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BSE-PES/Data/diatomics/HCl/TZ-FC/hcl_hcl-30.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 08:43:04 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 3.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 0.08403986 Isotope 1
1 : 0.00000000 0.00000000 -2.91596014 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 -2.9159601395
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0840398605
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 1.587532 0.000000
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.587532
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.468825 0.000000 1.000000 0.000000
IC 2.468825 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 204704.30 MHz ( 6.828200 cm-1)
@ Nuclear repulsion energy : 5.666666666667 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 -1.48728251 -3.78029483 -12.60970625
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
-104.884272 -10.684478 -8.072416 -2.428069 -0.677169
-0.313686 -0.222224 -0.172936 -0.020898
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 08:43:04 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 -460.000844578 1.22D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.004009
@ MULPOP H 0.09; Cl -0.09;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.062394071 2.45D-01 -6.15D-02 5 2 2 0
Virial theorem: -V/T = 1.999941
@ MULPOP H 0.17; Cl -0.17;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.066648180 7.00D-02 -4.25D-03 5 2 2 0
Virial theorem: -V/T = 2.001039
@ MULPOP H 0.17; Cl -0.17;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.067144036 1.92D-02 -4.96D-04 5 2 2 0
Virial theorem: -V/T = 2.000713
@ MULPOP H 0.19; Cl -0.19;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.067220500 5.01D-03 -7.65D-05 5 2 2 0
Virial theorem: -V/T = 2.000744
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 6 -460.067225705 1.35D-03 -5.20D-06 5 2 2 0
Virial theorem: -V/T = 2.000748
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 7 -460.067225957 1.63D-04 -2.53D-07 5 2 2 0
Virial theorem: -V/T = 2.000751
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 8 -460.067225962 3.57D-05 -4.46D-09 5 2 2 0
Virial theorem: -V/T = 2.000750
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 9 -460.067225962 4.45D-06 -1.83D-10 5 2 2 0
Virial theorem: -V/T = 2.000751
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 10 -460.067225962 6.90D-07 -1.93D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.067225961737 6.90D-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 -104.86079612 -10.57934871 -8.04591446 -1.07494427 -0.55880932
0.05261095 0.30728336 0.37138607 0.50325339 0.66462818
0.80553478 1.34153888 1.46588710 1.77803629 1.93649355
2.23559232 2.23864647 2.37709388 2.88405519 3.43187318
4.11763516 4.40879490 4.69400343 4.88452656 5.71522768
2 B1 -8.04423144 -0.46875881 0.43480290 0.56804240 0.96813985
1.73357794 2.24551530 2.41424837 2.41732158 3.78532243
4.01321030 4.35907535
3 B2 -8.04423144 -0.46875881 0.43480290 0.56804240 0.96813985
1.73357794 2.24551530 2.41424837 2.41732158 3.78532243
4.01321030 4.35907535
4 A2 0.66462818 2.23864647 2.37709388 3.43187318
E(LUMO) : 0.05261095 au (symmetry 1)
- E(HOMO) : -0.46875881 au (symmetry 3)
------------------------------------------
gap : 0.52136977 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.114 0.029
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.067225961737
@ Nuclear repulsion: 5.666666666667
@ Electronic energy: -465.733892628404
@ Final gradient norm: 0.000000689529
Date and time (Linux) : Thu Jan 16 08:43:04 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s -0.0000 0.0002 0.0006 -0.1936 -0.5705 -0.6106 0.0589
2 H :s 0.0000 0.0003 -0.0005 0.0329 0.0068 0.2073 -1.7277
3 H :s 0.0000 0.0003 -0.0001 0.0577 0.0897 -1.0100 1.4757
4 H :pz 0.0000 0.0001 0.0001 -0.0057 -0.0068 0.0134 -0.0070
5 H :pz 0.0000 0.0003 -0.0002 -0.0145 -0.0341 0.0067 0.0350
6 H :dxx -0.0000 -0.0000 0.0000 -0.0001 0.0016 -0.0107 0.0714
7 H :dyy -0.0000 -0.0000 0.0000 -0.0001 0.0016 -0.0107 0.0714
8 H :dzz 0.0000 0.0001 -0.0000 -0.0023 -0.0016 -0.0108 0.0732
9 Cl :s -1.0000 -0.0006 -0.0002 0.0013 -0.0014 -0.0098 0.0031
10 Cl :s 0.0001 0.9947 -0.0043 0.0130 -0.0039 -0.0570 0.0377
11 Cl :s 0.0004 -0.0118 0.0019 -0.9348 0.1936 0.1220 0.0730
12 Cl :s -0.0000 0.0047 0.0011 -0.0043 -0.0024 -0.0749 -0.2076
13 Cl :s -0.0002 -0.0023 -0.0007 -0.0018 0.1159 0.8990 0.4531
14 Cl :pz 0.0000 -0.0042 -1.0064 -0.0010 -0.0099 0.1298 0.0836
15 Cl :pz -0.0001 -0.0018 -0.0244 0.0320 0.7187 -0.0944 0.1004
16 Cl :pz -0.0000 0.0000 0.0085 -0.0039 0.0012 -0.1885 -0.1245
17 Cl :pz 0.0000 0.0011 0.0112 -0.0077 -0.0396 -0.7089 -0.2268
18 Cl :dxx -0.0001 0.0012 -0.0005 -0.0010 0.0074 0.0005 -0.0158
19 Cl :dyy -0.0001 0.0012 -0.0005 -0.0010 0.0074 0.0005 -0.0158
20 Cl :dzz -0.0001 0.0017 -0.0001 -0.0056 -0.0170 -0.0269 -0.0714
21 Cl :dxx -0.0000 0.0022 -0.0001 -0.0017 0.0017 -0.0631 -0.0920
22 Cl :dyy -0.0000 0.0022 -0.0001 -0.0017 0.0017 -0.0631 -0.0920
23 Cl :dzz -0.0000 0.0016 -0.0001 -0.0061 -0.0312 -0.0911 -0.2446
24 Cl :fxxz 0.0000 0.0002 0.0020 -0.0013 -0.0026 -0.0217 -0.0156
25 Cl :fyyz 0.0000 0.0002 0.0020 -0.0013 -0.0026 -0.0217 -0.0156
26 Cl :fzzz 0.0000 0.0002 0.0019 0.0011 0.0042 -0.0209 -0.0125
Orbital 8 9 10 11 12 13 14
1 H :s -0.0819 0.2861 0.0000 0.2907 1.4897 0.6251 -4.7600
2 H :s 0.3428 0.1150 -0.0000 -1.1801 -0.4941 -0.2096 5.1817
3 H :s -0.6237 -1.8030 -0.0000 0.2361 0.8061 -0.3935 1.4492
4 H :pz 0.0013 0.0335 -0.0000 -0.0219 -0.1227 -0.0223 -0.0766
5 H :pz 0.0829 -0.1937 0.0000 0.5281 1.7521 0.3803 0.3104
6 H :dxx -0.0129 -0.0072 -0.0049 0.0489 0.0725 0.0269 -0.3009
7 H :dyy -0.0129 -0.0072 0.0049 0.0489 0.0725 0.0269 -0.3009
8 H :dzz -0.0133 -0.0038 -0.0000 0.0436 0.0911 0.0556 -0.3868
9 Cl :s -0.0198 -0.0481 0.0000 -0.0050 0.0050 0.2197 -0.0064
10 Cl :s -0.0466 -0.2827 0.0000 -0.0152 -0.0545 1.8412 -0.0557
11 Cl :s -0.3564 -0.7172 0.0000 -0.0534 -0.4412 4.9588 -0.1842
12 Cl :s -1.3390 -0.8961 -0.0000 -0.3255 0.8119 -2.5115 0.2507
13 Cl :s 5.8583 5.1998 0.0000 1.2723 -4.0974 4.2229 -1.0130
14 Cl :pz -0.4847 1.1615 0.0000 0.6744 0.1934 -0.3973 -2.5585
15 Cl :pz -1.9664 4.5778 0.0000 2.4411 1.0242 -1.1034 -8.0687
16 Cl :pz 0.6791 -1.6175 -0.0000 -0.9581 -0.2248 0.6428 3.9899
17 Cl :pz 1.2219 -3.7800 -0.0000 -1.5622 0.7762 0.4966 3.9708
18 Cl :dxx -0.2152 -0.1118 -0.0821 -0.1051 0.1566 -0.4745 0.0653
19 Cl :dyy -0.2152 -0.1118 0.0821 -0.1051 0.1566 -0.4745 0.0653
20 Cl :dzz -0.2117 -0.1538 -0.0000 0.0659 0.0971 -0.4415 -0.0604
21 Cl :dxx -0.9808 -0.7026 -0.4463 -0.4520 0.8841 -1.7400 0.1955
22 Cl :dyy -0.9808 -0.7026 0.4463 -0.4520 0.8841 -1.7400 0.1955
23 Cl :dzz -1.0120 -0.7161 -0.0000 0.1369 -0.0590 -1.9567 0.1071
24 Cl :fxxz 0.0749 -0.1692 0.0027 -0.1150 -0.0023 0.0960 0.4172
25 Cl :fyyz 0.0749 -0.1692 -0.0027 -0.1150 -0.0023 0.0960 0.4172
26 Cl :fzzz 0.0788 -0.1769 -0.0000 -0.0905 -0.0039 0.0850 0.5354
Orbital 15
1 H :s -4.7629
2 H :s 6.3593
3 H :s 0.9702
4 H :pz -0.0462
5 H :pz 1.4218
6 H :dxx -0.3213
7 H :dyy -0.3213
8 H :dzz -0.3091
9 Cl :s 0.0355
10 Cl :s 0.2994
11 Cl :s 0.8042
12 Cl :s -0.5709
13 Cl :s 0.9043
14 Cl :pz 3.8594
15 Cl :pz 12.6015
16 Cl :pz -5.8292
17 Cl :pz -4.9644
18 Cl :dxx -0.0449
19 Cl :dyy -0.0449
20 Cl :dzz -0.1580
21 Cl :dxx -0.3261
22 Cl :dyy -0.3261
23 Cl :dzz -1.0374
24 Cl :fxxz -0.6173
25 Cl :fyyz -0.6173
26 Cl :fzzz -0.6530
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px -0.0000 -0.0024 0.0026 0.0417 -0.0860 0.0193 0.0250
2 H :px -0.0000 -0.0195 -0.0589 -0.5141 1.0509 -0.0531 0.0976
3 H :dxz -0.0000 -0.0029 -0.0006 -0.0008 -0.0141 0.0052 0.1041
4 Cl :px -1.0057 0.0099 1.2842 -0.1541 0.1315 3.8622 -0.0419
5 Cl :px -0.0172 -0.9411 5.0529 -0.5397 0.4295 12.1932 -0.1542
6 Cl :px 0.0084 -0.0149 -1.7995 0.2162 -0.1828 -5.9644 0.0625
7 Cl :px 0.0083 -0.0434 -3.3665 0.4990 -0.5442 -5.3774 0.0356
8 Cl :dxz 0.0005 0.0024 0.0052 0.1370 0.1355 0.0054 -1.1015
9 Cl :dxz -0.0003 0.0088 0.0375 0.6389 0.6890 -0.0165 0.8425
10 Cl :fxxx 0.0013 -0.0007 -0.2015 0.0233 -0.0223 -0.7084 -0.0595
11 Cl :fxyy 0.0013 -0.0007 -0.2015 0.0233 -0.0223 -0.7084 -0.0595
12 Cl :fxzz 0.0012 -0.0053 -0.1993 0.0192 0.0016 -0.7108 0.2832
Orbital 8 9 10 11 12
1 H :px -0.0000 0.0610 0.9472 -0.8728 0.1056
2 H :px 0.0000 -0.3461 -0.4032 0.7911 -0.0631
3 H :dxz 0.0000 0.2478 0.6511 0.8229 -0.0492
4 Cl :px 0.0000 -0.1470 -0.3626 -0.5184 -2.9647
5 Cl :px 0.0000 -0.5269 -1.1732 -1.9472 -12.2810
6 Cl :px -0.0000 0.2112 0.5676 0.7326 3.7370
7 Cl :px -0.0000 0.3308 0.5616 0.6431 4.9736
8 Cl :dxz -0.0000 0.5849 -0.0719 -0.1472 0.0038
9 Cl :dxz 0.0000 -0.4826 0.1659 0.4384 -0.0211
10 Cl :fxxx -0.2041 -0.0992 0.1116 0.2016 1.0590
11 Cl :fxyy 0.6124 -0.0992 0.1116 0.2016 1.0590
12 Cl :fxzz -0.0000 0.5454 -0.1541 -0.1226 1.0702
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py -0.0000 -0.0024 0.0026 0.0417 -0.0860 0.0193 0.0250
2 H :py -0.0000 -0.0195 -0.0589 -0.5141 1.0509 -0.0531 0.0976
3 H :dyz -0.0000 -0.0029 -0.0006 -0.0008 -0.0141 0.0052 0.1041
4 Cl :py -1.0057 0.0099 1.2842 -0.1541 0.1315 3.8622 -0.0419
5 Cl :py -0.0172 -0.9411 5.0529 -0.5397 0.4295 12.1932 -0.1542
6 Cl :py 0.0084 -0.0149 -1.7995 0.2162 -0.1828 -5.9644 0.0625
7 Cl :py 0.0083 -0.0434 -3.3665 0.4990 -0.5442 -5.3774 0.0356
8 Cl :dyz 0.0005 0.0024 0.0052 0.1370 0.1355 0.0054 -1.1015
9 Cl :dyz -0.0003 0.0088 0.0375 0.6389 0.6890 -0.0165 0.8425
10 Cl :fxxy 0.0013 -0.0007 -0.2015 0.0233 -0.0223 -0.7084 -0.0595
11 Cl :fyyy 0.0013 -0.0007 -0.2015 0.0233 -0.0223 -0.7084 -0.0595
12 Cl :fyzz 0.0012 -0.0053 -0.1993 0.0192 0.0016 -0.7108 0.2832
Orbital 8 9 10 11 12
1 H :py 0.0000 0.0610 0.9472 -0.8728 0.1056
2 H :py -0.0000 -0.3461 -0.4032 0.7911 -0.0631
3 H :dyz -0.0000 0.2478 0.6511 0.8229 -0.0492
4 Cl :py 0.0000 -0.1470 -0.3626 -0.5184 -2.9647
5 Cl :py 0.0000 -0.5269 -1.1732 -1.9472 -12.2810
6 Cl :py -0.0000 0.2112 0.5676 0.7326 3.7370
7 Cl :py -0.0000 0.3308 0.5616 0.6431 4.9736
8 Cl :dyz 0.0000 0.5849 -0.0719 -0.1472 0.0038
9 Cl :dyz -0.0000 -0.4826 0.1659 0.4384 -0.0211
10 Cl :fxxy 0.6124 -0.0992 0.1116 0.2016 1.0590
11 Cl :fyyy -0.2041 -0.0992 0.1116 0.2016 1.0590
12 Cl :fyzz 0.0000 0.5454 -0.1541 -0.1226 1.0702
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy 0.0097 0.0458 -0.1319 0.9943
2 Cl :dxy 0.1641 -1.2326 -0.0473 0.0889
3 Cl :dxy 0.8927 0.8641 0.0476 -0.1242
4 Cl :fxyz -0.0054 -0.0264 0.9825 0.1949
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 08:43:04 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 -104.8608
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5793
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0459
Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0442
Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0442
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 : -460.2750326050344256
Iter. 1: Coupled cluster CC2 energy : -460.2750054013625345
Iter. 2: Coupled cluster CC2 energy : -460.2758779268054923
Iter. 3: Coupled cluster CC2 energy : -460.2759876449252943
Iter. 4: Coupled cluster CC2 energy : -460.2759844698575193
Iter. 5: Coupled cluster CC2 energy : -460.2759838681091651
Iter. 6: Coupled cluster CC2 energy : -460.2759842582387364
Iter. 7: Coupled cluster CC2 energy : -460.2759842755790487
Iter. 8: Coupled cluster CC2 energy : -460.2759842719096355
CC2 energy converged to within 0.10D-07 is -460.275984271910
Final 2-norm of the CC vector function: 1.05364832D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0672259617
Total MP2 energy: -460.2750326050
Total CC2 energy: -460.2759842719
+--------------------------------------------+
! 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. 23
Start vector guessed from diagonal
... selected element no. 53
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3815057503 10.3812995510
2 0.5998126861 16.3217334555
3 0.6030710318 16.4103975523
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.894478521564508
@@ 1 2 -459.676171585807879
@@ 1 3 -459.672913240105572
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0916 %
Double Excitation Contribution : 2.9084 %
||T1||/||T2|| : 5.7778
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 | | 0.959402 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.058777 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.038661 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.041931 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.037173 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.037173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.197070
Printed all double excitations greater than 0.034108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5164 %
Double Excitation Contribution : 2.4836 %
||T1||/||T2|| : 6.2661
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 | | -0.688220 |
| 3 3 | 1 1 | 53 | | 0.688232 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.035041 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.035038 |
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.041198 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.041201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197501
Printed all double excitations greater than 0.031519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7439 %
Double Excitation Contribution : 3.2561 %
||T1||/||T2|| : 5.4508
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 | | 0.873751 |
| 1 1 | 3 2 | 24 | | 0.248807 |
| 2 2 | 2 1 | 44 | | -0.219857 |
| 3 3 | 2 1 | 54 | | -0.219860 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.041096 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.064354 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.038380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.196717
Printed all double excitations greater than 0.036089
--------------------------
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. 23
Start vector guessed from diagonal
... selected element no. 53
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2309592320 6.2847203983
2 0.5494832007 14.9521984924
3 0.5521314257 15.0242603599
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.045025039926941
@@ 1 2 -459.726501071164989
@@ 1 3 -459.723852846180932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5079 %
Double Excitation Contribution (+/-): 0.1312 % / 0.3609 %
||T1||/||T2|| : 14.2197
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 | | 0.947641 |
| 1 1 | 2 2 | 23 | | 0.249103 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.015820 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.016787 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.015783 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.015783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199507
Printed all double excitations greater than 0.014030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3549 %
Double Excitation Contribution (+/-): 0.2144 % / 0.4307 %
||T1||/||T2|| : 12.4104
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 | | 0.340492 |
| 2 2 | 1 1 | 43 | | 0.620340 |
| 3 3 | 1 1 | 53 | | 0.620379 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.020988 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.020999 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.022042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.199354
Printed all double excitations greater than 0.016063
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3453 %
Double Excitation Contribution (+/-): 0.1981 % / 0.4566 %
||T1||/||T2|| : 12.3187
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 | | -0.204217 |
| 1 1 | 2 2 | 23 | | 0.867614 |
| 2 2 | 1 1 | 43 | | -0.253626 |
| 3 3 | 1 1 | 53 | | -0.253640 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.018911 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.017444 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.017445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.199344
Printed all double excitations greater than 0.016182
*******************************************************************************
--------------------------
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 0.2061766215 5.6103512618
2 0.4801782886 13.0663159001
3 0.5492615587 14.9461673042
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.069807650444602
@@ 2 2 -459.795805983319269
@@ 2 3 -459.726722713258994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7676 %
Double Excitation Contribution : 4.2324 %
||T1||/||T2|| : 4.7568
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 | | 0.957782 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.113336 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.045506 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.045173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.195722
Printed all double excitations greater than 0.041146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6196 %
Double Excitation Contribution : 4.3804 %
||T1||/||T2|| : 4.6722
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 | | 0.941712 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.106746 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.053113 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.072803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.195571
Printed all double excitations greater than 0.041859
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7676 %
Double Excitation Contribution : 3.2324 %
||T1||/||T2|| : 5.4715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 23 | | 0.964393 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.037367 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.067957 |
| 2 1 1 1 | 6 13 1 2 | 6 34 | 1491 | 0.037039 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.048578 |
| 1 3 2 3 | 5 5 1 1 | 25 57 | 2545 | -0.037039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.196741
Printed all double excitations greater than 0.035958
*******************************************************************************
--------------------------
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 0.1850721541 5.0360694929
2 0.4629798585 12.5983228112
3 0.5321881550 14.4815763590
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.090912117769221
@@ 2 2 -459.813004413407100
@@ 2 3 -459.743796116862541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9445 %
Double Excitation Contribution (+/-): 0.2084 % / 0.8471 %
||T1||/||T2|| : 9.6819
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 | | 0.965993 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.047137 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.021302 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.025508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7003 %
Double Excitation Contribution (+/-): 0.3956 % / 0.9041 %
||T1||/||T2|| : 8.7145
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 | | 0.922969 |
| 1 2 | 3 1 | 23 | | 0.279931 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.042407 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.048891 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.025250 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.026276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.198696
Printed all double excitations greater than 0.022801
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9619 %
Double Excitation Contribution (+/-): 0.3006 % / 0.7375 %
||T1||/||T2|| : 9.7639
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 | | -0.254817 |
| 1 2 | 3 1 | 23 | | 0.950252 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.022261 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.025004 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.021276 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.025846 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.023658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198959
Printed all double excitations greater than 0.020377
*******************************************************************************
--------------------------
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 0.2061766215 5.6103512618
2 0.4801782886 13.0663159001
3 0.5492615587 14.9461673042
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.069807650444602
@@ 3 2 -459.795805983319269
@@ 3 3 -459.726722713258994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7676 %
Double Excitation Contribution : 4.2324 %
||T1||/||T2|| : 4.7568
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 | | 0.957782 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.045173 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.113336 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.045506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.195722
Printed all double excitations greater than 0.041146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6196 %
Double Excitation Contribution : 4.3804 %
||T1||/||T2|| : 4.6722
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 | | 0.941712 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.053113 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.106746 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.072803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.195571
Printed all double excitations greater than 0.041859
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7676 %
Double Excitation Contribution : 3.2324 %
||T1||/||T2|| : 5.4715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | 0.964393 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 7 1 2 | 28 28 | 1243 | -0.037039 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.037367 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.048578 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.067957 |
| 1 1 3 1 | 5 18 1 2 | 29 39 | 1739 | -0.037039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.196741
Printed all double excitations greater than 0.035958
*******************************************************************************
--------------------------
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 0.1850721541 5.0360694929
2 0.4629798585 12.5983228112
3 0.5321881550 14.4815763590
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.090912117769221
@@ 3 2 -459.813004413407100
@@ 3 3 -459.743796116862541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9445 %
Double Excitation Contribution (+/-): 0.2084 % / 0.8471 %
||T1||/||T2|| : 9.6819
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 | | 0.965993 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.025508 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.047137 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.021302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7003 %
Double Excitation Contribution (+/-): 0.3956 % / 0.9041 %
||T1||/||T2|| : 8.7145
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 | | 0.922969 |
| 1 3 | 3 1 | 27 | | 0.279931 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.025250 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.042407 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.048891 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.026276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.198696
Printed all double excitations greater than 0.022801
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9619 %
Double Excitation Contribution (+/-): 0.3006 % / 0.7375 %
||T1||/||T2|| : 9.7639
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 | | -0.254817 |
| 1 3 | 3 1 | 27 | | 0.950252 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.022261 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.025004 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.021276 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.023658 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.025846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198959
Printed all double excitations greater than 0.020377
*******************************************************************************
--------------------------
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. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5998124036 16.3217257692
2 0.6014923852 16.3674403920
3 0.6520796769 17.7439906231
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.676171868276924
@@ 4 2 -459.674491886746182
@@ 4 3 -459.623904595028819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1112 %
Double Excitation Contribution : 2.8888 %
||T1||/||T2|| : 5.7980
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 | | 0.686781 |
| 3 2 | 1 1 | 9 | | 0.686807 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044403 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.034974 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.037825 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.034970 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.037824 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197090
Printed all double excitations greater than 0.033993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2273 %
Double Excitation Contribution : 2.7727 %
||T1||/||T2|| : 5.9216
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 | | 0.681149 |
| 3 2 | 1 1 | 9 | | -0.681128 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.035594 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | 0.035023 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.035594 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.035022 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.035596 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.035596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.197208
Printed all double excitations greater than 0.033303
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2879 %
Double Excitation Contribution : 2.7121 %
||T1||/||T2|| : 5.9893
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 | | -0.678422 |
| 3 2 | 2 1 | 10 | | 0.678389 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.009758 |
| 3 2 1 1 | 2 1 2 1 | 12 1 | 12 | -0.007382 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.009758 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.011045 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | 496 | 0.007382 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.011048 |
| 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | -0.008736 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.010899 |
| 4 2 2 1 | 1 3 1 2 | 21 13 | 561 | 0.010578 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.031440 |
| 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.013965 |
| 1 2 3 1 | 8 2 1 1 | 32 2 | 77 | -0.006669 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.031440 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.006669 |
| 1 2 3 1 | 9 2 1 2 | 33 12 | 528 | 0.013305 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | 0.013305 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.031442 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.006670 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | -0.013305 |
| 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | 0.008736 |
| 3 1 1 2 | 3 5 2 1 | 13 25 | 1093 | -0.010578 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.010900 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.031442 |
| 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.013966 |
| 3 1 1 2 | 2 16 1 1 | 2 36 | 1577 | -0.006670 |
| 3 1 1 2 | 2 17 2 1 | 12 37 | 1632 | 0.013306 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | -0.022876 |
| 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | 0.008443 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | -0.022876 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | 0.008443 |
| 4 1 2 2 | 1 10 1 1 | 21 30 | 1326 | 0.006938 |
| 1 1 3 2 | 7 1 1 1 | 31 21 | 931 | -0.006740 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | -0.022877 |
| 1 1 3 2 | 2 5 1 1 | 26 25 | 1106 | -0.006938 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | 0.022877 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | 0.008443 |
| 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | -0.008443 |
| 1 1 3 2 | 7 9 1 1 | 31 29 | 1291 | -0.006740 |
| 1 1 3 2 | 1 15 1 1 | 25 35 | 1555 | -0.006740 |
| 1 1 3 2 | 18 15 1 1 | 42 35 | 1572 | 0.006740 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | 0.007671 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.009728 |
| 4 1 1 1 | 1 21 1 1 | 1 21 | 2586 | 0.008662 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.017365 |
| 4 1 1 1 | 4 21 1 1 | 4 21 | 2589 | 0.009344 |
| 4 1 1 1 | 4 1 1 2 | 4 22 | 2617 | 0.007670 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | -0.010379 |
| 4 1 1 1 | 1 4 1 2 | 1 25 | 2698 | 0.010962 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.010539 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.017365 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | 2545 | 0.007558 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.009728 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.023981 |
| 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | -0.009767 |
| 3 1 2 1 | 8 1 1 2 | 16 22 | 2629 | 0.008224 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | 0.010902 |
| 3 1 2 1 | 9 6 1 2 | 17 27 | 2770 | -0.007478 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.007091 |
| 3 1 2 1 | 6 8 1 2 | 14 29 | 2823 | 0.008416 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | 0.010902 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.009725 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.017365 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | -0.007670 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | -0.008085 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | -0.027382 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.016004 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.011157 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | 2611 | 0.007400 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.007147 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | -0.014860 |
| 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | -0.009767 |
| 2 1 3 1 | 8 1 1 2 | 26 22 | 2639 | 0.007356 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | -0.010902 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | 0.030368 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.014924 |
| 2 1 3 1 | 1 3 1 2 | 19 24 | 2688 | 0.009803 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.007168 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.010902 |
| 2 1 3 1 | 5 11 1 2 | 23 32 | 2916 | 0.006715 |
| 2 1 3 1 | 9 11 1 2 | 27 32 | 2920 | -0.007921 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.009734 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | 3165 | -0.007557 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.009725 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | 0.008085 |
| 4 2 1 2 | 1 1 2 1 | 5 43 | 3206 | -0.008663 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.017366 |
| 4 2 1 2 | 4 1 2 1 | 8 43 | 3209 | -0.009345 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | 3231 | -0.007400 |
| 4 2 1 2 | 4 2 2 1 | 8 44 | 3237 | 0.007671 |
| 4 2 1 2 | 2 3 1 1 | 2 45 | 3259 | -0.008224 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | -0.010902 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.007147 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | -0.030368 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.014925 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | 0.010380 |
| 4 2 1 2 | 1 5 2 1 | 5 47 | 3318 | -0.009804 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.007169 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.007092 |
| 4 2 1 2 | 4 9 2 1 | 8 51 | 3433 | -0.008416 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | 0.014862 |
| 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | 0.009767 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | 0.027387 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.016005 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.011157 |
| 2 2 3 2 | 2 2 1 1 | 20 44 | 3249 | -0.007356 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | 0.010902 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.023982 |
| 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | 0.009767 |
| 2 2 3 2 | 5 4 1 1 | 23 46 | 3308 | -0.010964 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.010539 |
| 2 2 3 2 | 3 7 1 1 | 21 49 | 3390 | 0.007478 |
| 4 3 1 3 | 3 3 1 1 | 3 55 | 3540 | 0.007921 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.010902 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | -0.010902 |
| 2 3 3 3 | 9 2 1 1 | 27 54 | 3536 | -0.006715 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.009734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.197269
Printed all double excitations greater than 0.006587
*******************************************************************************
--------------------------
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. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5790208050 15.7559575916
2 0.6035177710 16.4225539433
3 0.6249134569 17.0047601750
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.696963466865100
@@ 4 2 -459.672466500944950
@@ 4 3 -459.651070814962452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2170 %
Double Excitation Contribution (+/-): 0.2133 % / 0.5697 %
||T1||/||T2|| : 11.2570
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 | | 0.684752 |
| 3 2 | 1 1 | 9 | | 0.684758 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 12 1 | (-) 12 | -0.009591 |
| 3 2 1 1 | 1 2 2 1 | 11 2 | (-) 56 | 0.003832 |
| 3 2 1 1 | 2 1 1 2 | 2 11 | (+) 452 | -0.005417 |
| 3 2 1 1 | 2 1 1 2 | 2 11 | (-) 452 | -0.003832 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | (+) 496 | 0.005417 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | (-) 496 | 0.009590 |
| 4 2 2 1 | 1 1 1 1 | 21 1 | (-) 21 | 0.004448 |
| 4 2 2 1 | 2 1 1 1 | 22 1 | (-) 22 | 0.004747 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.006835 |
| 1 2 3 1 | 1 1 1 1 | 25 1 | (-) 25 | -0.011113 |
| 1 2 3 1 | 2 1 1 1 | 26 1 | (-) 26 | -0.006320 |
| 1 2 3 1 | 18 1 1 1 | 42 1 | (+) 42 | -0.007888 |
| 1 2 3 1 | 18 1 1 1 | 42 1 | (-) 42 | 0.014164 |
| 1 2 3 1 | 19 1 1 1 | 43 1 | (-) 43 | -0.004327 |
| 3 1 1 2 | 1 1 1 1 | 1 21 | (+) 901 | -0.007888 |
| 3 1 1 2 | 1 1 1 1 | 1 21 | (-) 901 | -0.014163 |
| 3 1 1 2 | 1 2 1 1 | 1 22 | (-) 946 | 0.004328 |
| 3 1 1 2 | 1 5 1 1 | 1 25 | (-) 1081 | -0.004449 |
| 3 1 1 2 | 1 6 1 1 | 1 26 | (-) 1126 | -0.004747 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.006835 |
| 3 1 1 2 | 1 9 1 1 | 1 29 | (-) 1261 | -0.011113 |
| 3 1 1 2 | 1 10 1 1 | 1 30 | (-) 1306 | 0.006319 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | (-) 923 | -0.006560 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | 0.003992 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | (+) 1282 | -0.006446 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | (+) 1283 | -0.012895 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | (-) 1283 | -0.009944 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | (+) 1284 | -0.005337 |
| 1 1 3 2 | 1 7 1 1 | 25 27 | (-) 1195 | -0.009944 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | (-) 1212 | 0.006561 |
| 1 1 3 2 | 2 9 1 1 | 26 29 | (-) 1286 | -0.004219 |
| 1 1 3 2 | 1 10 1 1 | 25 30 | (-) 1330 | -0.004219 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.016653 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.004847 |
| 4 1 1 1 | 3 6 2 2 | 7 27 | (-) 2760 | 0.004876 |
| 4 1 1 1 | 1 20 1 2 | 1 41 | (+) 3146 | 0.006337 |
| 4 1 1 1 | 1 20 1 2 | 1 41 | (-) 3146 | 0.008199 |
| 4 1 1 1 | 4 20 1 2 | 4 41 | (+) 3149 | -0.004902 |
| 4 1 1 1 | 4 20 1 2 | 4 41 | (-) 3149 | 0.003590 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (+) 2543 | -0.013366 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.017007 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | (+) 2545 | -0.007833 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | 0.007718 |
| 3 1 2 1 | 9 19 1 1 | 17 19 | (+) 2546 | 0.006655 |
| 3 1 2 1 | 9 19 1 1 | 17 19 | (-) 2546 | -0.009282 |
| 3 1 2 1 | 2 20 1 1 | 10 20 | (-) 2567 | -0.005479 |
| 3 1 2 1 | 4 20 1 1 | 12 20 | (-) 2569 | -0.004000 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.013435 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (+) 3163 | -0.013364 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.017004 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.013435 |
| 3 1 2 1 | 6 21 1 2 | 14 42 | (-) 3187 | -0.005222 |
| 3 1 2 1 | 8 21 1 2 | 16 42 | (-) 3189 | 0.004998 |
| 2 1 3 1 | 3 18 1 1 | 21 18 | (-) 2522 | 0.007413 |
| 2 1 3 1 | 4 18 1 1 | 22 18 | (+) 2523 | 0.003884 |
| 2 1 3 1 | 5 18 1 1 | 23 18 | (+) 2524 | 0.006687 |
| 2 1 3 1 | 5 18 1 1 | 23 18 | (-) 2524 | -0.006021 |
| 2 1 3 1 | 6 18 1 1 | 24 18 | (+) 2525 | 0.004640 |
| 2 1 3 1 | 6 18 1 1 | 24 18 | (-) 2525 | -0.003921 |
| 2 1 3 1 | 7 18 1 1 | 25 18 | (+) 2526 | -0.006337 |
| 2 1 3 1 | 7 18 1 1 | 25 18 | (-) 2526 | -0.008199 |
| 2 1 3 1 | 10 18 1 1 | 28 18 | (+) 2529 | -0.004902 |
| 2 1 3 1 | 10 18 1 1 | 28 18 | (-) 2529 | 0.003590 |
| 2 1 3 1 | 2 20 1 1 | 20 20 | (+) 2577 | 0.008612 |
| 2 1 3 1 | 2 20 1 1 | 20 20 | (-) 2577 | -0.005223 |
| 2 1 3 1 | 4 20 1 1 | 22 20 | (-) 2579 | 0.004998 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | 0.007291 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.006434 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005185 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | 0.006465 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | -0.008727 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.005041 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.005536 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.003808 |
| 2 1 3 1 | 7 5 1 2 | 25 26 | (-) 2750 | 0.003770 |
| 2 1 3 1 | 7 19 1 2 | 25 40 | (-) 3142 | 0.007414 |
| 2 1 3 1 | 8 19 1 2 | 26 40 | (+) 3143 | 0.003884 |
| 2 1 3 1 | 9 19 1 2 | 27 40 | (+) 3144 | 0.006687 |
| 2 1 3 1 | 9 19 1 2 | 27 40 | (-) 3144 | -0.006022 |
| 2 1 3 1 | 10 19 1 2 | 28 40 | (+) 3145 | 0.004640 |
| 2 1 3 1 | 10 19 1 2 | 28 40 | (-) 3145 | -0.003921 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | (+) 3165 | -0.007833 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | 0.007718 |
| 2 1 3 1 | 3 20 1 2 | 21 41 | (+) 3166 | 0.006655 |
| 2 1 3 1 | 3 20 1 2 | 21 41 | (-) 3166 | -0.009283 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.016653 |
| 2 1 3 1 | 6 21 1 2 | 24 42 | (-) 3197 | -0.005479 |
| 2 1 3 1 | 8 21 1 2 | 26 42 | (-) 3199 | -0.004000 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | 0.006465 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | -0.008727 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.005041 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.005536 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.003808 |
| 4 2 1 2 | 1 7 1 1 | 1 49 | (+) 3370 | -0.008611 |
| 4 2 1 2 | 1 7 1 1 | 1 49 | (-) 3370 | 0.004876 |
| 3 2 2 2 | 3 7 1 1 | 11 49 | (-) 3380 | 0.003770 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | 0.007292 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.006434 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005185 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.004847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.199215
Printed all double excitations greater than 0.003539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0924 %
Double Excitation Contribution (+/-): 0.2223 % / 0.6853 %
||T1||/||T2|| : 10.4489
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 | | -0.689576 |
| 3 2 | 1 1 | 9 | | 0.689576 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.021394 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.021395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.199090
Printed all double excitations greater than 0.019054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2711 %
Double Excitation Contribution (+/-): 0.1968 % / 0.5321 %
||T1||/||T2|| : 11.6701
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 | | 0.678175 |
| 3 2 | 2 1 | 10 | | 0.678088 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004757 |
| 3 2 1 1 | 2 1 2 1 | 12 1 | (-) 12 | 0.003714 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | 0.004755 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005474 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | (-) 496 | -0.003715 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005477 |
| 4 2 2 1 | 1 1 1 1 | 21 1 | (-) 21 | -0.004103 |
| 4 2 2 1 | 1 2 1 1 | 21 2 | (-) 66 | 0.003993 |
| 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | 0.008238 |
| 4 2 2 1 | 1 3 1 2 | 21 13 | (-) 561 | 0.005322 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | (-) 70 | -0.008904 |
| 1 2 3 1 | 2 2 1 1 | 26 2 | (-) 71 | -0.003598 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | -0.006127 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.014686 |
| 1 2 3 1 | 5 2 1 2 | 29 12 | (-) 524 | 0.003530 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | -0.006098 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | -0.006128 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.014688 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | 0.006097 |
| 3 1 1 2 | 1 5 1 1 | 1 25 | (-) 1081 | 0.004098 |
| 3 1 1 2 | 2 5 1 1 | 2 25 | (-) 1082 | -0.003991 |
| 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | -0.008246 |
| 3 1 1 2 | 3 5 2 1 | 13 25 | (-) 1093 | -0.005323 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | (-) 1262 | -0.008906 |
| 3 1 1 2 | 2 10 1 1 | 2 30 | (-) 1307 | 0.003599 |
| 3 1 1 2 | 2 13 2 1 | 12 33 | (-) 1452 | -0.003531 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | (-) 921 | -0.005522 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | -0.010410 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | -0.011557 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | (+) 1283 | 0.003523 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | (+) 1284 | 0.004062 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | 0.004299 |
| 4 1 2 2 | 1 10 1 1 | 21 30 | (-) 1326 | 0.003445 |
| 1 1 3 2 | 9 1 1 1 | 33 21 | (-) 933 | -0.004373 |
| 1 1 3 2 | 1 3 1 1 | 25 23 | (-) 1015 | 0.004212 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | -0.011561 |
| 1 1 3 2 | 2 5 1 1 | 26 25 | (-) 1106 | -0.003446 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | (-) 1122 | 0.005526 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | 0.004296 |
| 1 1 3 2 | 7 9 1 1 | 31 29 | (-) 1291 | -0.003439 |
| 1 1 3 2 | 20 9 1 1 | 44 29 | (-) 1304 | 0.004213 |
| 1 1 3 2 | 1 13 1 1 | 25 33 | (+) 1465 | 0.003420 |
| 1 1 3 2 | 1 15 1 1 | 25 35 | (-) 1555 | -0.003439 |
| 1 1 3 2 | 2 17 1 1 | 26 37 | (+) 1646 | -0.003888 |
| 1 1 3 2 | 18 17 1 1 | 42 37 | (-) 1662 | -0.004374 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.004394 |
| 4 1 1 1 | 1 21 1 1 | 1 21 | (-) 2586 | -0.004159 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (+) 2588 | -0.006703 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | -0.008622 |
| 4 1 1 1 | 4 21 1 1 | 4 21 | (-) 2589 | -0.004599 |
| 4 1 1 1 | 4 1 1 2 | 4 22 | (-) 2617 | -0.003823 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | (-) 2670 | 0.004783 |
| 4 1 1 1 | 1 4 1 2 | 1 25 | (-) 2698 | -0.005298 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.004076 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | -0.003671 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | -0.004054 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | 0.006005 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | 0.011887 |
| 3 1 2 1 | 6 1 1 2 | 14 22 | (-) 2627 | 0.003762 |
| 3 1 2 1 | 8 1 1 2 | 16 22 | (-) 2629 | -0.003524 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.003973 |
| 3 1 2 1 | 9 6 1 2 | 17 27 | (-) 2770 | 0.003793 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.003415 |
| 3 1 2 1 | 6 8 1 2 | 14 29 | (-) 2823 | -0.003498 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | -0.004051 |
| 2 1 3 1 | 1 20 1 1 | 19 20 | (+) 2576 | -0.003530 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | 0.003875 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | (+) 2605 | -0.016037 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | 0.012582 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.007511 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | 0.007476 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.005706 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | -0.005240 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | (-) 2611 | -0.003624 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | 0.007044 |
| 2 1 3 1 | 6 1 1 2 | 24 22 | (-) 2637 | 0.004320 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.004019 |
| 2 1 3 1 | 8 1 1 2 | 26 22 | (-) 2639 | -0.003556 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.005450 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | 0.008948 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | -0.013927 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.004655 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.006853 |
| 2 1 3 1 | 1 3 1 2 | 19 24 | (-) 2688 | -0.003540 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.003433 |
| 2 1 3 1 | 9 11 1 2 | 27 32 | (-) 2920 | 0.003852 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.003634 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | -0.003668 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.004392 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | 0.003875 |
| 4 2 1 2 | 1 1 2 1 | 5 43 | (-) 3206 | -0.004158 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (+) 3208 | 0.006705 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.008623 |
| 4 2 1 2 | 4 1 2 1 | 8 43 | (-) 3209 | -0.004600 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | (-) 3231 | -0.003625 |
| 4 2 1 2 | 4 2 2 1 | 8 44 | (-) 3237 | 0.003824 |
| 4 2 1 2 | 2 3 1 1 | 2 45 | (-) 3259 | -0.003525 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.003974 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | 0.008950 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | -0.013929 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.004656 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.006854 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | (-) 3290 | 0.004784 |
| 4 2 1 2 | 1 5 2 1 | 5 47 | (-) 3318 | -0.003540 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.003433 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.003417 |
| 4 2 1 2 | 4 9 2 1 | 8 51 | (-) 3433 | -0.003499 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | -0.006005 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | 0.007042 |
| 3 2 2 2 | 10 2 1 1 | 18 44 | (-) 3247 | 0.004319 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | (+) 3225 | -0.016048 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | 0.012588 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.007513 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | 0.007477 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.005703 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.005239 |
| 2 2 3 2 | 2 2 1 1 | 20 44 | (-) 3249 | -0.003557 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.005451 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | 0.011886 |
| 2 2 3 2 | 10 2 1 1 | 28 44 | (-) 3257 | 0.003761 |
| 2 2 3 2 | 5 4 1 1 | 23 46 | (+) 3308 | 0.003530 |
| 2 2 3 2 | 5 4 1 1 | 23 46 | (-) 3308 | -0.005297 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.004019 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.004076 |
| 2 2 3 2 | 3 7 1 1 | 21 49 | (-) 3390 | 0.003793 |
| 4 3 1 3 | 3 3 1 1 | 3 55 | (-) 3540 | 0.003853 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.003635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.199270
Printed all double excitations greater than 0.003415
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 : -460.2759842719096355
Iter. 1: Coupled cluster CCSD energy : -460.2909593073851511
Iter. 2: Coupled cluster CCSD energy : -460.2965732731981916
Iter. 3: Coupled cluster CCSD energy : -460.2965413254852365
Iter. 4: Coupled cluster CCSD energy : -460.2965822435482437
Iter. 5: Coupled cluster CCSD energy : -460.2965837167643599
Iter. 6: Coupled cluster CCSD energy : -460.2965842951592776
Iter. 7: Coupled cluster CCSD energy : -460.2965847389673399
Iter. 8: Coupled cluster CCSD energy : -460.2965847305480906
CCSD energy converged to within 0.10D-07 is -460.296584730548
Final 2-norm of the CC vector function: 9.02898954D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0672259617
Total RSTAR energy: -460.2759842719
Total CCSD energy: -460.2965847305
+--------------------------------------------+
! 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 0.3791842456 10.3181281935
2 0.5941161909 16.1667239350
3 0.5962807869 16.2256255890
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.917400484942107
@@ 1 2 -459.702468539682229
@@ 1 3 -459.700303943661481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0115 %
Double Excitation Contribution : 4.9885 %
||T1||/||T2|| : 4.3642
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 | | 0.945339 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.105027 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.047974 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.049422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.194948
Printed all double excitations greater than 0.044670
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0530 %
Double Excitation Contribution : 3.9470 %
||T1||/||T2|| : 4.9331
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 | | -0.683303 |
| 3 3 | 1 1 | 53 | | 0.683303 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.042367 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.042367 |
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.049677 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.049677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.196013
Printed all double excitations greater than 0.039734
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1378 %
Double Excitation Contribution : 8.8622 %
||T1||/||T2|| : 3.2069
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 | | 0.836593 |
| 1 1 | 3 2 | 24 | | 0.235958 |
| 2 2 | 2 1 | 44 | | -0.233326 |
| 3 3 | 2 1 | 54 | | -0.233326 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.098599 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.155237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.190932
Printed all double excitations greater than 0.059539
--------------------------
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 0.2302454060 6.2652962051
2 0.5469044202 14.8820263044
3 0.5503768211 14.9765151387
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.066339324554917
@@ 1 2 -459.749680310341887
@@ 1 3 -459.746207909467557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3107 %
Double Excitation Contribution (+/-): 0.1385 % / 0.5508 %
||T1||/||T2|| : 12.0029
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 | | 0.946193 |
| 1 1 | 2 2 | 23 | | 0.250830 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.018410 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.021073 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.018408 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.018408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199309
Printed all double excitations greater than 0.016605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1122 %
Double Excitation Contribution (+/-): 0.2336 % / 0.6543 %
||T1||/||T2|| : 10.5656
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 | | 0.262284 |
| 2 2 | 1 1 | 43 | | 0.640247 |
| 3 3 | 1 1 | 53 | | 0.640256 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.026610 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.026610 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.024772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.018845
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0040 %
Double Excitation Contribution (+/-): 0.1991 % / 0.7969 %
||T1||/||T2|| : 9.9700
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 | | -0.212995 |
| 1 1 | 2 2 | 23 | | 0.872872 |
| 2 2 | 1 1 | 43 | | -0.207661 |
| 3 3 | 1 1 | 53 | | -0.207694 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.025221 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.020363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.199001
Printed all double excitations greater than 0.019960
*******************************************************************************
--------------------------
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 0.1991259956 5.4184939711
2 0.4777112527 12.9991844395
3 0.5451945321 14.8354978816
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.097458734996451
@@ 2 2 -459.818873477816680
@@ 2 3 -459.751390198466879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0401 %
Double Excitation Contribution : 7.9599 %
||T1||/||T2|| : 3.4004
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 | | 0.936123 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.181464 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.070079 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.059155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.191875
Printed all double excitations greater than 0.056426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8187 %
Double Excitation Contribution : 6.1813 %
||T1||/||T2|| : 3.8959
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 | | 0.921207 |
| 1 2 | 3 1 | 23 | | 0.211151 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.050738 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.128262 |
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | -0.052708 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.074873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.193720
Printed all double excitations greater than 0.049724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3908 %
Double Excitation Contribution : 4.6092 %
||T1||/||T2|| : 4.5493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 23 | | 0.950382 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.056986 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.079548 |
| 2 1 1 1 | 6 13 1 2 | 6 34 | 1491 | 0.043197 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.051133 |
| 1 3 2 3 | 5 5 1 1 | 25 57 | 2545 | -0.043197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.195336
Printed all double excitations greater than 0.042938
*******************************************************************************
--------------------------
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 0.1810887576 4.9276757602
2 0.4609999450 12.5444466249
3 0.5292766183 14.4023494143
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.115495972909912
@@ 2 2 -459.835584785519757
@@ 2 3 -459.767308112232968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2152 %
Double Excitation Contribution (+/-): 0.1635 % / 1.6214 %
||T1||/||T2|| : 7.4180
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 | | 0.960286 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.078120 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.034325 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.027533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.198207
Printed all double excitations greater than 0.026720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3443 %
Double Excitation Contribution (+/-): 0.3220 % / 1.3337 %
||T1||/||T2|| : 7.7070
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 | | 0.906828 |
| 1 2 | 3 1 | 23 | | 0.314780 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.036132 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.063590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.198337
Printed all double excitations greater than 0.025735
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6074 %
Double Excitation Contribution (+/-): 0.2450 % / 1.1475 %
||T1||/||T2|| : 8.4149
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 | | -0.287726 |
| 1 2 | 3 1 | 23 | | 0.936361 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.043273 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.029937 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.025938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198603
Printed all double excitations greater than 0.023601
*******************************************************************************
--------------------------
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 0.1991259956 5.4184939711
2 0.4777112527 12.9991844395
3 0.5451945321 14.8354978816
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.097458734996451
@@ 3 2 -459.818873477816680
@@ 3 3 -459.751390198466936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0401 %
Double Excitation Contribution : 7.9599 %
||T1||/||T2|| : 3.4004
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 | | 0.936123 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.059155 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.181464 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.070079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.191875
Printed all double excitations greater than 0.056426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8187 %
Double Excitation Contribution : 6.1813 %
||T1||/||T2|| : 3.8959
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 | | 0.921207 |
| 1 3 | 3 1 | 27 | | 0.211151 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.050738 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.128262 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | -0.052708 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.074873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.193720
Printed all double excitations greater than 0.049724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3908 %
Double Excitation Contribution : 4.6092 %
||T1||/||T2|| : 4.5493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | 0.950382 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 7 1 2 | 28 28 | 1243 | -0.043197 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.056986 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.051133 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.079548 |
| 1 1 3 1 | 5 18 1 2 | 29 39 | 1739 | -0.043197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.195336
Printed all double excitations greater than 0.042938
*******************************************************************************
--------------------------
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 0.1810887576 4.9276757602
2 0.4609999450 12.5444466249
3 0.5292766183 14.4023494143
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.115495972909969
@@ 3 2 -459.835584785519757
@@ 3 3 -459.767308112232968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2152 %
Double Excitation Contribution (+/-): 0.1635 % / 1.6214 %
||T1||/||T2|| : 7.4180
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 | | 0.960286 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.027533 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.078120 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.034325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.198207
Printed all double excitations greater than 0.026720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3443 %
Double Excitation Contribution (+/-): 0.3220 % / 1.3337 %
||T1||/||T2|| : 7.7070
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 | | 0.906828 |
| 1 3 | 3 1 | 27 | | 0.314780 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.036132 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.063590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.198337
Printed all double excitations greater than 0.025735
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6074 %
Double Excitation Contribution (+/-): 0.2450 % / 1.1475 %
||T1||/||T2|| : 8.4149
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 | | -0.287726 |
| 1 3 | 3 1 | 27 | | 0.936361 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.043273 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.025938 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.029937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198603
Printed all double excitations greater than 0.023601
*******************************************************************************
--------------------------
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 0.5941162834 16.1667264543
2 0.5953210190 16.1995089772
3 0.6444166466 17.5354689625
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.702468447098340
@@ 4 2 -459.701263711513889
@@ 4 3 -459.652168083928757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4395 %
Double Excitation Contribution : 4.5605 %
||T1||/||T2|| : 4.5746
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 | | 0.681116 |
| 3 2 | 1 1 | 9 | | 0.681116 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.055358 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.043680 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.043680 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.055358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.195386
Printed all double excitations greater than 0.042711
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6638 %
Double Excitation Contribution : 4.3362 %
||T1||/||T2|| : 4.6970
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 | | 0.675477 |
| 3 2 | 1 1 | 9 | | -0.675478 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | 0.043416 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.043416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.195616
Printed all double excitations greater than 0.041647
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4108 %
Double Excitation Contribution : 4.5892 %
||T1||/||T2|| : 4.5596
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 | | -0.670756 |
| 3 2 | 2 1 | 10 | | 0.670744 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | -0.043779 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | -0.043779 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | -0.043779 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | 0.043779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.195357
Printed all double excitations greater than 0.042845
*******************************************************************************
--------------------------
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 0.5750661280 15.6483453539
2 0.5966135480 16.2346804805
3 0.6197833306 16.8651623362
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.721518602595381
@@ 4 2 -459.699971182511547
@@ 4 3 -459.676801399935698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9176 %
Double Excitation Contribution (+/-): 0.1947 % / 0.8877 %
||T1||/||T2|| : 9.5597
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 | | 0.683908 |
| 3 2 | 1 1 | 9 | | 0.683908 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.022414 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.022414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.020808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5375 %
Double Excitation Contribution (+/-): 0.2021 % / 1.2604 %
||T1||/||T2|| : 8.2082
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 | | -0.689615 |
| 3 2 | 1 1 | 9 | | 0.689615 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.034749 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.026528 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.026528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198532
Printed all double excitations greater than 0.024187
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8592 %
Double Excitation Contribution (+/-): 0.1585 % / 0.9823 %
||T1||/||T2|| : 9.3091
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 | | 0.676929 |
| 3 2 | 2 1 | 10 | | 0.676930 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | -0.024483 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | -0.024483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.198856
Printed all double excitations greater than 0.021362
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 : -460.2965847305480906
Iter. 1: Coupled cluster CC3 energy : -460.3047446896832753
Iter. 2: Coupled cluster CC3 energy : -460.3051590405315778
Iter. 3: Coupled cluster CC3 energy : -460.3053621923917262
Iter. 4: Coupled cluster CC3 energy : -460.3053760442813314
Iter. 5: Coupled cluster CC3 energy : -460.3053725712919118
Iter. 6: Coupled cluster CC3 energy : -460.3053723682547229
Iter. 7: Coupled cluster CC3 energy : -460.3053722530004848
Iter. 8: Coupled cluster CC3 energy : -460.3053721267141327
Iter. 9: Coupled cluster CC3 energy : -460.3053721187876022
CC3 energy converged to within 0.10D-07 is -460.305372118788
Final 2-norm of the CC vector function: 6.52444915D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0672259617
Total RSTAR energy: -460.2965847305
Total CC3 energy: -460.3053721188
+--------------------------------------------+
! 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= 0.596281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3748868203 10.2011893023
2 0.5739454590 15.6178504014
3 0.5816567958 15.8276865492
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.930485298493977
@@ 1 2 -459.731426659751719
@@ 1 3 -459.723715322975750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0654 %
Double Excitation Contribution : 5.9346 %
||T1||/||T2|| : 3.9812
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 | | 0.941867 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.122562 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.051331 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.049350 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.049320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.193975
Printed all double excitations greater than 0.048722
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.7529 %
Double Excitation Contribution : 52.2471 %
||T1||/||T2|| : 0.9560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.521545 |
| 1 1 | 2 2 | 23 | | 0.307304 |
| 2 2 | 2 1 | 44 | | -0.148926 |
| 3 3 | 2 1 | 54 | | -0.148926 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.282854 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.224722 |
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.317547 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.317547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8620
Printed all single excitations greater than 0.138207
Printed all double excitations greater than 0.144564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.5525 %
Double Excitation Contribution : 79.4475 %
||T1||/||T2|| : 0.5086
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 | | 0.315353 |
| 3 3 | 1 1 | 53 | | -0.315353 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.539783 |
| 1 1 2 2 | 2 1 1 1 | 22 21 | 2205 | 0.187307 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.539783 |
| 1 1 3 3 | 2 1 1 1 | 26 25 | 3338 | -0.187307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9229
Printed all single excitations greater than 0.090670
Printed all double excitations greater than 0.178267
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= 0.581657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374929 10.202331
2 0.574286 15.627130
3 0.582313 15.845541
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= 0.582313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374927 10.202290
2 0.574276 15.626847
3 0.582291 15.844945
Converged root to diff. 0.000022 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.723081102547667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0708 %
Double Excitation Contribution : 5.9292 %
||T1||/||T2|| : 3.9832
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 | | 0.941892 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.122479 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.051314 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.049334 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.049324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.193980
Printed all double excitations greater than 0.048700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.0301 %
Double Excitation Contribution : 51.9699 %
||T1||/||T2|| : 0.9613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.521875 |
| 1 1 | 2 2 | 23 | | 0.310270 |
| 2 2 | 2 1 | 44 | | -0.149819 |
| 3 3 | 2 1 | 54 | | -0.149819 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.282288 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.224999 |
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.315883 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.315883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8622
Printed all single excitations greater than 0.138608
Printed all double excitations greater than 0.144180
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.5746 %
Double Excitation Contribution : 77.4254 %
||T1||/||T2|| : 0.5400
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 | | 0.331388 |
| 3 3 | 1 1 | 53 | | -0.331388 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.532107 |
| 1 1 2 2 | 2 1 1 1 | 22 21 | 2205 | 0.185587 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.532107 |
| 1 1 3 3 | 2 1 1 1 | 26 25 | 3338 | -0.185587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9246
Printed all single excitations greater than 0.095026
Printed all double excitations greater than 0.175983
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= 0.574276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374946 10.202802
2 0.574455 15.631726
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= 0.574455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374946 10.202791
2 0.574453 15.631650
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.730919538049363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0721 %
Double Excitation Contribution : 5.9279 %
||T1||/||T2|| : 3.9836
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 | | 0.941901 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.122454 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.051316 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.049329 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.049329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.193982
Printed all double excitations greater than 0.048695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.1747 %
Double Excitation Contribution : 51.8253 %
||T1||/||T2|| : 0.9641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.522051 |
| 1 1 | 2 2 | 23 | | 0.311810 |
| 2 2 | 2 1 | 44 | | -0.150252 |
| 3 3 | 2 1 | 54 | | -0.150252 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.282078 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.225159 |
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.314993 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.314993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8623
Printed all single excitations greater than 0.138816
Printed all double excitations greater than 0.143980
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.374946
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375486 10.217505
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.375486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375485 10.217476
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.929886771776296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1520 %
Double Excitation Contribution : 5.8480 %
||T1||/||T2|| : 4.0125
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 | | 0.942225 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.120989 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.051073 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.048975 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.049405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.194064
Printed all double excitations greater than 0.048365
--------------------------
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= 0.550377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2308827453 6.2826390901
2 0.5458923559 14.8544866328
3 0.5490183139 14.9395482791
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.074489373478173
@@ 1 2 -459.759479762920989
@@ 1 3 -459.756353804842149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2161 %
Double Excitation Contribution (+/-): 0.1577 % / 0.6261 %
||T1||/||T2|| : 11.2506
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 | | 0.946274 |
| 1 1 | 2 2 | 23 | | 0.249776 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.020726 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.023008 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.019959 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.019959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199215
Printed all double excitations greater than 0.017707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9178 %
Double Excitation Contribution (+/-): 0.2732 % / 0.8090 %
||T1||/||T2|| : 9.5606
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 | | 0.311925 |
| 2 2 | 1 1 | 43 | | 0.626718 |
| 3 3 | 1 1 | 53 | | 0.626721 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.032086 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.032086 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.026842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.020806
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7932 %
Double Excitation Contribution (+/-): 0.2450 % / 0.9618 %
||T1||/||T2|| : 9.0480
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 | | -0.205037 |
| 1 1 | 2 2 | 23 | | 0.852298 |
| 2 2 | 1 1 | 43 | | -0.235823 |
| 3 3 | 1 1 | 53 | | -0.235843 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.028440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021971
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= 0.549018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230883 6.282642
2 0.545892 14.854473
3 0.549019 14.939559
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 -459.756353408289044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2161 %
Double Excitation Contribution (+/-): 0.1577 % / 0.6261 %
||T1||/||T2|| : 11.2506
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 | | 0.946274 |
| 1 1 | 2 2 | 23 | | 0.249776 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.020726 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.023008 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.019959 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.019959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199215
Printed all double excitations greater than 0.017707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9178 %
Double Excitation Contribution (+/-): 0.2732 % / 0.8090 %
||T1||/||T2|| : 9.5607
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 | | 0.311870 |
| 2 2 | 1 1 | 43 | | 0.626735 |
| 3 3 | 1 1 | 53 | | 0.626738 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.032085 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.032085 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.026843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.020806
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7932 %
Double Excitation Contribution (+/-): 0.2450 % / 0.9618 %
||T1||/||T2|| : 9.0479
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 | | -0.205049 |
| 1 1 | 2 2 | 23 | | 0.852329 |
| 2 2 | 1 1 | 43 | | -0.235754 |
| 3 3 | 1 1 | 53 | | -0.235773 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.028441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021971
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= 0.545892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230883 6.282648
2 0.545891 14.854443
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.759481349888347
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2161 %
Double Excitation Contribution (+/-): 0.1577 % / 0.6261 %
||T1||/||T2|| : 11.2506
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 | | 0.946274 |
| 1 1 | 2 2 | 23 | | 0.249777 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.020726 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.023008 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.019959 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.019959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199215
Printed all double excitations greater than 0.017707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9178 %
Double Excitation Contribution (+/-): 0.2732 % / 0.8090 %
||T1||/||T2|| : 9.5607
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 | | 0.311871 |
| 2 2 | 1 1 | 43 | | 0.626735 |
| 3 3 | 1 1 | 53 | | 0.626738 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.032085 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.032085 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.026843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.020806
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.230883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231115 6.288961
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.231115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231115 6.288960
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.074257079974814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2267 %
Double Excitation Contribution (+/-): 0.1555 % / 0.6178 %
||T1||/||T2|| : 11.3274
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 | | 0.946281 |
| 1 1 | 2 2 | 23 | | 0.249870 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.020422 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.022794 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.019810 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.019810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199225
Printed all double excitations greater than 0.017588
*******************************************************************************
--------------------------
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= 0.545195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1929235219 5.2497160765
2 0.4741756163 12.9029748788
3 0.5424124588 14.7597938166
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.112448596927209
@@ 2 2 -459.831196502463968
@@ 2 3 -459.762959659989008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8855 %
Double Excitation Contribution : 10.1145 %
||T1||/||T2|| : 2.9811
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 | | 0.924024 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.216683 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.079608 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.063853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.189616
Printed all double excitations greater than 0.063607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9784 %
Double Excitation Contribution : 8.0216 %
||T1||/||T2|| : 3.3862
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 | | 0.912057 |
| 1 2 | 3 1 | 23 | | 0.203829 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.056715 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.161260 |
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | -0.061179 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.085543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.191811
Printed all double excitations greater than 0.056645
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8840 %
Double Excitation Contribution : 6.1160 %
||T1||/||T2|| : 3.9180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 23 | | 0.942940 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.106396 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.086655 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.057732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.193787
Printed all double excitations greater than 0.049461
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= 0.542412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192932 5.249935
2 0.474174 12.902943
3 0.542417 14.759913
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.762955281893028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8857 %
Double Excitation Contribution : 10.1143 %
||T1||/||T2|| : 2.9811
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 | | 0.924028 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.216678 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.079606 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.063853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.189616
Printed all double excitations greater than 0.063606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9783 %
Double Excitation Contribution : 8.0217 %
||T1||/||T2|| : 3.3862
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 | | 0.912063 |
| 1 2 | 3 1 | 23 | | 0.203820 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.056717 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.161260 |
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | -0.061179 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.085543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.191811
Printed all double excitations greater than 0.056645
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8855 %
Double Excitation Contribution : 6.1145 %
||T1||/||T2|| : 3.9185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 23 | | 0.942951 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.106371 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.086641 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.057718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.193789
Printed all double excitations greater than 0.049455
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= 0.474174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193149 5.255863
2 0.474262 12.905313
Converged root to diff. -0.000087 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.831110560411730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9601 %
Double Excitation Contribution : 10.0399 %
||T1||/||T2|| : 2.9934
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 | | 0.924461 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.215471 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.079333 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.063738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.189695
Printed all double excitations greater than 0.063372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0462 %
Double Excitation Contribution : 7.9538 %
||T1||/||T2|| : 3.4019
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 | | 0.912464 |
| 1 2 | 3 1 | 23 | | 0.203867 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.056647 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.159980 |
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | -0.060938 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.085130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.191881
Printed all double excitations greater than 0.056405
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.193149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193967 5.278109
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.193967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193965 5.278057
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.111407090116359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2095 %
Double Excitation Contribution : 9.7905 %
||T1||/||T2|| : 3.0355
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 | | 0.925906 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.211409 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.078404 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.063319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.189957
Printed all double excitations greater than 0.062580
*******************************************************************************
--------------------------
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= 0.529277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1768247215 4.8116454351
2 0.4583220326 12.4715769197
3 0.5257867733 14.3073858995
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.128547397266857
@@ 2 2 -459.847050086233367
@@ 2 3 -459.779585345535850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7393 %
Double Excitation Contribution (+/-): 0.1952 % / 2.0656 %
||T1||/||T2|| : 6.5752
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 | | 0.957177 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.094095 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.039004 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.031034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.197726
Printed all double excitations greater than 0.030072
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7076 %
Double Excitation Contribution (+/-): 0.4859 % / 1.8065 %
||T1||/||T2|| : 6.5286
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 | | 0.904459 |
| 1 2 | 3 1 | 23 | | 0.310641 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.049150 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.081010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.197694
Printed all double excitations greater than 0.030281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1182 %
Double Excitation Contribution (+/-): 0.2897 % / 2.5921 %
||T1||/||T2|| : 5.8052
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 | | -0.299994 |
| 1 2 | 3 1 | 23 | | 0.921998 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.118630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197097
Printed all double excitations greater than 0.033952
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= 0.525787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176825 4.811645
2 0.458313 12.471343
3 0.525785 14.307333
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.779587297942385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7393 %
Double Excitation Contribution (+/-): 0.1952 % / 2.0655 %
||T1||/||T2|| : 6.5752
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 | | 0.957179 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.094095 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.039004 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.031035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.197726
Printed all double excitations greater than 0.030071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7076 %
Double Excitation Contribution (+/-): 0.4859 % / 1.8065 %
||T1||/||T2|| : 6.5286
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 | | 0.904482 |
| 1 2 | 3 1 | 23 | | 0.310584 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.049151 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.081012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.197694
Printed all double excitations greater than 0.030281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1182 %
Double Excitation Contribution (+/-): 0.2897 % / 2.5921 %
||T1||/||T2|| : 5.8052
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 | | -0.299912 |
| 1 2 | 3 1 | 23 | | 0.922026 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.118632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197097
Printed all double excitations greater than 0.033952
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= 0.458313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176993 4.816232
2 0.458388 12.473365
Converged root to diff. -0.000074 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.846984393433615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7565 %
Double Excitation Contribution (+/-): 0.1941 % / 2.0494 %
||T1||/||T2|| : 6.6010
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 | | 0.957309 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.093514 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.038873 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.030880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.197744
Printed all double excitations greater than 0.029957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7332 %
Double Excitation Contribution (+/-): 0.4784 % / 1.7885 %
||T1||/||T2|| : 6.5661
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 | | 0.904676 |
| 1 2 | 3 1 | 23 | | 0.310532 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.048580 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.080345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.197720
Printed all double excitations greater than 0.030112
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.176993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177613 4.833106
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.177613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177613 4.833102
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.127758875698532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8139 %
Double Excitation Contribution (+/-): 0.1904 % / 1.9957 %
||T1||/||T2|| : 6.6891
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 | | 0.957731 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.091580 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.038404 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.030386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.197802
Printed all double excitations greater than 0.029571
*******************************************************************************
--------------------------
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= 0.545195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1929235219 5.2497160765
2 0.4741756163 12.9029748788
3 0.5424124588 14.7597938166
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.112448596927209
@@ 3 2 -459.831196502463911
@@ 3 3 -459.762959659989008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8855 %
Double Excitation Contribution : 10.1145 %
||T1||/||T2|| : 2.9811
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 | | 0.924024 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.063853 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.216683 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.079608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.189616
Printed all double excitations greater than 0.063607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9784 %
Double Excitation Contribution : 8.0216 %
||T1||/||T2|| : 3.3862
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 | | 0.912057 |
| 1 3 | 3 1 | 27 | | 0.203829 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.056715 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.161260 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | -0.061179 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.085543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.191811
Printed all double excitations greater than 0.056645
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8840 %
Double Excitation Contribution : 6.1160 %
||T1||/||T2|| : 3.9180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | 0.942940 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.106396 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.057732 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.086655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.193787
Printed all double excitations greater than 0.049461
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= 0.542412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192932 5.249935
2 0.474174 12.902943
3 0.542417 14.759913
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.762955281893028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8857 %
Double Excitation Contribution : 10.1143 %
||T1||/||T2|| : 2.9811
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 | | 0.924028 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.063853 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.216678 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.079606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.189616
Printed all double excitations greater than 0.063606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9783 %
Double Excitation Contribution : 8.0217 %
||T1||/||T2|| : 3.3862
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 | | 0.912063 |
| 1 3 | 3 1 | 27 | | 0.203820 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.056717 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.161260 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | -0.061179 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.085543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.191811
Printed all double excitations greater than 0.056645
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8855 %
Double Excitation Contribution : 6.1145 %
||T1||/||T2|| : 3.9185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | 0.942951 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.106371 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.057718 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.086641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.193789
Printed all double excitations greater than 0.049455
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= 0.474174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193149 5.255863
2 0.474262 12.905313
Converged root to diff. -0.000087 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.831110560411730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9601 %
Double Excitation Contribution : 10.0399 %
||T1||/||T2|| : 2.9934
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 | | 0.924461 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.063738 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.215471 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.079333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.189695
Printed all double excitations greater than 0.063372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0462 %
Double Excitation Contribution : 7.9538 %
||T1||/||T2|| : 3.4019
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 | | 0.912464 |
| 1 3 | 3 1 | 27 | | 0.203867 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.056647 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.159980 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | -0.060938 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.085130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.191881
Printed all double excitations greater than 0.056405
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.193149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193967 5.278109
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.193967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193965 5.278057
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.111407090116359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2095 %
Double Excitation Contribution : 9.7905 %
||T1||/||T2|| : 3.0355
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 | | 0.925906 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.063319 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.211409 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.078404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.189957
Printed all double excitations greater than 0.062580
*******************************************************************************
--------------------------
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= 0.529277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1768247215 4.8116454351
2 0.4583220326 12.4715769197
3 0.5257867733 14.3073858995
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.128547397266857
@@ 3 2 -459.847050086233367
@@ 3 3 -459.779585345535793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7393 %
Double Excitation Contribution (+/-): 0.1952 % / 2.0656 %
||T1||/||T2|| : 6.5752
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 | | 0.957177 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.031034 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.094095 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.039004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.197726
Printed all double excitations greater than 0.030072
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7076 %
Double Excitation Contribution (+/-): 0.4859 % / 1.8065 %
||T1||/||T2|| : 6.5286
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 | | 0.904459 |
| 1 3 | 3 1 | 27 | | 0.310641 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.049150 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.081010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.197694
Printed all double excitations greater than 0.030281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1182 %
Double Excitation Contribution (+/-): 0.2897 % / 2.5921 %
||T1||/||T2|| : 5.8052
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 | | -0.299994 |
| 1 3 | 3 1 | 27 | | 0.921998 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.118630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197097
Printed all double excitations greater than 0.033952
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= 0.525787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176825 4.811645
2 0.458313 12.471343
3 0.525785 14.307333
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.779587297942385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7393 %
Double Excitation Contribution (+/-): 0.1952 % / 2.0655 %
||T1||/||T2|| : 6.5752
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 | | 0.957179 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.031035 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.094095 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.039004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.197726
Printed all double excitations greater than 0.030071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7076 %
Double Excitation Contribution (+/-): 0.4859 % / 1.8065 %
||T1||/||T2|| : 6.5286
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 | | 0.904482 |
| 1 3 | 3 1 | 27 | | 0.310584 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.049151 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.081012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.197694
Printed all double excitations greater than 0.030281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1182 %
Double Excitation Contribution (+/-): 0.2897 % / 2.5921 %
||T1||/||T2|| : 5.8052
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 | | -0.299912 |
| 1 3 | 3 1 | 27 | | 0.922026 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.118632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197097
Printed all double excitations greater than 0.033952
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= 0.458313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176993 4.816232
2 0.458388 12.473365
Converged root to diff. -0.000074 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.846984393433615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7565 %
Double Excitation Contribution (+/-): 0.1941 % / 2.0494 %
||T1||/||T2|| : 6.6010
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 | | 0.957309 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.030880 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.093514 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.038873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.197744
Printed all double excitations greater than 0.029957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7332 %
Double Excitation Contribution (+/-): 0.4784 % / 1.7885 %
||T1||/||T2|| : 6.5661
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 | | 0.904676 |
| 1 3 | 3 1 | 27 | | 0.310532 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.048580 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.080345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.197720
Printed all double excitations greater than 0.030112
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.176993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177613 4.833106
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.177613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177613 4.833102
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.127758875698476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8139 %
Double Excitation Contribution (+/-): 0.1904 % / 1.9957 %
||T1||/||T2|| : 6.6891
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 | | 0.957731 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.030386 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.091580 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.038404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.197802
Printed all double excitations greater than 0.029571
*******************************************************************************
--------------------------
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= 0.644417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5793532425 15.7650036762
2 0.5934060957 16.1474012632
3 0.5934384067 16.1482804908
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.726018876241142
@@ 4 2 -459.711966023067646
@@ 4 3 -459.711933712046175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.3159 %
Double Excitation Contribution : 90.6841 %
||T1||/||T2|| : 0.3205
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 | | -0.209975 |
| 3 2 | 1 1 | 9 | | -0.209975 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.876506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9254
Printed all single excitations greater than 0.061044
Printed all double excitations greater than 0.190456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8000 %
Double Excitation Contribution : 5.2000 %
||T1||/||T2|| : 4.2698
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 | | 0.672822 |
| 3 2 | 1 1 | 9 | | -0.672823 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.045774 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | 0.053311 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.045774 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.053311 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.045774 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.045774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.194731
Printed all double excitations greater than 0.045607
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2486 %
Double Excitation Contribution : 11.7514 %
||T1||/||T2|| : 2.7404
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 | | 0.649742 |
| 3 2 | 1 1 | 9 | | 0.649741 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.244107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.187881
Printed all double excitations greater than 0.068561
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= 0.593438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.581786 15.831200
2 0.593450 16.148597
3 0.593754 16.156855
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= 0.593754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.581772 15.830811
2 0.593450 16.148594
3 0.593751 16.156799
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.711620662474445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.1829 %
Double Excitation Contribution : 86.8171 %
||T1||/||T2|| : 0.3897
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 | | -0.252691 |
| 3 2 | 1 1 | 9 | | -0.252691 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.855341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.072617
Printed all double excitations greater than 0.186351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8198 %
Double Excitation Contribution : 5.1802 %
||T1||/||T2|| : 4.2783
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 | | 0.672894 |
| 3 2 | 1 1 | 9 | | -0.672894 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.045660 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | 0.053061 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.045660 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.053061 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.045660 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.045660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.194751
Printed all double excitations greater than 0.045520
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4525 %
Double Excitation Contribution : 14.5475 %
||T1||/||T2|| : 2.4236
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 | | 0.638144 |
| 3 2 | 1 1 | 9 | | 0.638144 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.291698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.184881
Printed all double excitations greater than 0.076282
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= 0.593450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.581785 15.831180
2 0.593450 16.148597
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.711922075925315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.1829 %
Double Excitation Contribution : 86.8171 %
||T1||/||T2|| : 0.3897
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 | | -0.252691 |
| 3 2 | 1 1 | 9 | | -0.252691 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.855341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.072617
Printed all double excitations greater than 0.186351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8198 %
Double Excitation Contribution : 5.1802 %
||T1||/||T2|| : 4.2783
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 | | 0.672894 |
| 3 2 | 1 1 | 9 | | -0.672894 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.045660 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | 0.053061 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.045660 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.053061 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.045660 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.045660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.194751
Printed all double excitations greater than 0.045520
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.581785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.582308 15.845407
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.582308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.582285 15.844789
Converged root to diff. 0.000023 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.723086836449568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.3488 %
Double Excitation Contribution : 85.6512 %
||T1||/||T2|| : 0.4093
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 | | -0.264190 |
| 3 2 | 1 1 | 9 | | -0.264190 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.848944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9275
Printed all single excitations greater than 0.075760
Printed all double excitations greater than 0.185096
*******************************************************************************
--------------------------
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= 0.619783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5299570738 14.4208655489
2 0.5735580178 15.6073075887
3 0.5956859341 16.2094388225
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.775415045026989
@@ 4 2 -459.731814100999600
@@ 4 3 -459.709686184640475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8710 %
Double Excitation Contribution (+/-): 0.3165 % / 96.8126 %
||T1||/||T2|| : 0.1719
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 | | 0.093605 |
| 2 3 | 2 1 | 20 | | -0.071120 |
| 3 2 | 1 1 | 9 | | -0.093605 |
| 3 2 | 2 1 | 10 | | 0.071120 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.910059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9251
Printed all single excitations greater than 0.033888
Printed all double excitations greater than 0.197108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6865 %
Double Excitation Contribution (+/-): 0.2389 % / 1.0746 %
||T1||/||T2|| : 8.6679
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 | | 0.684328 |
| 3 2 | 1 1 | 9 | | 0.684328 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.027247 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.027247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.198682
Printed all double excitations greater than 0.022922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3416 %
Double Excitation Contribution (+/-): 0.2737 % / 1.3847 %
||T1||/||T2|| : 7.7007
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 | | -0.686528 |
| 3 2 | 1 1 | 9 | | 0.686528 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.028229 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.027609 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | -0.027609 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.028229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198335
Printed all double excitations greater than 0.025755
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= 0.595686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531262 14.456382
2 0.573575 15.607772
3 0.595714 16.210214
Converged root to diff. -0.000028 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.709657708132966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9833 %
Double Excitation Contribution (+/-): 0.3177 % / 96.6990 %
||T1||/||T2|| : 0.1754
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 | | 0.096155 |
| 2 3 | 2 1 | 20 | | -0.071620 |
| 3 2 | 1 1 | 9 | | -0.096155 |
| 3 2 | 2 1 | 10 | | 0.071620 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.909072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9247
Printed all single excitations greater than 0.034545
Printed all double excitations greater than 0.196994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6885 %
Double Excitation Contribution (+/-): 0.2384 % / 1.0731 %
||T1||/||T2|| : 8.6745
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 | | 0.684334 |
| 3 2 | 1 1 | 9 | | 0.684334 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.027215 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.027215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.198684
Printed all double excitations greater than 0.022904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3420 %
Double Excitation Contribution (+/-): 0.2730 % / 1.3849 %
||T1||/||T2|| : 7.7016
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 | | -0.686509 |
| 3 2 | 1 1 | 9 | | 0.686509 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.028201 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.027579 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | -0.027579 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.028201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198335
Printed all double excitations greater than 0.025752
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= 0.573575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532431 14.488182
2 0.573596 15.608353
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.731775681866509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0950 %
Double Excitation Contribution (+/-): 0.3186 % / 96.5864 %
||T1||/||T2|| : 0.1787
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 | | 0.098502 |
| 2 3 | 2 1 | 20 | | -0.072274 |
| 3 2 | 1 1 | 9 | | -0.098502 |
| 3 2 | 2 1 | 10 | | 0.072274 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.908151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9244
Printed all single excitations greater than 0.035185
Printed all double excitations greater than 0.196881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6910 %
Double Excitation Contribution (+/-): 0.2378 % / 1.0712 %
||T1||/||T2|| : 8.6830
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 | | 0.684341 |
| 3 2 | 1 1 | 9 | | 0.684341 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.027164 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.027164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.198687
Printed all double excitations greater than 0.022882
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.532431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.534526 14.545195
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.534526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.534422 14.542375
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.534422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.534427 14.542511
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.770944646649127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2980 %
Double Excitation Contribution (+/-): 0.3200 % / 96.3820 %
||T1||/||T2|| : 0.1847
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 | | 0.102853 |
| 2 3 | 2 1 | 20 | | -0.073150 |
| 3 2 | 1 1 | 9 | | -0.102853 |
| 3 2 | 2 1 | 10 | | 0.073150 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.906507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9239
Printed all single excitations greater than 0.036321
Printed all double excitations greater than 0.196674
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0672259617
Total MP2 energy: -460.2750326050
Total CC2 energy: -460.2759842719
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3815058 | 10.38130 | 83730.833 | 97.09 |
| ^1A1 | 2 | 0.5998127 | 16.32173 | 131643.667 | 97.52 |
| ^1A1 | 3 | 0.6030710 | 16.41040 | 132358.791 | 96.74 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2309592 | 6.28472 | 50689.692 | 99.51 |
| ^3A1 | 2 | 0.5494832 | 14.95220 | 120597.622 | 99.35 |
| ^3A1 | 3 | 0.5521314 | 15.02426 | 121178.840 | 99.35 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2061766 | 5.61035 | 45250.538 | 95.77 |
| ^1B1 | 2 | 0.4801783 | 13.06632 | 105386.952 | 95.62 |
| ^1B1 | 3 | 0.5492616 | 14.94617 | 120548.977 | 96.77 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1850722 | 5.03607 | 40618.642 | 98.94 |
| ^3B1 | 2 | 0.4629799 | 12.59832 | 101612.333 | 98.70 |
| ^3B1 | 3 | 0.5321882 | 14.48158 | 116801.798 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2061766 | 5.61035 | 45250.538 | 95.77 |
| ^1B2 | 2 | 0.4801783 | 13.06632 | 105386.952 | 95.62 |
| ^1B2 | 3 | 0.5492616 | 14.94617 | 120548.977 | 96.77 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1850722 | 5.03607 | 40618.642 | 98.94 |
| ^3B2 | 2 | 0.4629799 | 12.59832 | 101612.333 | 98.70 |
| ^3B2 | 3 | 0.5321882 | 14.48158 | 116801.798 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5998124 | 16.32173 | 131643.605 | 97.11 |
| ^1A2 | 2 | 0.6014924 | 16.36744 | 132012.318 | 97.23 |
| ^1A2 | 3 | 0.6520797 | 17.74399 | 143114.945 | 97.29 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5790208 | 15.75596 | 127080.377 | 99.22 |
| ^3A2 | 2 | 0.6035178 | 16.42255 | 132456.839 | 99.09 |
| ^3A2 | 3 | 0.6249135 | 17.00476 | 137152.649 | 99.27 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8944785216
2 ^1A1 -459.6761715858
3 ^1A1 -459.6729132401
1 ^3A1 -460.0450250399
2 ^3A1 -459.7265010712
3 ^3A1 -459.7238528462
1 ^1B1 -460.0698076504
2 ^1B1 -459.7958059833
3 ^1B1 -459.7267227133
1 ^3B1 -460.0909121178
2 ^3B1 -459.8130044134
3 ^3B1 -459.7437961169
1 ^1B2 -460.0698076504
2 ^1B2 -459.7958059833
3 ^1B2 -459.7267227133
1 ^3B2 -460.0909121178
2 ^3B2 -459.8130044134
3 ^3B2 -459.7437961169
1 ^1A2 -459.6761718683
2 ^1A2 -459.6744918867
3 ^1A2 -459.6239045950
1 ^3A2 -459.6969634669
2 ^3A2 -459.6724665009
3 ^3A2 -459.6510708150
Total SCF energy: -460.0672259617
Total RSTAR energy: -460.2759842719
Total CCSD energy: -460.2965847305
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3791842 | 10.31813 | 83221.322 | 95.01 |
| ^1A1 | 2 | 0.5941162 | 16.16672 | 130393.431 | 96.05 |
| ^1A1 | 3 | 0.5962808 | 16.22563 | 130868.505 | 91.14 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2302454 | 6.26530 | 50533.025 | 99.31 |
| ^3A1 | 2 | 0.5469044 | 14.88203 | 120031.645 | 99.11 |
| ^3A1 | 3 | 0.5503768 | 14.97652 | 120793.749 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1991260 | 5.41849 | 43703.104 | 92.04 |
| ^1B1 | 2 | 0.4777113 | 12.99918 | 104845.500 | 93.82 |
| ^1B1 | 3 | 0.5451945 | 14.83550 | 119656.368 | 95.39 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1810888 | 4.92768 | 39744.388 | 98.22 |
| ^3B1 | 2 | 0.4609999 | 12.54445 | 101177.792 | 98.34 |
| ^3B1 | 3 | 0.5292766 | 14.40235 | 116162.790 | 98.61 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1991260 | 5.41849 | 43703.104 | 92.04 |
| ^1B2 | 2 | 0.4777113 | 12.99918 | 104845.500 | 93.82 |
| ^1B2 | 3 | 0.5451945 | 14.83550 | 119656.368 | 95.39 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1810888 | 4.92768 | 39744.388 | 98.22 |
| ^3B2 | 2 | 0.4609999 | 12.54445 | 101177.792 | 98.34 |
| ^3B2 | 3 | 0.5292766 | 14.40235 | 116162.790 | 98.61 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5941163 | 16.16673 | 130393.451 | 95.44 |
| ^1A2 | 2 | 0.5953210 | 16.19951 | 130657.860 | 95.66 |
| ^1A2 | 3 | 0.6444166 | 17.53547 | 141433.105 | 95.41 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5750661 | 15.64835 | 126212.425 | 98.92 |
| ^3A2 | 2 | 0.5966135 | 16.23468 | 130941.537 | 98.54 |
| ^3A2 | 3 | 0.6197833 | 16.86516 | 136026.717 | 98.86 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9174004849
2 ^1A1 -459.7024685397
3 ^1A1 -459.7003039437
1 ^3A1 -460.0663393246
2 ^3A1 -459.7496803103
3 ^3A1 -459.7462079095
1 ^1B1 -460.0974587350
2 ^1B1 -459.8188734778
3 ^1B1 -459.7513901985
1 ^3B1 -460.1154959729
2 ^3B1 -459.8355847855
3 ^3B1 -459.7673081122
1 ^1B2 -460.0974587350
2 ^1B2 -459.8188734778
3 ^1B2 -459.7513901985
1 ^3B2 -460.1154959729
2 ^3B2 -459.8355847855
3 ^3B2 -459.7673081122
1 ^1A2 -459.7024684471
2 ^1A2 -459.7012637115
3 ^1A2 -459.6521680839
1 ^3A2 -459.7215186026
2 ^3A2 -459.6999711825
3 ^3A2 -459.6768013999
Total SCF energy: -460.0672259617
Total RSTAR energy: -460.2965847305
Total CC3 energy: -460.3053721188
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3754853 | 10.21748 | 82409.507 | 94.15 |
| ^1A1 | 2 | 0.5744526 | 15.63165 | 126077.767 | 48.17 |
| ^1A1 | 3 | 0.5822910 | 15.84494 | 127798.105 | 22.57 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2311150 | 6.28896 | 50723.887 | 99.23 |
| ^3A1 | 2 | 0.5458908 | 14.85444 | 119809.174 | 98.92 |
| ^3A1 | 3 | 0.5490187 | 14.93956 | 120495.678 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1939650 | 5.27806 | 42570.403 | 90.21 |
| ^1B1 | 2 | 0.4742616 | 12.90531 | 104088.380 | 92.05 |
| ^1B1 | 3 | 0.5424168 | 14.75991 | 119046.734 | 93.89 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1776132 | 4.83310 | 38981.601 | 97.81 |
| ^3B1 | 2 | 0.4583877 | 12.47336 | 100604.476 | 97.73 |
| ^3B1 | 3 | 0.5257848 | 14.30733 | 115396.429 | 97.12 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1939650 | 5.27806 | 42570.403 | 90.21 |
| ^1B2 | 2 | 0.4742616 | 12.90531 | 104088.380 | 92.05 |
| ^1B2 | 3 | 0.5424168 | 14.75991 | 119046.734 | 93.89 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1776132 | 4.83310 | 38981.601 | 97.81 |
| ^3B2 | 2 | 0.4583877 | 12.47336 | 100604.476 | 97.73 |
| ^3B2 | 3 | 0.5257848 | 14.30733 | 115396.429 | 97.12 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5822853 | 15.84479 | 127796.847 | 14.35 |
| ^1A2 | 2 | 0.5934500 | 16.14860 | 130247.228 | 94.82 |
| ^1A2 | 3 | 0.5937515 | 16.15680 | 130313.381 | 85.45 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5344275 | 14.54251 | 117293.271 | 3.30 |
| ^3A2 | 2 | 0.5735964 | 15.60835 | 125889.865 | 98.69 |
| ^3A2 | 3 | 0.5957144 | 16.21021 | 130744.199 | 98.34 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9298867718
2 ^1A1 -459.7309195380
3 ^1A1 -459.7230811025
1 ^3A1 -460.0742570800
2 ^3A1 -459.7594813499
3 ^3A1 -459.7563534083
1 ^1B1 -460.1114070901
2 ^1B1 -459.8311105604
3 ^1B1 -459.7629552819
1 ^3B1 -460.1277588757
2 ^3B1 -459.8469843934
3 ^3B1 -459.7795872979
1 ^1B2 -460.1114070901
2 ^1B2 -459.8311105604
3 ^1B2 -459.7629552819
1 ^3B2 -460.1277588757
2 ^3B2 -459.8469843934
3 ^3B2 -459.7795872979
1 ^1A2 -459.7230868364
2 ^1A2 -459.7119220759
3 ^1A2 -459.7116206625
1 ^3A2 -459.7709446466
2 ^3A2 -459.7317756819
3 ^3A2 -459.7096577081
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1320.701 367.292
Date and time (Linux) : Thu Jan 16 08:49:11 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 22 minutes 1 second
Total wall time used in DALTON: 6 minutes 7 seconds
Date and time (Linux) : Thu Jan 16 08:49:11 2020
Host name : nazare094.cluster
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