= 0.640922
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.594201 16.169020
2 0.615565 16.750378
3 0.640922 17.440369
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.134162073956418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0116 %
Double Excitation Contribution (+/-): 0.1676 % / 0.8208 %
||T1||/||T2|| : 10.0087
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 | 19 | | 0.689907 |
| 3 2 | 1 1 | 9 | | 0.689907 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.022999 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.022999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.199009
Printed all double excitations greater than 0.019884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7391 %
Double Excitation Contribution (+/-): 0.1882 % / 1.0728 %
||T1||/||T2|| : 8.8490
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 | 19 | | -0.696675 |
| 3 2 | 1 1 | 9 | | 0.696675 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.029070 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.029070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198735
Printed all double excitations greater than 0.022458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2253 %
Double Excitation Contribution (+/-): 0.1187 % / 0.6560 %
||T1||/||T2|| : 11.3177
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 | 20 | | 0.688843 |
| 3 2 | 2 1 | 10 | | 0.688843 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.005026 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | 0.005026 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005595 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005595 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.006938 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | -0.007260 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | (-) 517 | -0.003599 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.005304 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | 0.005267 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | -0.004363 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.017032 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | -0.004832 |
| 1 2 3 1 | 4 2 1 2 | 28 12 | (-) 523 | 0.004544 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | 0.004624 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | -0.014018 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | -0.008970 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | -0.004363 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.017032 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | 0.004624 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | 0.014018 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | 0.004832 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | 0.008970 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.006938 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | (-) 1137 | 0.003599 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.005304 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | -0.007260 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | 0.005267 |
| 3 1 1 2 | 2 12 2 1 | 12 32 | (-) 1407 | -0.004544 |
| 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | 0.004829 |
| 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | -0.005139 |
| 4 1 2 2 | 4 6 1 1 | 24 26 | (-) 1149 | -0.004014 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | -0.008490 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | -0.004794 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | -0.005139 |
| 4 1 2 2 | 2 8 1 1 | 22 28 | (+) 1237 | -0.005212 |
| 4 1 2 2 | 2 8 1 1 | 22 28 | (-) 1237 | -0.004014 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | -0.007084 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | -0.008490 |
| 4 1 2 2 | 4 10 1 1 | 24 30 | (-) 1329 | 0.003649 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | (-) 1374 | 0.004365 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | (+) 1419 | 0.005595 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | -0.007448 |
| 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | -0.004281 |
| 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | -0.003711 |
| 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | -0.004051 |
| 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | 0.003760 |
| 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | 0.005306 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003574 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003574 |
| 1 1 3 2 | 2 8 1 1 | 26 28 | (-) 1241 | 0.003649 |
| 1 1 3 2 | 3 8 1 1 | 27 28 | (-) 1242 | 0.004365 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | -0.007448 |
| 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | 0.004051 |
| 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | 0.003760 |
| 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | 0.004829 |
| 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | -0.003773 |
| 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | 0.005306 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.005258 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | -0.004632 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | -0.006241 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | -0.011884 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.007131 |
| 4 1 1 1 | 4 21 2 1 | 8 21 | (-) 2593 | -0.003904 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | 0.006191 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | 0.006153 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | 0.008960 |
| 3 1 2 1 | 7 19 1 1 | 15 19 | (-) 2544 | -0.003767 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.005006 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | 0.004124 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | -0.007965 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | 0.013287 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | 0.005710 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.005811 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.005534 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | -0.004005 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.005006 |
| 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | -0.007965 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.005254 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.005903 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005864 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.004743 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | 0.012058 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | -0.005603 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | 0.005938 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (-) 2638 | 0.003990 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.009203 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | -0.003710 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | 0.005013 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | -0.003643 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | 0.005308 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | 0.006332 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | -0.004443 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004456 |
| 2 1 3 1 | 1 20 1 2 | 19 41 | (-) 3164 | -0.003767 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.005258 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | -0.004632 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.005254 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | 0.006241 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | 0.011884 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.007131 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | -0.005603 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | -0.006191 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | 0.005710 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.005811 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | -0.003710 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | 0.005013 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | -0.003643 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | 0.005308 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | 0.006153 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | 0.006332 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.005534 |
| 3 2 2 2 | 4 1 1 1 | 12 43 | (-) 3213 | 0.003904 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | -0.004124 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | -0.004005 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.005903 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005864 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | -0.004743 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.012058 |
| 2 2 3 2 | 1 2 1 1 | 19 44 | (-) 3248 | 0.003990 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.009203 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | 0.013287 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | -0.005938 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | 0.008960 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | -0.004443 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199224
Printed all double excitations greater than 0.003521
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= 0.615565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.594203 16.169091
2 0.615591 16.751085
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.159492795317817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0116 %
Double Excitation Contribution (+/-): 0.1676 % / 0.8208 %
||T1||/||T2|| : 10.0087
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 | 19 | | 0.689907 |
| 3 2 | 1 1 | 9 | | 0.689907 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.022999 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.022999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.199009
Printed all double excitations greater than 0.019884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7407 %
Double Excitation Contribution (+/-): 0.1880 % / 1.0714 %
||T1||/||T2|| : 8.8548
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 | 19 | | -0.696681 |
| 3 2 | 1 1 | 9 | | 0.696681 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.029049 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.029049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198737
Printed all double excitations greater than 0.022444
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.594203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.594242 16.170138
Converged root to diff. -0.000038 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.180842190048509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0136 %
Double Excitation Contribution (+/-): 0.1672 % / 0.8192 %
||T1||/||T2|| : 10.0187
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 | 19 | | 0.689916 |
| 3 2 | 1 1 | 9 | | 0.689916 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.022964 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.022964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.199011
Printed all double excitations greater than 0.019864
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -459.5437868628
Total MP2 energy: -459.7479278502
Total CC2 energy: -459.7483932393
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5870065 | 15.97326 | 128833.024 | 96.08 |
| ^1A1 | 2 | 0.6183631 | 16.82652 | 135715.007 | 98.02 |
| ^1A1 | 3 | 0.6644260 | 18.07995 | 145824.647 | 97.26 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5605855 | 15.25431 | 123034.295 | 99.42 |
| ^3A1 | 2 | 0.5835682 | 15.87970 | 128078.425 | 99.03 |
| ^3A1 | 3 | 0.5986913 | 16.29122 | 131397.559 | 99.39 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3953139 | 10.75704 | 86761.383 | 97.28 |
| ^1B1 | 2 | 0.5005778 | 13.62141 | 109864.118 | 97.79 |
| ^1B1 | 3 | 0.6055939 | 16.47905 | 132912.496 | 97.35 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3846950 | 10.46808 | 84430.793 | 99.18 |
| ^3B1 | 2 | 0.4569574 | 12.43444 | 100290.551 | 99.48 |
| ^3B1 | 3 | 0.5875236 | 15.98733 | 128946.515 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3953139 | 10.75704 | 86761.383 | 97.28 |
| ^1B2 | 2 | 0.5005778 | 13.62141 | 109864.118 | 97.79 |
| ^1B2 | 3 | 0.6055939 | 16.47905 | 132912.496 | 97.35 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3846950 | 10.46808 | 84430.793 | 99.18 |
| ^3B2 | 2 | 0.4569574 | 12.43444 | 100290.551 | 99.48 |
| ^3B2 | 3 | 0.5875236 | 15.98733 | 128946.515 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6183630 | 16.82651 | 135714.990 | 97.60 |
| ^1A2 | 2 | 0.6210080 | 16.89849 | 136295.498 | 97.73 |
| ^1A2 | 3 | 0.6786507 | 18.46702 | 148946.608 | 97.97 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5986916 | 16.29123 | 131397.617 | 99.39 |
| ^3A2 | 2 | 0.6228314 | 16.94811 | 136695.699 | 99.29 |
| ^3A2 | 3 | 0.6451271 | 17.55480 | 141589.038 | 99.55 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.1613867856
2 ^1A1 -459.1300301647
3 ^1A1 -459.0839672546
1 ^3A1 -459.1878077370
2 ^3A1 -459.1648249904
3 ^3A1 -459.1497019017
1 ^1B1 -459.3530792895
2 ^1B1 -459.2478154791
3 ^1B1 -459.1427993429
1 ^3B1 -459.3636982383
2 ^3B1 -459.2914358643
3 ^3B1 -459.1608696841
1 ^1B2 -459.3530792895
2 ^1B2 -459.2478154791
3 ^1B2 -459.1427993429
1 ^3B2 -459.3636982383
2 ^3B2 -459.2914358643
3 ^3B2 -459.1608696841
1 ^1A2 -459.1300302406
2 ^1A2 -459.1273852509
3 ^1A2 -459.0697425509
1 ^3A2 -459.1497016397
2 ^3A2 -459.1255617994
3 ^3A2 -459.1032661073
Total SCF energy: -459.5437868628
Total RSTAR energy: -459.7483932393
Total CCSD energy: -459.7678994659
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5792262 | 15.76155 | 127125.466 | 94.13 |
| ^1A1 | 2 | 0.6134005 | 16.69148 | 134625.840 | 96.90 |
| ^1A1 | 3 | 0.6564177 | 17.86203 | 144067.034 | 95.32 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5577834 | 15.17806 | 122419.310 | 99.10 |
| ^3A1 | 2 | 0.5776612 | 15.71896 | 126781.978 | 98.71 |
| ^3A1 | 3 | 0.5956249 | 16.20778 | 130724.557 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3934443 | 10.70616 | 86351.036 | 96.43 |
| ^1B1 | 2 | 0.4963128 | 13.50536 | 108928.073 | 96.62 |
| ^1B1 | 3 | 0.6001115 | 16.32987 | 131709.253 | 95.96 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3830008 | 10.42198 | 84058.951 | 98.99 |
| ^3B1 | 2 | 0.4542073 | 12.35961 | 99686.980 | 99.26 |
| ^3B1 | 3 | 0.5833497 | 15.87375 | 128030.455 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3934443 | 10.70616 | 86351.036 | 96.43 |
| ^1B2 | 2 | 0.4963128 | 13.50536 | 108928.073 | 96.62 |
| ^1B2 | 3 | 0.6001115 | 16.32987 | 131709.253 | 95.96 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3830008 | 10.42198 | 84058.951 | 98.99 |
| ^3B2 | 2 | 0.4542073 | 12.35961 | 99686.980 | 99.26 |
| ^3B2 | 3 | 0.5833497 | 15.87375 | 128030.455 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6134005 | 16.69148 | 134625.839 | 96.24 |
| ^1A2 | 2 | 0.6158080 | 16.75699 | 135154.226 | 96.44 |
| ^1A2 | 3 | 0.6711913 | 18.26404 | 147309.461 | 96.52 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5956229 | 16.20772 | 130724.122 | 99.14 |
| ^3A2 | 2 | 0.6170739 | 16.79143 | 135432.055 | 98.92 |
| ^3A2 | 3 | 0.6411272 | 17.44596 | 140711.162 | 99.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.1886732190
2 ^1A1 -459.1544990007
3 ^1A1 -459.1114817550
1 ^3A1 -459.2101160452
2 ^3A1 -459.1902382639
3 ^3A1 -459.1722745517
1 ^1B1 -459.3744551924
2 ^1B1 -459.2715866434
3 ^1B1 -459.1677879470
1 ^3B1 -459.3848986991
2 ^3B1 -459.3136921619
3 ^3B1 -459.1845497830
1 ^1B2 -459.3744551924
2 ^1B2 -459.2715866434
3 ^1B2 -459.1677879470
1 ^3B2 -459.3848986991
2 ^3B2 -459.3136921619
3 ^3B2 -459.1845497830
1 ^1A2 -459.1544990053
2 ^1A2 -459.1520914965
3 ^1A2 -459.0967081673
1 ^3A2 -459.1722765333
2 ^3A2 -459.1508256137
3 ^3A2 -459.1267722316
Total SCF energy: -459.5437868628
Total RSTAR energy: -459.7678994659
Total CC3 energy: -459.7750838593
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5764433 | 15.68582 | 126514.674 | 92.80 |
| ^1A1 | 2 | 0.6115358 | 16.64074 | 134216.599 | 96.46 |
| ^1A1 | 3 | 0.6542746 | 17.80372 | 143596.671 | 94.54 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5566190 | 15.14637 | 122163.757 | 98.88 |
| ^3A1 | 2 | 0.5760652 | 15.67553 | 126431.707 | 98.46 |
| ^3A1 | 3 | 0.5942406 | 16.17011 | 130420.743 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3915439 | 10.65445 | 85933.943 | 95.86 |
| ^1B1 | 2 | 0.4948755 | 13.46625 | 108612.617 | 96.25 |
| ^1B1 | 3 | 0.5980990 | 16.27510 | 131267.560 | 95.36 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3814715 | 10.38037 | 83723.307 | 98.81 |
| ^3B1 | 2 | 0.4535848 | 12.34267 | 99550.366 | 99.18 |
| ^3B1 | 3 | 0.5818493 | 15.83293 | 127701.168 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3915439 | 10.65445 | 85933.943 | 95.86 |
| ^1B2 | 2 | 0.4948755 | 13.46625 | 108612.617 | 96.25 |
| ^1B2 | 3 | 0.5980990 | 16.27510 | 131267.560 | 95.36 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3814715 | 10.38037 | 83723.307 | 98.81 |
| ^3B2 | 2 | 0.4535848 | 12.34267 | 99550.366 | 99.18 |
| ^3B2 | 3 | 0.5818493 | 15.83293 | 127701.168 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6115343 | 16.64070 | 134216.269 | 95.69 |
| ^1A2 | 2 | 0.6140877 | 16.71018 | 134776.681 | 95.92 |
| ^1A2 | 3 | 0.6704970 | 18.24515 | 147157.080 | 96.22 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5942417 | 16.17014 | 130420.970 | 99.01 |
| ^3A2 | 2 | 0.6155911 | 16.75108 | 135106.621 | 98.74 |
| ^3A2 | 3 | 0.6409218 | 17.44037 | 140666.071 | 99.23 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.1986405830
2 ^1A1 -459.1635480338
3 ^1A1 -459.1208092788
1 ^3A1 -459.2184648224
2 ^3A1 -459.1990186115
3 ^3A1 -459.1808432230
1 ^1B1 -459.3835400025
2 ^1B1 -459.2802083607
3 ^1B1 -459.1769848423
1 ^3B1 -459.3936123993
2 ^3B1 -459.3214990112
3 ^3B1 -459.1932345214
1 ^1B2 -459.3835400025
2 ^1B2 -459.2802083607
3 ^1B2 -459.1769848423
1 ^3B2 -459.3936123993
2 ^3B2 -459.3214990112
3 ^3B2 -459.1932345214
1 ^1A2 -459.1635495368
2 ^1A2 -459.1609961100
3 ^1A2 -459.1045868618
1 ^3A2 -459.1808421900
2 ^3A2 -459.1594927953
3 ^3A2 -459.1341620740
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 794.601 218.754
Date and time (Linux) : Thu Jan 16 08:30:39 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 minutes 15 seconds
Total wall time used in DALTON: 3 minutes 39 seconds
Date and time (Linux) : Thu Jan 16 08:30:39 2020
Host name : nazare094.cluster
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