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BSE-PES/Data/diatomics/HCl/TZ-FC/hcl_hcl-18.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 08:31:00 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
5 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 1.800
*******************************************************************
*********** 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 0.05042392 Isotope 1
1 : 0.00000000 0.00000000 -1.74957608 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 81 54
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.7495760837
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0504239163
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 0.952519 0.000000
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 0.952519
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.888777 0.000000 1.000000 0.000000
IC 0.888777 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 568623.06 MHz ( 18.967224 cm-1)
@ Nuclear repulsion energy : 9.444444444444 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 26 12 12 4
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H pz 6
5 H pz 9
6 H dxx 10
7 H dyy 13
8 H dzz 15
9 Cl s 16
10 Cl s 17
11 Cl s 18
12 Cl s 19
13 Cl s 20
14 Cl pz 23
15 Cl pz 26
16 Cl pz 29
17 Cl pz 32
18 Cl dxx 33
19 Cl dyy 36
20 Cl dzz 38
21 Cl dxx 39
22 Cl dyy 42
23 Cl dzz 44
24 Cl fxxz 47
25 Cl fyyz 52
26 Cl fzzz 54
Symmetry B1 ( 2)
27 H px 4
28 H px 7
29 H dxz 12
30 Cl px 21
31 Cl px 24
32 Cl px 27
33 Cl px 30
34 Cl dxz 35
35 Cl dxz 41
36 Cl fxxx 45
37 Cl fxyy 48
38 Cl fxzz 50
Symmetry B2 ( 3)
39 H py 5
40 H py 8
41 H dyz 14
42 Cl py 22
43 Cl py 25
44 Cl py 28
45 Cl py 31
46 Cl dyz 37
47 Cl dyz 43
48 Cl fxxy 46
49 Cl fyyy 51
50 Cl fyzz 53
Symmetry A2 ( 4)
51 H dxy 11
52 Cl dxy 34
53 Cl dxy 40
54 Cl fxyz 49
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -0.89236951 -2.26817690 -7.56582375
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 0.26 seconds
Total CPU time used in HERMIT: 0.30 seconds
Total wall time used in HERMIT: 0.12 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
-104.884616 -10.699109 -8.074438 -2.579658 -0.679982
-0.259870 -0.222224 -0.060692 -0.015559
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 08:31:00 2020
Host name : nazare094.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 54 | 26 12 12 4
@ Number of basis functions 54 | 26 12 12 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -459.797174262 1.85D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.001889
@ MULPOP H 0.25; Cl -0.25;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -459.975067604 3.85D-01 -1.78D-01 5 2 2 0
Virial theorem: -V/T = 1.996903
@ MULPOP H 0.15; Cl -0.15;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -459.985272463 9.96D-02 -1.02D-02 5 2 2 0
Virial theorem: -V/T = 1.998102
@ MULPOP H 0.15; Cl -0.15;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -459.986272805 2.13D-02 -1.00D-03 5 2 2 0
Virial theorem: -V/T = 1.997857
@ MULPOP H 0.16; Cl -0.16;
-----------------------------------------------------------------------------
@ 5 -459.986338336 2.44D-03 -6.55D-05 5 2 2 0
Virial theorem: -V/T = 1.997863
@ MULPOP H 0.16; Cl -0.16;
-----------------------------------------------------------------------------
@ 6 -459.986339171 2.69D-04 -8.35D-07 5 2 2 0
Virial theorem: -V/T = 1.997866
@ MULPOP H 0.16; Cl -0.16;
-----------------------------------------------------------------------------
@ 7 -459.986339180 4.43D-05 -8.92D-09 5 2 2 0
Virial theorem: -V/T = 1.997866
@ MULPOP H 0.16; Cl -0.16;
-----------------------------------------------------------------------------
@ 8 -459.986339180 1.49D-05 -2.81D-10 5 2 2 0
Virial theorem: -V/T = 1.997866
@ MULPOP H 0.16; Cl -0.16;
-----------------------------------------------------------------------------
@ 9 -459.986339180 3.11D-06 -3.12D-11 5 2 2 0
Virial theorem: -V/T = 1.997866
@ MULPOP H 0.16; Cl -0.16;
-----------------------------------------------------------------------------
@ 10 -459.986339180 3.89D-07 -1.48D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -459.986339180343 3.89D-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 -104.82321574 -10.56435360 -8.03437049 -1.20533797 -0.68606875
0.15430277 0.32023980 0.40236561 0.62990179 0.65113570
1.00958988 1.45371084 1.58827718 1.83411481 2.22707447
2.34128861 2.46378884 2.70636490 3.71148380 3.85382890
4.18055286 4.58186663 5.38331914 6.31015595 8.74054929
2 B1 -8.02704085 -0.48508990 0.42836718 0.57942962 1.18276287
1.72920926 2.16439163 2.39995203 2.72865120 4.03709621
4.38391831 5.07078847
3 B2 -8.02704085 -0.48508990 0.42836718 0.57942962 1.18276287
1.72920926 2.16439163 2.39995203 2.72865120 4.03709621
4.38391831 5.07078847
4 A2 0.65113570 2.22707447 2.34128861 3.85382890
E(LUMO) : 0.15430277 au (symmetry 1)
- E(HOMO) : -0.48508990 au (symmetry 3)
------------------------------------------
gap : 0.63939267 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.112 0.028
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -459.986339180343
@ Nuclear repulsion: 9.444444444444
@ Electronic energy: -469.430783624788
@ Final gradient norm: 0.000000388835
Date and time (Linux) : Thu Jan 16 08:31:00 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s 0.0000 -0.0020 -0.0071 0.6933 -0.7057 0.2529 -0.0587
2 H :s 0.0001 0.0023 0.0027 -0.2475 0.1313 0.1538 -2.1026
3 H :s 0.0000 -0.0001 0.0021 -0.2542 0.2413 2.8423 -0.4768
4 H :pz 0.0000 -0.0000 -0.0012 0.0224 -0.0142 0.0038 -0.0261
5 H :pz 0.0000 0.0006 -0.0009 0.0033 0.0027 0.3049 -0.2254
6 H :dxx 0.0000 0.0001 0.0003 -0.0003 0.0032 0.0200 0.0610
7 H :dyy 0.0000 0.0001 0.0003 -0.0003 0.0032 0.0200 0.0610
8 H :dzz 0.0000 0.0001 -0.0006 0.0038 0.0012 0.0429 0.0487
9 Cl :s 1.0000 0.0008 0.0003 -0.0030 0.0007 0.0104 0.0048
10 Cl :s -0.0002 -0.9947 0.0062 -0.0317 0.0116 0.0501 0.0353
11 Cl :s -0.0007 0.0087 -0.0016 0.8260 0.4070 -0.1800 0.1852
12 Cl :s -0.0000 -0.0064 -0.0013 0.0133 -0.0158 0.2471 -0.0377
13 Cl :s 0.0002 0.0047 0.0022 -0.0743 0.2035 -3.3408 1.7205
14 Cl :pz 0.0000 0.0063 1.0064 0.0297 -0.0513 -0.0480 0.1213
15 Cl :pz 0.0002 0.0057 0.0261 -0.1794 0.6906 0.0260 0.4568
16 Cl :pz -0.0000 -0.0010 -0.0095 -0.0171 0.0511 0.1529 -0.2362
17 Cl :pz -0.0001 -0.0026 -0.0122 0.0508 -0.0794 1.1872 -1.9757
18 Cl :dxx 0.0001 -0.0008 0.0005 -0.0049 0.0142 0.0319 0.0403
19 Cl :dyy 0.0001 -0.0008 0.0005 -0.0049 0.0142 0.0319 0.0403
20 Cl :dzz 0.0001 -0.0016 0.0000 0.0227 -0.0342 0.0176 -0.0834
21 Cl :dxx 0.0000 -0.0023 -0.0001 0.0027 0.0027 0.2540 -0.0304
22 Cl :dyy 0.0000 -0.0023 -0.0001 0.0027 0.0027 0.2540 -0.0304
23 Cl :dzz 0.0000 -0.0024 -0.0002 0.0184 -0.0330 0.1171 0.0069
24 Cl :fxxz -0.0000 -0.0004 -0.0023 0.0029 -0.0018 0.0245 -0.0499
25 Cl :fyyz -0.0000 -0.0004 -0.0023 0.0029 -0.0018 0.0245 -0.0499
26 Cl :fzzz -0.0000 -0.0002 -0.0019 -0.0020 0.0065 0.0416 -0.0567
Orbital 8 9 10 11 12 13 14
1 H :s 0.0377 -0.2167 0.0000 1.0595 0.7247 -4.0641 2.7098
2 H :s 0.7198 -1.7734 -0.0000 -4.3368 3.3240 4.9547 1.1777
3 H :s 1.2779 -3.3817 0.0000 -0.1972 -1.4420 1.6380 0.9475
4 H :pz -0.0036 -0.0929 -0.0000 -0.0571 0.0210 0.0853 -0.0154
5 H :pz 0.1045 -1.2799 -0.0000 0.3305 1.3908 1.1302 2.1541
6 H :dxx -0.0154 -0.0135 0.0006 0.0830 0.0381 -0.2999 0.1336
7 H :dyy -0.0154 -0.0135 -0.0006 0.0830 0.0381 -0.2999 0.1336
8 H :dzz -0.0218 -0.0922 -0.0000 0.1377 0.0924 -0.1691 0.2317
9 Cl :s 0.0275 -0.0058 0.0000 0.0149 0.0610 -0.0597 -0.1556
10 Cl :s 0.0945 0.0074 0.0000 0.1273 0.7607 -0.3765 -1.2011
11 Cl :s 0.3548 -0.2869 0.0000 0.3705 2.6668 -0.6970 -3.0808
12 Cl :s 1.3926 -1.1362 -0.0000 -0.2966 -3.2566 -0.1433 0.8106
13 Cl :s -7.3016 9.1806 -0.0000 2.2358 7.7174 -0.6636 -4.8448
14 Cl :pz 0.7591 0.1780 -0.0000 -0.5853 0.7763 -1.9207 -1.1950
15 Cl :pz 3.0401 1.1245 -0.0000 -2.1947 3.1005 -6.2084 -3.2553
16 Cl :pz -1.0484 -0.5184 0.0000 0.7938 -0.6133 3.1934 2.5269
17 Cl :pz -1.0347 -3.0335 0.0000 -0.3926 -1.1824 3.1223 2.8454
18 Cl :dxx 0.1995 -0.1945 -0.0816 -0.0928 -0.5616 0.0512 0.0805
19 Cl :dyy 0.1995 -0.1945 0.0816 -0.0928 -0.5616 0.0512 0.0805
20 Cl :dzz 0.2606 -0.0546 0.0000 0.0303 -0.5124 -0.2543 0.2105
21 Cl :dxx 1.0182 -1.1202 -0.4471 -0.5127 -2.1933 -0.1560 1.0480
22 Cl :dyy 1.0182 -1.1202 0.4471 -0.5127 -2.1933 -0.1560 1.0480
23 Cl :dzz 1.0537 -0.3342 0.0000 0.6670 -3.0737 0.3608 -0.0079
24 Cl :fxxz -0.1081 -0.0869 0.0062 0.0658 0.0494 0.3249 0.4520
25 Cl :fyyz -0.1081 -0.0869 -0.0062 0.0658 0.0494 0.3249 0.4520
26 Cl :fzzz -0.1029 -0.1546 0.0000 0.0193 0.0792 0.4736 0.4032
Orbital 15
6 H :dxx -0.0329
7 H :dyy 0.0329
18 Cl :dxx -0.6109
19 Cl :dyy 0.6109
21 Cl :dxx 0.4388
22 Cl :dyy -0.4388
24 Cl :fxxz 0.0466
25 Cl :fyyz -0.0466
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0001 -0.0122 0.0009 0.0236 -0.0711 -0.0036 -0.1885
2 H :px -0.0001 -0.0297 0.0941 -0.4498 2.0520 -0.1938 -0.0638
3 H :dxz -0.0000 -0.0046 0.0194 -0.0063 0.1437 0.0175 -0.0699
4 Cl :px 1.0058 0.0134 1.2515 0.2608 -0.5335 3.9489 -0.1068
5 Cl :px 0.0200 -0.9298 4.9232 1.0026 -1.9676 12.5018 -0.3107
6 Cl :px -0.0082 -0.0162 -1.7594 -0.3528 0.6490 -6.0831 0.1840
7 Cl :px -0.0094 -0.0358 -3.3612 -0.3661 0.2888 -5.4702 0.1437
8 Cl :dxz -0.0007 0.0102 -0.0144 0.1718 0.1170 0.0246 1.1105
9 Cl :dxz 0.0002 0.0102 0.0093 0.5947 1.3905 -0.1438 -0.9268
10 Cl :fxxx -0.0016 -0.0009 -0.1962 -0.0357 0.0483 -0.7116 0.0627
11 Cl :fxyy -0.0016 -0.0009 -0.1962 -0.0357 0.0483 -0.7116 0.0627
12 Cl :fxzz -0.0014 -0.0050 -0.2050 -0.0285 -0.0466 -0.7550 -0.0898
Orbital 8 9 10 11 12
1 H :px 0.0000 -0.0612 1.0447 -0.4239 0.9841
2 H :px -0.0000 1.4920 -1.0939 0.4155 1.2169
3 H :dxz 0.0000 0.2552 -0.6957 0.1277 1.6614
4 Cl :px 0.0000 -0.7242 -0.7073 -2.9756 -0.1073
5 Cl :px 0.0000 -2.3478 -3.0402 -12.2317 -0.5406
6 Cl :px -0.0000 1.0008 1.0207 3.7427 -0.2135
7 Cl :px -0.0000 0.6422 1.4309 4.8585 0.0490
8 Cl :dxz 0.0000 -0.3571 -0.0552 -0.0626 0.9323
9 Cl :dxz -0.0000 1.1887 -0.3595 0.1583 0.8415
10 Cl :fxxx -0.2041 0.2561 0.3428 1.0268 0.0585
11 Cl :fxyy 0.6124 0.2561 0.3428 1.0268 0.0585
12 Cl :fxzz 0.0000 -0.7374 0.2272 1.0725 -0.8381
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0001 -0.0122 0.0009 0.0236 -0.0711 -0.0036 -0.1885
2 H :py -0.0001 -0.0297 0.0941 -0.4498 2.0520 -0.1938 -0.0638
3 H :dyz -0.0000 -0.0046 0.0194 -0.0063 0.1437 0.0175 -0.0699
4 Cl :py 1.0058 0.0134 1.2515 0.2608 -0.5335 3.9489 -0.1068
5 Cl :py 0.0200 -0.9298 4.9232 1.0026 -1.9676 12.5018 -0.3107
6 Cl :py -0.0082 -0.0162 -1.7594 -0.3528 0.6490 -6.0831 0.1840
7 Cl :py -0.0094 -0.0358 -3.3612 -0.3661 0.2888 -5.4702 0.1437
8 Cl :dyz -0.0007 0.0102 -0.0144 0.1718 0.1170 0.0246 1.1105
9 Cl :dyz 0.0002 0.0102 0.0093 0.5947 1.3905 -0.1438 -0.9268
10 Cl :fxxy -0.0016 -0.0009 -0.1962 -0.0357 0.0483 -0.7116 0.0627
11 Cl :fyyy -0.0016 -0.0009 -0.1962 -0.0357 0.0483 -0.7116 0.0627
12 Cl :fyzz -0.0014 -0.0050 -0.2050 -0.0285 -0.0466 -0.7550 -0.0898
Orbital 8 9 10 11 12
1 H :py 0.0000 -0.0612 1.0447 -0.4239 0.9841
2 H :py -0.0000 1.4920 -1.0939 0.4155 1.2169
3 H :dyz 0.0000 0.2552 -0.6957 0.1277 1.6614
4 Cl :py 0.0000 -0.7242 -0.7073 -2.9756 -0.1073
5 Cl :py 0.0000 -2.3478 -3.0402 -12.2317 -0.5406
6 Cl :py -0.0000 1.0008 1.0207 3.7427 -0.2135
7 Cl :py -0.0000 0.6422 1.4309 4.8585 0.0490
8 Cl :dyz 0.0000 -0.3571 -0.0552 -0.0626 0.9323
9 Cl :dyz -0.0000 1.1887 -0.3595 0.1583 0.8415
10 Cl :fxxy 0.6124 0.2561 0.3428 1.0268 0.0585
11 Cl :fyyy -0.2041 0.2561 0.3428 1.0268 0.0585
12 Cl :fyzz 0.0000 -0.7374 0.2272 1.0725 -0.8381
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy -0.0013 -0.0659 -0.1606 1.1418
2 Cl :dxy 0.1631 -1.2218 0.1678 -0.1004
3 Cl :dxy 0.8942 0.8775 -0.0647 -0.2236
4 Cl :fxyz -0.0123 0.0931 0.9130 0.6346
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 08:31:00 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8232
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5644
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0344
Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0270
Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0270
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 : -460.1892769090871980
Iter. 1: Coupled cluster CC2 energy : -460.1892604448499355
Iter. 2: Coupled cluster CC2 energy : -460.1897025544955113
Iter. 3: Coupled cluster CC2 energy : -460.1897463836327802
Iter. 4: Coupled cluster CC2 energy : -460.1897416034623802
Iter. 5: Coupled cluster CC2 energy : -460.1897415972001113
CC2 energy converged to within 0.10D-07 is -460.189741597200
Final 2-norm of the CC vector function: 3.86890711D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.9863391803
Total MP2 energy: -460.1892769091
Total CC2 energy: -460.1897415972
+--------------------------------------------+
! 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. 43
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 0.5624605088 15.3053290066
2 0.6168412412 16.7851040121
3 0.6568852089 17.8747558002
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.627281088448797
@@ 1 2 -459.572900355953777
@@ 1 3 -459.532856388338757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4783 %
Double Excitation Contribution : 3.5217 %
||T1||/||T2|| : 5.2340
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 | | 0.962437 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.062918 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | -0.041582 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.056311 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | -0.041582 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.056311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.196447
Printed all double excitations greater than 0.037533
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9707 %
Double Excitation Contribution : 2.0293 %
||T1||/||T2|| : 6.9482
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 | | 0.697903 |
| 3 3 | 1 1 | 53 | | -0.697903 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.042206 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.042206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197960
Printed all double excitations greater than 0.028491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2474 %
Double Excitation Contribution : 2.7526 %
||T1||/||T2|| : 5.9439
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 | | 0.769104 |
| 2 2 | 1 1 | 43 | | 0.282537 |
| 2 2 | 2 1 | 44 | | -0.304765 |
| 3 3 | 1 1 | 53 | | 0.282537 |
| 3 3 | 2 1 | 54 | | -0.304765 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | 0.033438 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | -0.035545 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | -0.035545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.197228
Printed all double excitations greater than 0.033182
--------------------------
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. 43
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 0.5323399977 14.4857082084
2 0.5710603711 15.5393431651
3 0.5861571376 15.9501470796
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.657401599477225
@@ 1 2 -459.618681226097920
@@ 1 3 -459.603584459565411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1493 %
Double Excitation Contribution (+/-): 0.2298 % / 0.6209 %
||T1||/||T2|| : 10.7957
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 | | 0.842100 |
| 1 1 | 2 2 | 23 | | -0.369737 |
| 1 1 | 4 2 | 25 | | 0.229097 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.018962 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.022865 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.022865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.199147
Printed all double excitations greater than 0.018447
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4718 %
Double Excitation Contribution (+/-): 0.2035 % / 0.3247 %
||T1||/||T2|| : 13.7231
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 | | -0.222500 |
| 2 2 | 1 1 | 43 | | 0.671379 |
| 3 3 | 1 1 | 53 | | 0.671379 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.024259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199471
Printed all double excitations greater than 0.014535
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4134 %
Double Excitation Contribution (+/-): 0.1550 % / 0.4316 %
||T1||/||T2|| : 13.0179
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 | | 0.339799 |
| 1 1 | 2 2 | 23 | | 0.365227 |
| 1 1 | 3 2 | 24 | | -0.240677 |
| 2 2 | 2 1 | 44 | | 0.575606 |
| 3 3 | 2 1 | 54 | | 0.575606 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.004639 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | -0.006232 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.004477 |
| 1 1 1 1 | 3 1 2 1 | 24 1 | (-) 277 | 0.003103 |
| 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | 0.005843 |
| 1 1 1 1 | 4 1 2 1 | 25 1 | (-) 301 | 0.003298 |
| 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | 0.003449 |
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.003219 |
| 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | -0.004861 |
| 1 1 1 1 | 4 2 2 1 | 25 2 | (+) 302 | 0.003188 |
| 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | 0.004379 |
| 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | -0.004514 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.010440 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | 0.005650 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | 0.008272 |
| 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | 0.004298 |
| 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | 0.005021 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.005193 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.005030 |
| 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | -0.003918 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | -0.006416 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.011112 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | 0.004333 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | 0.004856 |
| 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | 0.005027 |
| 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | 0.004559 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | -0.008209 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.012773 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.008021 |
| 2 1 2 1 | 4 1 1 2 | 46 22 | (+) 1057 | 0.003316 |
| 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.004564 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.007459 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | -0.004363 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | -0.006686 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | 0.004904 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | -0.006270 |
| 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | 0.003481 |
| 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | 0.004407 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (+) 1014 | -0.003800 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | 0.004970 |
| 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | -0.004006 |
| 2 1 2 1 | 3 4 1 2 | 45 25 | (-) 1015 | 0.004090 |
| 2 1 2 1 | 1 5 1 2 | 43 26 | (+) 929 | -0.003156 |
| 2 1 2 1 | 1 6 1 2 | 43 27 | (+) 930 | -0.003757 |
| 2 1 2 1 | 2 6 1 2 | 44 27 | (+) 973 | -0.003094 |
| 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | -0.005631 |
| 2 1 2 1 | 2 8 1 2 | 44 29 | (-) 975 | -0.003121 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.005193 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.005030 |
| 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | -0.003918 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | -0.006416 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.011112 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | 0.004333 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | 0.004856 |
| 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | 0.005027 |
| 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | -0.004559 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | -0.008209 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.012773 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.008021 |
| 3 1 3 1 | 4 1 1 2 | 56 22 | (+) 1562 | 0.003316 |
| 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.004564 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.007459 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | -0.004363 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | -0.006686 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | 0.004904 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | -0.006270 |
| 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | 0.003481 |
| 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | 0.004407 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (+) 1509 | -0.003800 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | 0.004970 |
| 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | -0.004006 |
| 3 1 3 1 | 3 4 1 2 | 55 25 | (-) 1510 | 0.004090 |
| 3 1 3 1 | 1 5 1 2 | 53 26 | (+) 1404 | 0.003156 |
| 3 1 3 1 | 1 6 1 2 | 53 27 | (+) 1405 | -0.003757 |
| 3 1 3 1 | 2 6 1 2 | 54 27 | (+) 1458 | -0.003094 |
| 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | -0.005631 |
| 3 1 3 1 | 2 8 1 2 | 54 29 | (-) 1460 | -0.003121 |
| 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.007812 |
| 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.005531 |
| 3 2 3 2 | 5 1 1 1 | 57 43 | (+) 1639 | 0.003577 |
| 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.005531 |
| 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | 0.006500 |
| 3 2 3 2 | 3 2 1 1 | 55 44 | (-) 1529 | -0.003174 |
| 3 2 3 2 | 7 2 1 1 | 59 44 | (+) 1755 | -0.003772 |
| 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | 0.006500 |
| 3 2 3 2 | 2 3 1 1 | 54 45 | (-) 1476 | 0.003174 |
| 3 2 3 2 | 1 5 1 1 | 53 47 | (+) 1425 | 0.003577 |
| 3 2 3 2 | 2 7 1 1 | 54 49 | (+) 1480 | -0.003772 |
| 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.007812 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 1955 | 0.003558 |
| 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | -0.004284 |
| 2 2 1 1 | 5 2 2 1 | 15 2 | (-) 2060 | -0.003370 |
| 2 2 1 1 | 2 1 2 2 | 12 11 | (-) 2030 | 0.003466 |
| 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | -0.003421 |
| 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | 0.006705 |
| 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | -0.011247 |
| 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | 0.003499 |
| 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | -0.004973 |
| 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | -0.004432 |
| 1 2 2 1 | 11 2 1 2 | 31 12 | (-) 2430 | 0.006326 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | 0.004559 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | 0.011247 |
| 4 2 3 1 | 1 1 1 2 | 42 11 | (+) 2825 | -0.003156 |
| 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | 0.004973 |
| 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | 0.006326 |
| 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | -0.003888 |
| 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | 0.003888 |
| 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | -0.008407 |
| 4 1 3 2 | 1 11 1 1 | 42 31 | (+) 2845 | 0.008407 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 2990 | 0.003558 |
| 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | -0.004284 |
| 3 3 1 1 | 5 2 2 1 | 15 2 | (-) 3095 | -0.003370 |
| 3 3 1 1 | 2 1 2 2 | 12 11 | (-) 3065 | 0.003466 |
| 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | -0.003421 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | 0.004559 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | 0.011247 |
| 4 3 2 1 | 1 1 1 2 | 21 11 | (+) 3209 | -0.003156 |
| 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | 0.004973 |
| 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | 0.006326 |
| 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | 0.006705 |
| 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | 0.011247 |
| 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | 0.003499 |
| 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | 0.004973 |
| 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | -0.004432 |
| 1 3 3 1 | 11 2 1 2 | 35 12 | (-) 3595 | -0.006326 |
| 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | -0.003888 |
| 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | 0.003888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199413
Printed all double excitations greater than 0.003064
*******************************************************************************
--------------------------
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 0.3820754929 10.3968030339
2 0.4838233783 13.1655038375
3 0.5842105716 15.8971783229
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.807666104324369
@@ 2 2 -459.705918218869783
@@ 2 3 -459.605531025615846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1696 %
Double Excitation Contribution : 2.8304 %
||T1||/||T2|| : 5.8592
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 | | 0.968852 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | 0.040224 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.069015 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.054819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.197149
Printed all double excitations greater than 0.033648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7004 %
Double Excitation Contribution : 2.2996 %
||T1||/||T2|| : 6.5182
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 | | 0.920759 |
| 1 2 | 3 1 | 23 | | -0.275758 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.032088 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.046063 |
| 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | 0.031514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.197687
Printed all double excitations greater than 0.030329
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2517 %
Double Excitation Contribution : 2.7483 %
||T1||/||T2|| : 5.9486
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 | | 0.291914 |
| 1 2 | 3 1 | 23 | | 0.933312 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.064536 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.034538 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.043723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.197233
Printed all double excitations greater than 0.033156
*******************************************************************************
--------------------------
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 0.3677357597 10.0065990442
2 0.4432641712 12.0618316685
3 0.5686486507 15.4737169154
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.822005837528707
@@ 2 2 -459.746477426020988
@@ 2 3 -459.621092946473823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1553 %
Double Excitation Contribution (+/-): 0.2307 % / 0.6141 %
||T1||/||T2|| : 10.8343
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 | | 0.950309 |
| 1 2 | 2 1 | 22 | | -0.213778 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 1 2 | 4 29 | (-) 1264 | -0.018946 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.030289 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.022032 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.025980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199153
Printed all double excitations greater than 0.018382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4265 %
Double Excitation Contribution (+/-): 0.1388 % / 0.4347 %
||T1||/||T2|| : 13.1674
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 | | 0.227223 |
| 1 2 | 2 1 | 22 | | 0.877260 |
| 1 2 | 3 1 | 23 | | -0.363290 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.016514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.015145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2284 %
Double Excitation Contribution (+/-): 0.1975 % / 0.5741 %
||T1||/||T2|| : 11.3402
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 | | 0.370479 |
| 1 2 | 3 1 | 23 | | 0.912742 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.021822 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.021439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199227
Printed all double excitations greater than 0.017568
*******************************************************************************
--------------------------
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 0.3820754929 10.3968030339
2 0.4838233783 13.1655038375
3 0.5842105716 15.8971783229
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.807666104324369
@@ 3 2 -459.705918218869783
@@ 3 3 -459.605531025615846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1696 %
Double Excitation Contribution : 2.8304 %
||T1||/||T2|| : 5.8592
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 | | 0.968852 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.054819 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.069015 |
| 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | 0.040224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.197149
Printed all double excitations greater than 0.033648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7004 %
Double Excitation Contribution : 2.2996 %
||T1||/||T2|| : 6.5182
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 | | 0.920759 |
| 1 3 | 3 1 | 27 | | -0.275758 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.032088 |
| 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | 0.031514 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.046063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.197687
Printed all double excitations greater than 0.030329
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2517 %
Double Excitation Contribution : 2.7483 %
||T1||/||T2|| : 5.9486
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 | | 0.291914 |
| 1 3 | 3 1 | 27 | | 0.933312 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.034538 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.043723 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.064536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.197233
Printed all double excitations greater than 0.033156
*******************************************************************************
--------------------------
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 0.3677357597 10.0065990442
2 0.4432641712 12.0618316685
3 0.5686486507 15.4737169154
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.822005837528707
@@ 3 2 -459.746477426020988
@@ 3 3 -459.621092946473823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1553 %
Double Excitation Contribution (+/-): 0.2307 % / 0.6141 %
||T1||/||T2|| : 10.8343
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 | | 0.950309 |
| 1 3 | 2 1 | 26 | | -0.213778 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.025980 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.030289 |
| 1 1 3 1 | 3 13 1 2 | 27 34 | (-) 1512 | -0.018946 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.022032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199153
Printed all double excitations greater than 0.018382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4265 %
Double Excitation Contribution (+/-): 0.1388 % / 0.4347 %
||T1||/||T2|| : 13.1674
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 | | 0.227223 |
| 1 3 | 2 1 | 26 | | 0.877260 |
| 1 3 | 3 1 | 27 | | -0.363290 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.016514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.015145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2284 %
Double Excitation Contribution (+/-): 0.1975 % / 0.5741 %
||T1||/||T2|| : 11.3402
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 | | 0.370479 |
| 1 3 | 3 1 | 27 | | 0.912742 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.021439 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.021822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199227
Printed all double excitations greater than 0.017568
*******************************************************************************
--------------------------
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. 19
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6168413721 16.7851075741
2 0.6197218307 16.8634888380
3 0.6612734752 17.9941666013
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.572900225051569
@@ 4 2 -459.570019766518897
@@ 4 3 -459.528468122009485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5515 %
Double Excitation Contribution : 2.4485 %
||T1||/||T2|| : 6.3120
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 | | 0.696405 |
| 3 2 | 1 1 | 9 | | 0.696412 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044880 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.039348 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.039348 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197536
Printed all double excitations greater than 0.031295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6757 %
Double Excitation Contribution : 2.3243 %
||T1||/||T2|| : 6.4826
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 | | -0.695583 |
| 3 2 | 1 1 | 9 | | 0.695583 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.036801 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.036801 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.036801 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.036801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.197662
Printed all double excitations greater than 0.030491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9204 %
Double Excitation Contribution : 2.0796 %
||T1||/||T2|| : 6.8619
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 | | 0.696563 |
| 3 2 | 2 1 | 10 | | -0.696572 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.008750 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.008750 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.010813 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.010812 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.013237 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | 0.005997 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | 0.009669 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.010732 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.007437 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.028589 |
| 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.007020 |
| 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.006996 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.028589 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.006996 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | 0.016916 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.015645 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.016916 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.015645 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.028588 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.016916 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.006995 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.015645 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.013237 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.010731 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | -0.005997 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.007437 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.009669 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.028588 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.016916 |
| 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.007020 |
| 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.006996 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.015645 |
| 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.006607 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | -0.008094 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.006607 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | 1283 | -0.008094 |
| 1 1 3 2 | 2 1 1 1 | 26 21 | 926 | 0.005980 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.012903 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | 944 | 0.007203 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | 1032 | -0.007204 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.006607 |
| 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.006607 |
| 1 1 3 2 | 1 7 1 1 | 25 27 | 1195 | -0.008094 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | 0.008094 |
| 1 1 3 2 | 2 9 1 1 | 26 29 | 1286 | 0.005980 |
| 1 1 3 2 | 4 9 1 1 | 28 29 | 1288 | 0.012903 |
| 1 1 3 2 | 7 9 1 1 | 31 29 | 1291 | 0.007204 |
| 1 1 3 2 | 1 10 1 1 | 25 30 | 1330 | 0.005980 |
| 1 1 3 2 | 18 10 1 1 | 42 30 | 1347 | -0.005980 |
| 1 1 3 2 | 1 12 1 1 | 25 32 | 1420 | 0.012903 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.012903 |
| 1 1 3 2 | 1 15 1 1 | 25 35 | 1555 | -0.007203 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.009034 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.010263 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | 0.010270 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.015795 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.009034 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | 0.012022 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.019240 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.008501 |
| 4 1 1 1 | 2 8 2 2 | 6 29 | 2815 | 0.006213 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.015795 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.010354 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.015553 |
| 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | 0.006352 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.011055 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.012199 |
| 3 1 2 1 | 3 7 1 2 | 11 28 | 2792 | 0.005781 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.009305 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | 0.006801 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.012199 |
| 3 1 2 1 | 8 12 1 2 | 16 33 | 2937 | 0.006848 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.015795 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.010355 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.009034 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.009697 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | 0.010355 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.007333 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.007239 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | 0.006980 |
| 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | 0.006352 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.012199 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | 0.006631 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.011742 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.010214 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.013283 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.012199 |
| 2 1 3 1 | 5 11 1 2 | 23 32 | 2916 | 0.006858 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | -0.006448 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.010610 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.010263 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.009697 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.010270 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.015794 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.007333 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.009034 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.011055 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.012199 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.007239 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | -0.006630 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.011742 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.010214 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | -0.012022 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.013283 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.009305 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | -0.006978 |
| 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | -0.006352 |
| 3 2 2 2 | 7 8 1 1 | 15 50 | 3412 | -0.005781 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | -0.006800 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.008501 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | 0.010354 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.012199 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.015552 |
| 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | -0.006352 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.019240 |
| 2 2 3 2 | 2 9 1 1 | 20 51 | 3445 | -0.006213 |
| 4 3 1 3 | 2 4 1 1 | 2 56 | 3567 | -0.006848 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.012199 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.012199 |
| 2 3 3 3 | 9 2 1 1 | 27 54 | 3536 | -0.006858 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | 0.006448 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.010610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.197909
Printed all double excitations greater than 0.005768
*******************************************************************************
--------------------------
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. 19
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5974284795 16.2568558930
2 0.6214932602 16.9116918874
3 0.6292346228 17.1223450787
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.592313117725041
@@ 4 2 -459.568248336994770
@@ 4 3 -459.560506974420321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3670 %
Double Excitation Contribution (+/-): 0.1580 % / 0.4750 %
||T1||/||T2|| : 12.5292
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 | | 0.699441 |
| 3 2 | 1 1 | 9 | | 0.699441 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.016910 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.016910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199366
Printed all double excitations greater than 0.015912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2678 %
Double Excitation Contribution (+/-): 0.1588 % / 0.5733 %
||T1||/||T2|| : 11.6440
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 | | -0.701955 |
| 3 2 | 1 1 | 9 | | 0.701955 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.021415 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.021415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199266
Printed all double excitations greater than 0.017113
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5252 %
Double Excitation Contribution (+/-): 0.1075 % / 0.3673 %
||T1||/||T2|| : 14.4782
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 | | 0.697025 |
| 3 2 | 2 1 | 10 | | 0.697031 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004331 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | 0.004331 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | 0.005380 |
| 3 2 1 1 | 5 2 2 1 | 15 2 | (-) 60 | 0.002797 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | -0.005379 |
| 3 2 1 1 | 2 5 1 2 | 2 15 | (-) 632 | -0.002797 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | -0.005428 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | -0.003246 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | (-) 70 | 0.007001 |
| 1 2 3 1 | 4 2 1 1 | 28 2 | (-) 73 | -0.002803 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | 0.004817 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.013192 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | 0.003359 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | (-) 520 | 0.004512 |
| 1 2 3 1 | 2 2 1 2 | 26 12 | (-) 521 | 0.003197 |
| 1 2 3 1 | 4 2 1 2 | 28 12 | (-) 523 | 0.004846 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | (-) 526 | 0.003435 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | 0.003729 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | -0.007092 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | -0.007061 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | 0.004817 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.013192 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | 0.003729 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | 0.007092 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | -0.003359 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | 0.007061 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | 0.005428 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | 0.003246 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | (-) 1262 | 0.007001 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | (-) 1272 | 0.004512 |
| 3 1 1 2 | 2 10 2 1 | 12 30 | (-) 1317 | -0.003197 |
| 3 1 1 2 | 2 12 1 1 | 2 32 | (-) 1397 | 0.002803 |
| 3 1 1 2 | 2 12 2 1 | 12 32 | (-) 1407 | -0.004846 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | (-) 1542 | 0.003435 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | (+) 1282 | -0.004065 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | (-) 1282 | -0.003327 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | (+) 1283 | 0.004658 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | (-) 1283 | 0.004245 |
| 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | 0.004556 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | (-) 928 | -0.003239 |
| 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | -0.004784 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003461 |
| 1 1 3 2 | 1 3 1 1 | 25 23 | (-) 1015 | 0.004650 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003461 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | (-) 1150 | -0.003327 |
| 1 1 3 2 | 1 7 1 1 | 25 27 | (-) 1195 | 0.004245 |
| 1 1 3 2 | 2 9 1 1 | 26 29 | (-) 1286 | -0.003004 |
| 1 1 3 2 | 4 9 1 1 | 28 29 | (-) 1288 | -0.006355 |
| 1 1 3 2 | 7 9 1 1 | 31 29 | (-) 1291 | -0.003595 |
| 1 1 3 2 | 20 9 1 1 | 44 29 | (-) 1304 | 0.004650 |
| 1 1 3 2 | 1 10 1 1 | 25 30 | (-) 1330 | -0.003004 |
| 1 1 3 2 | 1 12 1 1 | 25 32 | (+) 1420 | 0.006161 |
| 1 1 3 2 | 1 12 1 1 | 25 32 | (-) 1420 | -0.006355 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | (-) 1437 | 0.003239 |
| 1 1 3 2 | 1 15 1 1 | 25 35 | (-) 1555 | 0.003595 |
| 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | -0.004783 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | -0.003263 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | 0.005018 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (+) 2588 | 0.006056 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.007804 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | (+) 2615 | -0.003144 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | -0.004483 |
| 4 1 1 1 | 1 2 1 2 | 1 23 | (+) 2642 | 0.002843 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | (+) 2670 | -0.003678 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | (-) 2670 | 0.005785 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.007811 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | (-) 2812 | -0.003522 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | 0.004873 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | -0.004442 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | 0.008639 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | -0.003687 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.004159 |
| 3 1 2 1 | 3 7 1 2 | 11 28 | (-) 2792 | 0.002783 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | -0.004670 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | 0.003406 |
| 3 1 2 1 | 8 12 1 2 | 16 33 | (-) 2937 | 0.003110 |
| 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | -0.004442 |
| 2 1 3 1 | 3 20 1 1 | 21 20 | (+) 2578 | -0.002917 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | 0.002800 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | -0.004730 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.004588 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | 0.005572 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.003310 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | (+) 2609 | 0.002919 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | (-) 2609 | 0.005095 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | 0.003678 |
| 2 1 3 1 | 9 21 1 1 | 27 21 | (+) 2612 | -0.003451 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | 0.003284 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.005555 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.006060 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | 0.003174 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.004485 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.005635 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | -0.003715 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | 0.004860 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.006056 |
| 2 1 3 1 | 5 11 1 2 | 23 32 | (-) 2916 | 0.003339 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | -0.003197 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | 0.004153 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | -0.003263 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | 0.002800 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | -0.004730 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | 0.005018 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (+) 3208 | -0.006056 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | -0.007804 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | 0.003678 |
| 4 2 1 2 | 3 2 1 1 | 3 44 | (+) 3232 | -0.003451 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | (+) 3235 | 0.003144 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | 0.004483 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | -0.003687 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.004159 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | 0.003174 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.004485 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.005635 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | -0.003715 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | 0.004860 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | (+) 3290 | -0.003677 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | (-) 3290 | 0.005785 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.006056 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (+) 3432 | 0.002917 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | -0.004670 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | -0.004873 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | 0.003285 |
| 3 2 2 2 | 7 8 1 1 | 15 50 | (-) 3412 | 0.002783 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | 0.003406 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | (-) 3442 | -0.003522 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.004588 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | 0.005572 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.003310 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | (+) 3229 | -0.002919 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | (-) 3229 | -0.005095 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.006060 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | 0.008639 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.005555 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.007811 |
| 4 3 1 3 | 2 4 1 1 | 2 56 | (-) 3567 | 0.003110 |
| 2 3 3 3 | 9 2 1 1 | 27 54 | (-) 3536 | 0.003338 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | -0.003197 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (+) 3557 | -0.002843 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | 0.004153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199525
Printed all double excitations greater than 0.002756
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 : -460.1897415972001113
Iter. 1: Coupled cluster CCSD energy : -460.2051027932025704
Iter. 2: Coupled cluster CCSD energy : -460.2090048611804036
Iter. 3: Coupled cluster CCSD energy : -460.2089911268613491
Iter. 4: Coupled cluster CCSD energy : -460.2089844717208393
Iter. 5: Coupled cluster CCSD energy : -460.2089834109261801
Iter. 6: Coupled cluster CCSD energy : -460.2089839064807961
Iter. 7: Coupled cluster CCSD energy : -460.2089841876906462
Iter. 8: Coupled cluster CCSD energy : -460.2089841541807118
Iter. 9: Coupled cluster CCSD energy : -460.2089841537695634
CCSD energy converged to within 0.10D-07 is -460.208984153770
Final 2-norm of the CC vector function: 3.07530978D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.9863391803
Total RSTAR energy: -460.1897415972
Total CCSD energy: -460.2089841538
+--------------------------------------------+
! 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 0.5565970210 15.1457753897
2 0.6117083814 16.6454317913
3 0.6485687705 17.6484540005
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.652387132727824
@@ 1 2 -459.597275772347757
@@ 1 3 -459.560415383275085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8853 %
Double Excitation Contribution : 5.1147 %
||T1||/||T2|| : 4.3072
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 | | 0.953896 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.071215 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.057088 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.047339 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.057088 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.047339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.194818
Printed all double excitations greater than 0.045231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8113 %
Double Excitation Contribution : 3.1887 %
||T1||/||T2|| : 5.5100
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 | | 0.693801 |
| 3 3 | 1 1 | 53 | | -0.693801 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.052981 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.052981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.196785
Printed all double excitations greater than 0.035714
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2894 %
Double Excitation Contribution : 4.7106 %
||T1||/||T2|| : 4.4976
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 | | 0.768223 |
| 2 2 | 1 1 | 43 | | 0.263250 |
| 2 2 | 2 1 | 44 | | -0.302510 |
| 3 3 | 1 1 | 53 | | 0.263250 |
| 3 3 | 2 1 | 54 | | -0.302510 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | 0.044614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.195233
Printed all double excitations greater than 0.043408
--------------------------
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 0.5274561025 14.3528106589
2 0.5690683081 15.4851363737
3 0.5821574420 15.8413098252
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.681528051272835
@@ 1 2 -459.639915845660084
@@ 1 3 -459.626826711760827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7923 %
Double Excitation Contribution (+/-): 0.2352 % / 0.9725 %
||T1||/||T2|| : 9.0443
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 | | 0.849389 |
| 1 1 | 2 2 | 23 | | -0.367805 |
| 1 1 | 4 2 | 25 | | 0.233859 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.022483 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.024205 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.024205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.198789
Printed all double excitations greater than 0.021979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2901 %
Double Excitation Contribution (+/-): 0.2482 % / 0.4616 %
||T1||/||T2|| : 11.8267
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 | | 0.675784 |
| 3 3 | 1 1 | 53 | | 0.675784 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.029207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.199289
Printed all double excitations greater than 0.016851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1457 %
Double Excitation Contribution (+/-): 0.1599 % / 0.6944 %
||T1||/||T2|| : 10.7727
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 | | 0.341683 |
| 1 1 | 2 2 | 23 | | 0.398845 |
| 1 1 | 3 2 | 24 | | -0.252873 |
| 2 2 | 2 1 | 44 | | 0.558791 |
| 3 3 | 2 1 | 54 | | 0.558791 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.005254 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | -0.005970 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.004672 |
| 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | 0.005676 |
| 1 1 1 1 | 4 1 2 1 | 25 1 | (-) 301 | 0.004309 |
| 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | 0.004526 |
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.004543 |
| 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | -0.006208 |
| 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | 0.006199 |
| 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.004132 |
| 1 1 1 1 | 9 2 2 1 | 30 2 | (-) 437 | 0.004214 |
| 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | -0.005689 |
| 1 1 1 1 | 4 3 2 1 | 25 3 | (-) 303 | -0.004291 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.012223 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | 0.006855 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | 0.010172 |
| 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | 0.005314 |
| 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | 0.006205 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.004690 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.004845 |
| 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | -0.005109 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | -0.006178 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.014817 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | 0.004143 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | 0.006834 |
| 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | 0.006571 |
| 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | 0.004281 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | -0.007685 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.014859 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.010148 |
| 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.005549 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.008857 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | -0.004235 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | -0.009912 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | 0.005278 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | -0.008527 |
| 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | 0.004692 |
| 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | 0.005748 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (+) 1014 | -0.003980 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | 0.005981 |
| 2 1 2 1 | 4 3 1 2 | 46 24 | (-) 1059 | -0.003880 |
| 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | -0.004237 |
| 2 1 2 1 | 3 4 1 2 | 45 25 | (-) 1015 | 0.004796 |
| 2 1 2 1 | 1 6 1 2 | 43 27 | (+) 930 | -0.003770 |
| 2 1 2 1 | 2 6 1 2 | 44 27 | (+) 973 | -0.003714 |
| 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | -0.006100 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.004690 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.004845 |
| 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | -0.005109 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | -0.006178 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.014817 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | 0.004143 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | 0.006834 |
| 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | 0.006571 |
| 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | -0.004281 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | -0.007685 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.014859 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.010148 |
| 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.005549 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.008857 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | -0.004235 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | -0.009912 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | 0.005278 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | -0.008527 |
| 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | 0.004692 |
| 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | 0.005748 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (+) 1509 | -0.003980 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | 0.005981 |
| 3 1 3 1 | 4 3 1 2 | 56 24 | (-) 1564 | -0.003880 |
| 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | -0.004237 |
| 3 1 3 1 | 3 4 1 2 | 55 25 | (-) 1510 | 0.004796 |
| 3 1 3 1 | 1 6 1 2 | 53 27 | (+) 1405 | -0.003770 |
| 3 1 3 1 | 2 6 1 2 | 54 27 | (+) 1458 | -0.003714 |
| 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | -0.006100 |
| 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.010114 |
| 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.006117 |
| 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.006117 |
| 3 2 3 2 | 2 2 1 1 | 54 44 | (+) 1475 | -0.004087 |
| 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | 0.006486 |
| 3 2 3 2 | 7 2 1 1 | 59 44 | (+) 1755 | -0.003849 |
| 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | 0.006486 |
| 3 2 3 2 | 2 7 1 1 | 54 49 | (+) 1480 | -0.003849 |
| 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.010114 |
| 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | -0.004610 |
| 2 2 1 1 | 5 2 2 1 | 15 2 | (-) 2060 | -0.004240 |
| 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | -0.004467 |
| 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | 0.009147 |
| 1 2 2 1 | 3 2 1 1 | 23 2 | (-) 2208 | -0.003805 |
| 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | -0.014105 |
| 1 2 2 1 | 10 2 1 1 | 30 2 | (-) 2390 | -0.003717 |
| 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | 0.004128 |
| 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | 0.005656 |
| 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | -0.006821 |
| 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | -0.004106 |
| 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | -0.005411 |
| 1 2 2 1 | 11 2 1 2 | 31 12 | (-) 2430 | 0.007685 |
| 1 2 2 1 | 1 3 1 2 | 21 13 | (-) 2176 | 0.004567 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | 0.004281 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | 0.014105 |
| 4 2 3 1 | 2 2 1 1 | 43 2 | (-) 2858 | -0.003717 |
| 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | 0.006821 |
| 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | 0.007685 |
| 1 1 2 2 | 2 1 1 1 | 22 21 | (-) 2205 | 0.004189 |
| 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | -0.005914 |
| 1 1 2 2 | 5 2 1 1 | 25 22 | (-) 2275 | -0.005802 |
| 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | 0.005914 |
| 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | 0.005802 |
| 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | -0.008592 |
| 4 1 3 2 | 1 11 1 1 | 42 31 | (+) 2845 | 0.008592 |
| 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | -0.004610 |
| 3 3 1 1 | 5 2 2 1 | 15 2 | (-) 3095 | -0.004240 |
| 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | -0.004467 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | 0.004281 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | 0.014105 |
| 4 3 2 1 | 2 2 1 1 | 22 2 | (-) 3221 | -0.003717 |
| 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | 0.006821 |
| 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | 0.007685 |
| 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | 0.009147 |
| 1 3 3 1 | 3 2 1 1 | 27 2 | (-) 3341 | -0.003805 |
| 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | 0.014105 |
| 1 3 3 1 | 10 2 1 1 | 34 2 | (-) 3551 | 0.003717 |
| 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | 0.004128 |
| 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | 0.005656 |
| 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | 0.006821 |
| 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | -0.004106 |
| 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | -0.005411 |
| 1 3 3 1 | 11 2 1 2 | 35 12 | (-) 3595 | -0.007685 |
| 1 3 3 1 | 1 3 1 2 | 25 13 | (-) 3301 | 0.004567 |
| 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | -0.005914 |
| 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | -0.005802 |
| 1 1 3 3 | 2 1 1 1 | 26 25 | (-) 3338 | 0.004189 |
| 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | 0.005914 |
| 1 1 3 3 | 5 2 1 1 | 29 26 | (-) 3420 | 0.005802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199144
Printed all double excitations greater than 0.003697
*******************************************************************************
--------------------------
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 0.3801732392 10.3450400770
2 0.4794017698 13.0451857500
3 0.5788429114 15.7511168606
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.828810914614962
@@ 2 2 -459.729582383933121
@@ 2 3 -459.630141242323759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3076 %
Double Excitation Contribution : 3.6924 %
||T1||/||T2|| : 5.1071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.963106 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | 0.039614 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.038803 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.076942 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.056142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196273
Printed all double excitations greater than 0.038431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5140 %
Double Excitation Contribution : 3.4860 %
||T1||/||T2|| : 5.2618
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 | | 0.911977 |
| 1 2 | 3 1 | 23 | | -0.279744 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.057760 |
| 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | 0.041966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.196483
Printed all double excitations greater than 0.037341
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8767 %
Double Excitation Contribution : 4.1233 %
||T1||/||T2|| : 4.8221
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 | | 0.295295 |
| 1 2 | 3 1 | 23 | | 0.924366 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.079568 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.041259 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.048945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195833
Printed all double excitations greater than 0.040612
*******************************************************************************
--------------------------
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 0.3660030841 9.9594505433
2 0.4403856584 11.9835033512
3 0.5645411772 15.3619468742
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.842981069676910
@@ 2 2 -459.768598495371350
@@ 2 3 -459.644442976605319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9629 %
Double Excitation Contribution (+/-): 0.2183 % / 0.8188 %
||T1||/||T2|| : 9.7683
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 | | 0.947375 |
| 1 2 | 2 1 | 22 | | -0.218884 |
| 1 2 | 4 1 | 24 | | 0.200636 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.034219 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.021362 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.027319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2014 %
Double Excitation Contribution (+/-): 0.1400 % / 0.6586 %
||T1||/||T2|| : 11.1452
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 | | 0.230451 |
| 1 2 | 2 1 | 22 | | 0.874128 |
| 1 2 | 3 1 | 23 | | -0.366597 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.020785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.199200
Printed all double excitations greater than 0.017873
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9363 %
Double Excitation Contribution (+/-): 0.1970 % / 0.8666 %
||T1||/||T2|| : 9.6444
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 | | 0.372875 |
| 1 2 | 3 1 | 23 | | 0.910107 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.026738 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.021956 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.025207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198933
Printed all double excitations greater than 0.020627
*******************************************************************************
--------------------------
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 0.3801732392 10.3450400770
2 0.4794017698 13.0451857500
3 0.5788429114 15.7511168606
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.828810914614962
@@ 3 2 -459.729582383933121
@@ 3 3 -459.630141242323759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3076 %
Double Excitation Contribution : 3.6924 %
||T1||/||T2|| : 5.1071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.963106 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.038803 |
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.056142 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.076942 |
| 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | 0.039614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196273
Printed all double excitations greater than 0.038431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5140 %
Double Excitation Contribution : 3.4860 %
||T1||/||T2|| : 5.2618
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 | | 0.911977 |
| 1 3 | 3 1 | 27 | | -0.279744 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | 0.041966 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.057760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.196483
Printed all double excitations greater than 0.037341
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8767 %
Double Excitation Contribution : 4.1233 %
||T1||/||T2|| : 4.8221
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 | | 0.295295 |
| 1 3 | 3 1 | 27 | | 0.924366 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.041259 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.048945 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.079568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195833
Printed all double excitations greater than 0.040612
*******************************************************************************
--------------------------
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 0.3660030841 9.9594505433
2 0.4403856584 11.9835033512
3 0.5645411772 15.3619468742
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.842981069676853
@@ 3 2 -459.768598495371350
@@ 3 3 -459.644442976605319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9629 %
Double Excitation Contribution (+/-): 0.2183 % / 0.8188 %
||T1||/||T2|| : 9.7683
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 | | 0.947375 |
| 1 3 | 2 1 | 26 | | -0.218884 |
| 1 3 | 4 1 | 28 | | 0.200636 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.027319 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.034219 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.021362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2014 %
Double Excitation Contribution (+/-): 0.1400 % / 0.6586 %
||T1||/||T2|| : 11.1452
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 | | 0.230451 |
| 1 3 | 2 1 | 26 | | 0.874128 |
| 1 3 | 3 1 | 27 | | -0.366597 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.020785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.199200
Printed all double excitations greater than 0.017873
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9363 %
Double Excitation Contribution (+/-): 0.1970 % / 0.8666 %
||T1||/||T2|| : 9.6444
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 | | 0.372875 |
| 1 3 | 3 1 | 27 | | 0.910107 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.021956 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.025207 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.026738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198933
Printed all double excitations greater than 0.020627
*******************************************************************************
--------------------------
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 0.6117084120 16.6454326234
2 0.6142749963 16.7152729355
3 0.6538761538 17.7928752480
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.597275741768328
@@ 4 2 -459.594709157448960
@@ 4 3 -459.555107999924701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1547 %
Double Excitation Contribution : 3.8453 %
||T1||/||T2|| : 5.0005
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 | | 0.691444 |
| 3 2 | 1 1 | 9 | | 0.691444 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.058047 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.047554 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.047554 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.058047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196117
Printed all double excitations greater than 0.039219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3300 %
Double Excitation Contribution : 3.6700 %
||T1||/||T2|| : 5.1232
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 | | -0.690531 |
| 3 2 | 1 1 | 9 | | 0.690531 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044870 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.044870 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.044870 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.044870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196296
Printed all double excitations greater than 0.038315
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5097 %
Double Excitation Contribution : 3.4903 %
||T1||/||T2|| : 5.2584
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 | | 0.691328 |
| 3 2 | 2 1 | 10 | | -0.691329 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009723 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009723 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.010353 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.010353 |
| 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | 0.008135 |
| 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | -0.008135 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.017064 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | 0.007611 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | 0.013675 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.014588 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.008890 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.036152 |
| 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.009301 |
| 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.009723 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.036152 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.009723 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | 0.023390 |
| 1 2 3 1 | 2 2 1 2 | 26 12 | 521 | 0.007885 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.019492 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.023390 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.019492 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.036152 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.023390 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.009723 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.019492 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.017064 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.014588 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | -0.007611 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.008890 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.013675 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.036152 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.023390 |
| 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.009301 |
| 3 1 1 2 | 2 10 2 1 | 12 30 | 1317 | -0.007885 |
| 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.009723 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.019492 |
| 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.010480 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | -0.012656 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.010480 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | 1283 | -0.012656 |
| 1 1 3 2 | 2 1 1 1 | 26 21 | 926 | 0.007810 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.015603 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.010480 |
| 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.010480 |
| 1 1 3 2 | 1 7 1 1 | 25 27 | 1195 | -0.012656 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | 0.012656 |
| 1 1 3 2 | 2 9 1 1 | 26 29 | 1286 | 0.007810 |
| 1 1 3 2 | 4 9 1 1 | 28 29 | 1288 | 0.015603 |
| 1 1 3 2 | 1 10 1 1 | 25 30 | 1330 | 0.007810 |
| 1 1 3 2 | 18 10 1 1 | 42 30 | 1347 | -0.007810 |
| 1 1 3 2 | 1 12 1 1 | 25 32 | 1420 | 0.015603 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.015603 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 2141 | 0.007625 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.012371 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.016479 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | 0.014426 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.024171 |
| 4 1 1 1 | 4 21 2 1 | 8 21 | 2593 | 0.007625 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.012371 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | 0.013788 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.021616 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.008222 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.024171 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.017708 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.024295 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.016121 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.017750 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.010049 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.017750 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.024171 |
| 2 1 3 1 | 4 4 1 1 | 22 4 | 2131 | -0.007625 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.017708 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.012371 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | 0.008132 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.014906 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | 0.017708 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.010716 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.010841 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.017750 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | 0.007755 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.013495 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.010758 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.012556 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.017750 |
| 2 1 3 1 | 5 11 1 2 | 23 32 | 2916 | 0.007594 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.012062 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.016479 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | -0.008132 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.014906 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.014426 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.024171 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.010716 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.012371 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.016121 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.017750 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.010841 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | -0.007755 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.013495 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.010758 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | -0.013788 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.012556 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.010049 |
| 3 2 2 2 | 4 1 1 1 | 12 43 | 3213 | 0.007625 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.008222 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | 0.017708 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.017750 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.024295 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.021616 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.017750 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.017750 |
| 2 3 3 3 | 9 2 1 1 | 27 54 | 3536 | -0.007594 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.012062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.196479
Printed all double excitations greater than 0.007473
*******************************************************************************
--------------------------
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 0.5941974568 16.1689352934
2 0.6154239968 16.7465388295
3 0.6250880628 17.0095114415
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.614786696975386
@@ 4 2 -459.593560156949025
@@ 4 3 -459.583896090984751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1111 %
Double Excitation Contribution (+/-): 0.1534 % / 0.7356 %
||T1||/||T2|| : 10.5591
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 | | 0.698351 |
| 3 2 | 1 1 | 9 | | 0.698351 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.020862 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.020862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199109
Printed all double excitations greater than 0.018857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8888 %
Double Excitation Contribution (+/-): 0.1641 % / 0.9471 %
||T1||/||T2|| : 9.4334
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 | | -0.700870 |
| 3 2 | 1 1 | 9 | | 0.700870 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.027553 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.027553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198886
Printed all double excitations greater than 0.021083
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2698 %
Double Excitation Contribution (+/-): 0.1129 % / 0.6172 %
||T1||/||T2|| : 11.6597
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 | | 0.696313 |
| 3 2 | 2 1 | 10 | | 0.696313 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.018178 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.018178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199268
Printed all double excitations greater than 0.017090
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 : -460.2089841537695634
Iter. 1: Coupled cluster CC3 energy : -460.2158719792381589
Iter. 2: Coupled cluster CC3 energy : -460.2162581903398859
Iter. 3: Coupled cluster CC3 energy : -460.2163332063646521
Iter. 4: Coupled cluster CC3 energy : -460.2163351265685947
Iter. 5: Coupled cluster CC3 energy : -460.2163346447406411
Iter. 6: Coupled cluster CC3 energy : -460.2163347144642671
Iter. 7: Coupled cluster CC3 energy : -460.2163347409400558
Iter. 8: Coupled cluster CC3 energy : -460.2163347374938667
CC3 energy converged to within 0.10D-07 is -460.216334737494
Final 2-norm of the CC vector function: 3.00280350D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.9863391803
Total RSTAR energy: -460.2089841538
Total CC3 energy: -460.2163347375
+--------------------------------------------+
! 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= 0.648569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5540477101 15.0764051089
2 0.6097722840 16.5927479001
3 0.6468863702 17.6026735585
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.662287027442403
@@ 1 2 -459.606562453509298
@@ 1 3 -459.569448367337827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7202 %
Double Excitation Contribution : 6.2798 %
||T1||/||T2|| : 3.8632
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 | | 0.948167 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.079267 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.066907 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.054051 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.066907 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.054051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.193618
Printed all double excitations greater than 0.050119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3377 %
Double Excitation Contribution : 3.6623 %
||T1||/||T2|| : 5.1289
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 | | 0.692180 |
| 3 3 | 1 1 | 53 | | -0.692180 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056981 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196304
Printed all double excitations greater than 0.038274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5023 %
Double Excitation Contribution : 5.4977 %
||T1||/||T2|| : 4.1460
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 | | 0.760174 |
| 2 2 | 1 1 | 43 | | 0.278505 |
| 2 2 | 2 1 | 44 | | -0.295387 |
| 3 3 | 1 1 | 53 | | 0.278505 |
| 3 3 | 2 1 | 54 | | -0.295387 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | 0.049230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.194425
Printed all double excitations greater than 0.046894
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= 0.646886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.554048 15.076415
2 0.609773 16.592779
3 0.646888 17.602706
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.569447166564089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7202 %
Double Excitation Contribution : 6.2798 %
||T1||/||T2|| : 3.8632
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 | | 0.948167 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.079267 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.066907 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.054051 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.066907 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.054051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.193618
Printed all double excitations greater than 0.050119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3377 %
Double Excitation Contribution : 3.6623 %
||T1||/||T2|| : 5.1289
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 | | 0.692180 |
| 3 3 | 1 1 | 53 | | -0.692180 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056981 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196304
Printed all double excitations greater than 0.038274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5023 %
Double Excitation Contribution : 5.4977 %
||T1||/||T2|| : 4.1460
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 | | 0.760174 |
| 2 2 | 1 1 | 43 | | 0.278505 |
| 2 2 | 2 1 | 44 | | -0.295387 |
| 3 3 | 1 1 | 53 | | 0.278505 |
| 3 3 | 2 1 | 54 | | -0.295387 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | 0.049230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.194425
Printed all double excitations greater than 0.046894
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= 0.609773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.554088 15.077498
2 0.609819 16.594016
Converged root to diff. -0.000045 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.606515843386262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7389 %
Double Excitation Contribution : 6.2611 %
||T1||/||T2|| : 3.8693
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 | | 0.948270 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.079140 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.066721 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.053949 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.066721 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.053949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.193638
Printed all double excitations greater than 0.050044
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3441 %
Double Excitation Contribution : 3.6559 %
||T1||/||T2|| : 5.1335
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 | | 0.692203 |
| 3 3 | 1 1 | 53 | | -0.692203 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056916 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196310
Printed all double excitations greater than 0.038241
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.554088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.554144 15.079038
Converged root to diff. -0.000057 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.662190281765902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7665 %
Double Excitation Contribution : 6.2335 %
||T1||/||T2|| : 3.8785
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 | | 0.948414 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.078967 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.066478 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.053796 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.066478 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.053796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.193666
Printed all double excitations greater than 0.049934
--------------------------
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= 0.582157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5260203501 14.3137418480
2 0.5682241470 15.4621655823
3 0.5814529984 15.8221409384
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.690314387424849
@@ 1 2 -459.648110590460590
@@ 1 3 -459.634881739133334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5353 %
Double Excitation Contribution (+/-): 0.2876 % / 1.1772 %
||T1||/||T2|| : 8.2019
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 | | 0.852278 |
| 1 1 | 2 2 | 23 | | -0.362920 |
| 1 1 | 4 2 | 25 | | 0.232527 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.025201 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.028253 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.028253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.198530
Printed all double excitations greater than 0.024205
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1888 %
Double Excitation Contribution (+/-): 0.2909 % / 0.5203 %
||T1||/||T2|| : 11.0575
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 | | 0.677006 |
| 3 3 | 1 1 | 53 | | 0.677006 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.032689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.199187
Printed all double excitations greater than 0.018014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0185 %
Double Excitation Contribution (+/-): 0.1816 % / 0.7999 %
||T1||/||T2|| : 10.0443
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 | | 0.335959 |
| 1 1 | 2 2 | 23 | | 0.415868 |
| 1 1 | 3 2 | 24 | | -0.258977 |
| 2 2 | 2 1 | 44 | | 0.551934 |
| 3 3 | 2 1 | 54 | | 0.551934 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.005778 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | -0.006557 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.004885 |
| 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | 0.006034 |
| 1 1 1 1 | 4 1 2 1 | 25 1 | (-) 301 | 0.004530 |
| 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | 0.004649 |
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.005107 |
| 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | -0.006911 |
| 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | 0.006871 |
| 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.004358 |
| 1 1 1 1 | 9 2 2 1 | 30 2 | (-) 437 | 0.004472 |
| 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | -0.006127 |
| 1 1 1 1 | 4 3 2 1 | 25 3 | (-) 303 | -0.004636 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | -0.004057 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.013677 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | 0.007641 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | 0.011352 |
| 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | 0.005933 |
| 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | 0.006610 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.004930 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.005123 |
| 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | -0.005045 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | -0.006828 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.016253 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | 0.004515 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | 0.007454 |
| 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | 0.007030 |
| 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | 0.004477 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | -0.009048 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.017133 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.011602 |
| 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.005759 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.010282 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | -0.004751 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | -0.011085 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | 0.005777 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | -0.008920 |
| 2 1 2 1 | 4 2 1 2 | 46 23 | (-) 1058 | 0.003986 |
| 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | 0.004740 |
| 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | 0.006409 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (+) 1014 | -0.004240 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | 0.006285 |
| 2 1 2 1 | 4 3 1 2 | 46 24 | (-) 1059 | -0.004082 |
| 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | -0.004493 |
| 2 1 2 1 | 3 4 1 2 | 45 25 | (-) 1015 | 0.004966 |
| 2 1 2 1 | 1 6 1 2 | 43 27 | (+) 930 | -0.004065 |
| 2 1 2 1 | 2 6 1 2 | 44 27 | (+) 973 | -0.004040 |
| 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | -0.006494 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.004930 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.005123 |
| 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | -0.005045 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | -0.006828 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.016253 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | 0.004515 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | 0.007454 |
| 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | 0.007030 |
| 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | -0.004477 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | -0.009048 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.017133 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.011602 |
| 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.005759 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.010282 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | -0.004751 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | -0.011085 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | 0.005777 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | -0.008920 |
| 3 1 3 1 | 4 2 1 2 | 56 23 | (-) 1563 | 0.003986 |
| 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | 0.004740 |
| 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | 0.006409 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (+) 1509 | -0.004240 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | 0.006285 |
| 3 1 3 1 | 4 3 1 2 | 56 24 | (-) 1564 | -0.004082 |
| 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | -0.004493 |
| 3 1 3 1 | 3 4 1 2 | 55 25 | (-) 1510 | 0.004966 |
| 3 1 3 1 | 1 6 1 2 | 53 27 | (+) 1405 | -0.004065 |
| 3 1 3 1 | 2 6 1 2 | 54 27 | (+) 1458 | -0.004040 |
| 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | -0.006494 |
| 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.010656 |
| 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.006663 |
| 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.006663 |
| 3 2 3 2 | 2 2 1 1 | 54 44 | (+) 1475 | -0.004442 |
| 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | 0.006850 |
| 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | 0.006850 |
| 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.010656 |
| 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | -0.004717 |
| 2 2 1 1 | 5 2 2 1 | 15 2 | (-) 2060 | -0.004250 |
| 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | -0.004600 |
| 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | 0.009848 |
| 1 2 2 1 | 3 2 1 1 | 23 2 | (-) 2208 | -0.004152 |
| 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | -0.014723 |
| 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | 0.004589 |
| 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | 0.006377 |
| 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | -0.007096 |
| 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | -0.004302 |
| 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | -0.005494 |
| 1 2 2 1 | 11 2 1 2 | 31 12 | (-) 2430 | 0.007672 |
| 1 2 2 1 | 1 3 1 2 | 21 13 | (-) 2176 | 0.004712 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | 0.004477 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | 0.014723 |
| 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | 0.007096 |
| 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | 0.007672 |
| 1 1 2 2 | 2 1 1 1 | 22 21 | (-) 2205 | 0.005142 |
| 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | -0.006744 |
| 1 1 2 2 | 5 2 1 1 | 25 22 | (-) 2275 | -0.006859 |
| 1 1 2 2 | 5 3 1 1 | 25 23 | (-) 2276 | 0.004144 |
| 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | 0.006744 |
| 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | 0.006859 |
| 4 1 3 2 | 1 3 1 1 | 42 23 | (-) 2837 | -0.004144 |
| 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | -0.008666 |
| 4 1 3 2 | 1 11 1 1 | 42 31 | (+) 2845 | 0.008666 |
| 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | -0.004717 |
| 3 3 1 1 | 5 2 2 1 | 15 2 | (-) 3095 | -0.004250 |
| 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | -0.004600 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | 0.004477 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | 0.014723 |
| 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | 0.007096 |
| 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | 0.007672 |
| 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | 0.009848 |
| 1 3 3 1 | 3 2 1 1 | 27 2 | (-) 3341 | -0.004152 |
| 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | 0.014723 |
| 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | 0.004589 |
| 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | 0.006377 |
| 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | 0.007096 |
| 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | -0.004302 |
| 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | -0.005494 |
| 1 3 3 1 | 11 2 1 2 | 35 12 | (-) 3595 | -0.007672 |
| 1 3 3 1 | 1 3 1 2 | 25 13 | (-) 3301 | 0.004712 |
| 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | -0.006744 |
| 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | -0.006859 |
| 1 4 3 2 | 3 1 1 1 | 27 21 | (-) 3360 | 0.004144 |
| 1 1 3 3 | 2 1 1 1 | 26 25 | (-) 3338 | 0.005142 |
| 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | 0.006744 |
| 1 1 3 3 | 5 2 1 1 | 29 26 | (-) 3420 | 0.006859 |
| 1 1 3 3 | 5 3 1 1 | 29 27 | (-) 3421 | -0.004144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.003963
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= 0.581453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.526020 14.313726
2 0.568224 15.462166
3 0.581453 15.822142
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 -459.634881709563217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5353 %
Double Excitation Contribution (+/-): 0.2876 % / 1.1772 %
||T1||/||T2|| : 8.2019
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 | | 0.852281 |
| 1 1 | 2 2 | 23 | | -0.362918 |
| 1 1 | 4 2 | 25 | | 0.232527 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.025201 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.028253 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.028253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.198530
Printed all double excitations greater than 0.024205
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1888 %
Double Excitation Contribution (+/-): 0.2909 % / 0.5203 %
||T1||/||T2|| : 11.0575
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 | | 0.677007 |
| 3 3 | 1 1 | 53 | | 0.677007 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.032689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.199187
Printed all double excitations greater than 0.018014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0185 %
Double Excitation Contribution (+/-): 0.1816 % / 0.7999 %
||T1||/||T2|| : 10.0443
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 | | 0.335952 |
| 1 1 | 2 2 | 23 | | 0.415870 |
| 1 1 | 3 2 | 24 | | -0.258979 |
| 2 2 | 2 1 | 44 | | 0.551934 |
| 3 3 | 2 1 | 54 | | 0.551934 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.005778 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | -0.006557 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.004885 |
| 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | 0.006034 |
| 1 1 1 1 | 4 1 2 1 | 25 1 | (-) 301 | 0.004530 |
| 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | 0.004649 |
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.005107 |
| 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | -0.006911 |
| 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | 0.006871 |
| 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.004358 |
| 1 1 1 1 | 9 2 2 1 | 30 2 | (-) 437 | 0.004472 |
| 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | -0.006127 |
| 1 1 1 1 | 4 3 2 1 | 25 3 | (-) 303 | -0.004636 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | -0.004057 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.013677 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | 0.007641 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | 0.011352 |
| 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | 0.005933 |
| 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | 0.006610 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.004929 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.005123 |
| 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | -0.005045 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | -0.006828 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.016253 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | 0.004515 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | 0.007454 |
| 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | 0.007030 |
| 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | 0.004477 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | -0.009048 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.017133 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.011602 |
| 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.005758 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.010282 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | -0.004751 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | -0.011085 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | 0.005777 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | -0.008920 |
| 2 1 2 1 | 4 2 1 2 | 46 23 | (-) 1058 | 0.003986 |
| 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | 0.004740 |
| 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | 0.006409 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (+) 1014 | -0.004240 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | 0.006285 |
| 2 1 2 1 | 4 3 1 2 | 46 24 | (-) 1059 | -0.004082 |
| 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | -0.004493 |
| 2 1 2 1 | 3 4 1 2 | 45 25 | (-) 1015 | 0.004966 |
| 2 1 2 1 | 1 6 1 2 | 43 27 | (+) 930 | -0.004065 |
| 2 1 2 1 | 2 6 1 2 | 44 27 | (+) 973 | -0.004040 |
| 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | -0.006494 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.004929 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.005123 |
| 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | -0.005045 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | -0.006828 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.016253 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | 0.004515 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | 0.007454 |
| 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | 0.007030 |
| 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | -0.004477 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | -0.009048 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.017133 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.011602 |
| 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.005758 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.010282 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | -0.004751 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | -0.011085 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | 0.005777 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | -0.008920 |
| 3 1 3 1 | 4 2 1 2 | 56 23 | (-) 1563 | 0.003986 |
| 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | 0.004740 |
| 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | 0.006409 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (+) 1509 | -0.004240 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | 0.006285 |
| 3 1 3 1 | 4 3 1 2 | 56 24 | (-) 1564 | -0.004082 |
| 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | -0.004493 |
| 3 1 3 1 | 3 4 1 2 | 55 25 | (-) 1510 | 0.004966 |
| 3 1 3 1 | 1 6 1 2 | 53 27 | (+) 1405 | -0.004065 |
| 3 1 3 1 | 2 6 1 2 | 54 27 | (+) 1458 | -0.004040 |
| 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | -0.006494 |
| 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.010656 |
| 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.006663 |
| 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.006663 |
| 3 2 3 2 | 2 2 1 1 | 54 44 | (+) 1475 | -0.004442 |
| 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | 0.006850 |
| 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | 0.006850 |
| 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.010656 |
| 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | -0.004717 |
| 2 2 1 1 | 5 2 2 1 | 15 2 | (-) 2060 | -0.004250 |
| 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | -0.004600 |
| 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | 0.009848 |
| 1 2 2 1 | 3 2 1 1 | 23 2 | (-) 2208 | -0.004152 |
| 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | -0.014723 |
| 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | 0.004589 |
| 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | 0.006377 |
| 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | -0.007096 |
| 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | -0.004302 |
| 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | -0.005494 |
| 1 2 2 1 | 11 2 1 2 | 31 12 | (-) 2430 | 0.007672 |
| 1 2 2 1 | 1 3 1 2 | 21 13 | (-) 2176 | 0.004712 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | 0.004477 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | 0.014723 |
| 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | 0.007096 |
| 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | 0.007672 |
| 1 1 2 2 | 2 1 1 1 | 22 21 | (-) 2205 | 0.005141 |
| 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | -0.006744 |
| 1 1 2 2 | 5 2 1 1 | 25 22 | (-) 2275 | -0.006859 |
| 1 1 2 2 | 5 3 1 1 | 25 23 | (-) 2276 | 0.004144 |
| 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | 0.006744 |
| 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | 0.006859 |
| 4 1 3 2 | 1 3 1 1 | 42 23 | (-) 2837 | -0.004144 |
| 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | -0.008666 |
| 4 1 3 2 | 1 11 1 1 | 42 31 | (+) 2845 | 0.008666 |
| 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | -0.004717 |
| 3 3 1 1 | 5 2 2 1 | 15 2 | (-) 3095 | -0.004250 |
| 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | -0.004600 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | 0.004477 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | 0.014723 |
| 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | 0.007096 |
| 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | 0.007672 |
| 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | 0.009848 |
| 1 3 3 1 | 3 2 1 1 | 27 2 | (-) 3341 | -0.004152 |
| 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | 0.014723 |
| 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | 0.004589 |
| 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | 0.006377 |
| 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | 0.007096 |
| 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | -0.004302 |
| 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | -0.005494 |
| 1 3 3 1 | 11 2 1 2 | 35 12 | (-) 3595 | -0.007672 |
| 1 3 3 1 | 1 3 1 2 | 25 13 | (-) 3301 | 0.004712 |
| 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | -0.006744 |
| 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | -0.006859 |
| 1 4 3 2 | 3 1 1 1 | 27 21 | (-) 3360 | 0.004144 |
| 1 1 3 3 | 2 1 1 1 | 26 25 | (-) 3338 | 0.005141 |
| 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | 0.006744 |
| 1 1 3 3 | 5 2 1 1 | 29 26 | (-) 3420 | 0.006859 |
| 1 1 3 3 | 5 3 1 1 | 29 27 | (-) 3421 | -0.004144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.003963
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= 0.568224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.526009 14.313432
2 0.568224 15.462166
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.648110570616268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5352 %
Double Excitation Contribution (+/-): 0.2876 % / 1.1772 %
||T1||/||T2|| : 8.2017
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 | | 0.852303 |
| 1 1 | 2 2 | 23 | | -0.362918 |
| 1 1 | 4 2 | 25 | | 0.232532 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.025201 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.028253 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.028253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.198530
Printed all double excitations greater than 0.024206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1888 %
Double Excitation Contribution (+/-): 0.2909 % / 0.5203 %
||T1||/||T2|| : 11.0579
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 | | 0.677020 |
| 3 3 | 1 1 | 53 | | 0.677020 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.032690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.199187
Printed all double excitations greater than 0.018013
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.526009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.526056 14.314704
Converged root to diff. -0.000047 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.690279030453837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5398 %
Double Excitation Contribution (+/-): 0.2865 % / 1.1737 %
||T1||/||T2|| : 8.2149
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 | | 0.852369 |
| 1 1 | 2 2 | 23 | | -0.362877 |
| 1 1 | 4 2 | 25 | | 0.232510 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.025151 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.028171 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.028171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.198534
Printed all double excitations greater than 0.024168
*******************************************************************************
--------------------------
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= 0.578843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3780789468 10.2880514831
2 0.4778472982 13.0028864244
3 0.5766412766 15.6912073287
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.838255790692301
@@ 2 2 -459.738487439317453
@@ 2 3 -459.639693460900048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6530 %
Double Excitation Contribution : 4.3470 %
||T1||/||T2|| : 4.6909
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 | | 0.959656 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | 0.045062 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.041853 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.085592 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.065246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.195605
Printed all double excitations greater than 0.041699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1208 %
Double Excitation Contribution : 3.8792 %
||T1||/||T2|| : 4.9778
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 | | 0.910932 |
| 1 2 | 3 1 | 23 | | -0.278075 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.039420 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.062905 |
| 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | 0.044815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.196082
Printed all double excitations greater than 0.039392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2375 %
Double Excitation Contribution : 4.7625 %
||T1||/||T2|| : 4.4719
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 | | 0.293470 |
| 1 2 | 3 1 | 23 | | 0.921506 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.086314 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.045917 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.054953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195179
Printed all double excitations greater than 0.043646
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= 0.576641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378080 10.288075
2 0.477849 13.002940
3 0.576643 15.691247
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.639692020336554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6530 %
Double Excitation Contribution : 4.3470 %
||T1||/||T2|| : 4.6909
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 | | 0.959656 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | 0.045062 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.041853 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.085592 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.065246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.195605
Printed all double excitations greater than 0.041699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1208 %
Double Excitation Contribution : 3.8792 %
||T1||/||T2|| : 4.9778
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 | | 0.910933 |
| 1 2 | 3 1 | 23 | | -0.278074 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.039420 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.062905 |
| 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | 0.044815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.196082
Printed all double excitations greater than 0.039392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2375 %
Double Excitation Contribution : 4.7625 %
||T1||/||T2|| : 4.4719
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 | | 0.293466 |
| 1 2 | 3 1 | 23 | | 0.921508 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.086314 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.045917 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.054953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195179
Printed all double excitations greater than 0.043646
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= 0.477849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378174 10.290636
2 0.477958 13.005887
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= 0.477958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378174 10.290635
2 0.477957 13.005885
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.738377256952788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6799 %
Double Excitation Contribution : 4.3201 %
||T1||/||T2|| : 4.7061
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 | | 0.959813 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | 0.044840 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.041742 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.085194 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.064829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.195632
Printed all double excitations greater than 0.041570
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1343 %
Double Excitation Contribution : 3.8657 %
||T1||/||T2|| : 4.9868
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 | | 0.911016 |
| 1 2 | 3 1 | 23 | | -0.278067 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.062713 |
| 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | 0.044731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.196096
Printed all double excitations greater than 0.039323
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.378174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378266 10.293133
Converged root to diff. -0.000092 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.838069063954151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7043 %
Double Excitation Contribution : 4.2957 %
||T1||/||T2|| : 4.7200
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 | | 0.959947 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | 0.044641 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.041642 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.084833 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.064448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.195657
Printed all double excitations greater than 0.041452
*******************************************************************************
--------------------------
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= 0.564541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3644197187 9.9163649805
2 0.4395344604 11.9603410759
3 0.5628836281 15.3168426706
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.851915018745501
@@ 2 2 -459.776800277076347
@@ 2 3 -459.653451109361811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7692 %
Double Excitation Contribution (+/-): 0.2677 % / 0.9631 %
||T1||/||T2|| : 8.9580
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 | | 0.947130 |
| 1 2 | 2 1 | 22 | | -0.216519 |
| 1 2 | 4 1 | 24 | | 0.199826 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.038253 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.025253 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.031706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198765
Printed all double excitations greater than 0.022188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1029 %
Double Excitation Contribution (+/-): 0.1607 % / 0.7364 %
||T1||/||T2|| : 10.5106
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 | | 0.226345 |
| 1 2 | 2 1 | 22 | | 0.875761 |
| 1 2 | 3 1 | 23 | | -0.364261 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.022719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7529 %
Double Excitation Contribution (+/-): 0.2374 % / 1.0097 %
||T1||/||T2|| : 8.8988
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 | | 0.371458 |
| 1 2 | 3 1 | 23 | | 0.909780 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.029153 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.024408 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.028242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198749
Printed all double excitations greater than 0.022334
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= 0.562884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364419 9.916340
2 0.439535 11.960350
3 0.562883 15.316831
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.653451537128376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7692 %
Double Excitation Contribution (+/-): 0.2677 % / 0.9631 %
||T1||/||T2|| : 8.9580
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 | | 0.947132 |
| 1 2 | 2 1 | 22 | | -0.216512 |
| 1 2 | 4 1 | 24 | | 0.199825 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.038253 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.025253 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.031706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198765
Printed all double excitations greater than 0.022188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1029 %
Double Excitation Contribution (+/-): 0.1607 % / 0.7364 %
||T1||/||T2|| : 10.5106
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 | | 0.226337 |
| 1 2 | 2 1 | 22 | | 0.875763 |
| 1 2 | 3 1 | 23 | | -0.364260 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.022719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7529 %
Double Excitation Contribution (+/-): 0.2374 % / 1.0097 %
||T1||/||T2|| : 8.8988
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 | | 0.371456 |
| 1 2 | 3 1 | 23 | | 0.909781 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.029153 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.024408 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.028242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198749
Printed all double excitations greater than 0.022334
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= 0.439535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364519 9.919073
2 0.439640 11.963210
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= 0.439640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364519 9.919074
2 0.439640 11.963210
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.776694855305891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7788 %
Double Excitation Contribution (+/-): 0.2652 % / 0.9560 %
||T1||/||T2|| : 8.9938
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 | | 0.947215 |
| 1 2 | 2 1 | 22 | | -0.216429 |
| 1 2 | 4 1 | 24 | | 0.199772 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.038026 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.025025 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.031459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198775
Printed all double excitations greater than 0.022101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1069 %
Double Excitation Contribution (+/-): 0.1598 % / 0.7333 %
||T1||/||T2|| : 10.5344
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 | | 0.226301 |
| 1 2 | 2 1 | 22 | | 0.875801 |
| 1 2 | 3 1 | 23 | | -0.364254 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.022647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199105
Printed all double excitations greater than 0.018901
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.364519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364578 9.920667
Converged root to diff. -0.000059 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.851756922458037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7839 %
Double Excitation Contribution (+/-): 0.2639 % / 0.9523 %
||T1||/||T2|| : 9.0127
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 | | 0.947258 |
| 1 2 | 2 1 | 22 | | -0.216388 |
| 1 2 | 4 1 | 24 | | 0.199744 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.037915 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.024919 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.031343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.022056
*******************************************************************************
--------------------------
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= 0.578843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3780789468 10.2880514831
2 0.4778472982 13.0028864244
3 0.5766412766 15.6912073287
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.838255790692301
@@ 3 2 -459.738487439317453
@@ 3 3 -459.639693460900048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6530 %
Double Excitation Contribution : 4.3470 %
||T1||/||T2|| : 4.6909
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 | | 0.959656 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.041853 |
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.065246 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.085592 |
| 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | 0.045062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.195605
Printed all double excitations greater than 0.041699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1208 %
Double Excitation Contribution : 3.8792 %
||T1||/||T2|| : 4.9778
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 | | 0.910932 |
| 1 3 | 3 1 | 27 | | -0.278075 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.039420 |
| 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | 0.044815 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.062905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.196082
Printed all double excitations greater than 0.039392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2375 %
Double Excitation Contribution : 4.7625 %
||T1||/||T2|| : 4.4719
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 | | 0.293470 |
| 1 3 | 3 1 | 27 | | 0.921506 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.045917 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.054953 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.086314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195179
Printed all double excitations greater than 0.043646
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= 0.576641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378080 10.288075
2 0.477849 13.002940
3 0.576643 15.691247
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.639692020336554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6530 %
Double Excitation Contribution : 4.3470 %
||T1||/||T2|| : 4.6909
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 | | 0.959656 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.041853 |
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.065246 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.085592 |
| 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | 0.045062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.195605
Printed all double excitations greater than 0.041699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1208 %
Double Excitation Contribution : 3.8792 %
||T1||/||T2|| : 4.9778
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 | | 0.910933 |
| 1 3 | 3 1 | 27 | | -0.278074 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.039420 |
| 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | 0.044815 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.062905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.196082
Printed all double excitations greater than 0.039392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2375 %
Double Excitation Contribution : 4.7625 %
||T1||/||T2|| : 4.4719
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 | | 0.293466 |
| 1 3 | 3 1 | 27 | | 0.921508 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.045917 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.054953 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.086314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195179
Printed all double excitations greater than 0.043646
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= 0.477849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378174 10.290636
2 0.477958 13.005887
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= 0.477958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378174 10.290635
2 0.477957 13.005885
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.738377256952788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6799 %
Double Excitation Contribution : 4.3201 %
||T1||/||T2|| : 4.7061
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 | | 0.959813 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.041742 |
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.064829 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.085194 |
| 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | 0.044840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.195632
Printed all double excitations greater than 0.041570
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1343 %
Double Excitation Contribution : 3.8657 %
||T1||/||T2|| : 4.9868
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 | | 0.911016 |
| 1 3 | 3 1 | 27 | | -0.278067 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | 0.044731 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.062713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.196096
Printed all double excitations greater than 0.039323
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.378174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378266 10.293133
Converged root to diff. -0.000092 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.838069063954151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7043 %
Double Excitation Contribution : 4.2957 %
||T1||/||T2|| : 4.7200
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 | | 0.959947 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.041642 |
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.064448 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.084833 |
| 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | 0.044641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.195657
Printed all double excitations greater than 0.041452
*******************************************************************************
--------------------------
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= 0.564541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3644197187 9.9163649805
2 0.4395344604 11.9603410759
3 0.5628836281 15.3168426706
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.851915018745501
@@ 3 2 -459.776800277076347
@@ 3 3 -459.653451109361811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7692 %
Double Excitation Contribution (+/-): 0.2677 % / 0.9631 %
||T1||/||T2|| : 8.9580
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 | | 0.947130 |
| 1 3 | 2 1 | 26 | | -0.216519 |
| 1 3 | 4 1 | 28 | | 0.199826 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.031706 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.038253 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.025253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198765
Printed all double excitations greater than 0.022188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1029 %
Double Excitation Contribution (+/-): 0.1607 % / 0.7364 %
||T1||/||T2|| : 10.5106
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 | | 0.226345 |
| 1 3 | 2 1 | 26 | | 0.875761 |
| 1 3 | 3 1 | 27 | | -0.364261 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.022719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7529 %
Double Excitation Contribution (+/-): 0.2374 % / 1.0097 %
||T1||/||T2|| : 8.8988
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 | | 0.371458 |
| 1 3 | 3 1 | 27 | | 0.909780 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.024408 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.028242 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.029153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198749
Printed all double excitations greater than 0.022334
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= 0.562884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364419 9.916340
2 0.439535 11.960350
3 0.562883 15.316831
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.653451537128376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7692 %
Double Excitation Contribution (+/-): 0.2677 % / 0.9631 %
||T1||/||T2|| : 8.9580
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 | | 0.947132 |
| 1 3 | 2 1 | 26 | | -0.216512 |
| 1 3 | 4 1 | 28 | | 0.199825 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.031706 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.038253 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.025253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198765
Printed all double excitations greater than 0.022188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1029 %
Double Excitation Contribution (+/-): 0.1607 % / 0.7364 %
||T1||/||T2|| : 10.5106
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 | | 0.226337 |
| 1 3 | 2 1 | 26 | | 0.875763 |
| 1 3 | 3 1 | 27 | | -0.364260 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.022719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7529 %
Double Excitation Contribution (+/-): 0.2374 % / 1.0097 %
||T1||/||T2|| : 8.8988
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 | | 0.371456 |
| 1 3 | 3 1 | 27 | | 0.909781 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.024408 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.028242 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.029153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198749
Printed all double excitations greater than 0.022334
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= 0.439535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364519 9.919073
2 0.439640 11.963210
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= 0.439640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364519 9.919074
2 0.439640 11.963210
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.776694855305891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7788 %
Double Excitation Contribution (+/-): 0.2652 % / 0.9560 %
||T1||/||T2|| : 8.9938
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 | | 0.947215 |
| 1 3 | 2 1 | 26 | | -0.216429 |
| 1 3 | 4 1 | 28 | | 0.199772 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.031459 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.038026 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.025025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198775
Printed all double excitations greater than 0.022101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1069 %
Double Excitation Contribution (+/-): 0.1598 % / 0.7333 %
||T1||/||T2|| : 10.5344
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 | | 0.226301 |
| 1 3 | 2 1 | 26 | | 0.875801 |
| 1 3 | 3 1 | 27 | | -0.364254 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.022647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199105
Printed all double excitations greater than 0.018901
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.364519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364578 9.920667
Converged root to diff. -0.000059 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.851756922458037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7839 %
Double Excitation Contribution (+/-): 0.2639 % / 0.9523 %
||T1||/||T2|| : 9.0127
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 | | 0.947258 |
| 1 3 | 2 1 | 26 | | -0.216388 |
| 1 3 | 4 1 | 28 | | 0.199744 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.031343 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.037915 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.024919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.022056
*******************************************************************************
--------------------------
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= 0.653876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6097667655 16.5925977354
2 0.6124619205 16.6659366340
3 0.6531662948 17.7735590017
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.606567971961738
@@ 4 2 -459.603872816945511
@@ 4 3 -459.563168442659503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5827 %
Double Excitation Contribution : 4.4173 %
||T1||/||T2|| : 4.6517
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 | | 0.689462 |
| 3 2 | 1 1 | 9 | | 0.689462 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.061187 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.052343 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.052343 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.061187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.195533
Printed all double excitations greater than 0.042035
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7792 %
Double Excitation Contribution : 4.2208 %
||T1||/||T2|| : 4.7636
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 | | -0.688744 |
| 3 2 | 1 1 | 9 | | 0.688744 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.049750 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049750 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.049750 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.049750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195734
Printed all double excitations greater than 0.041089
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2118 %
Double Excitation Contribution : 3.7882 %
||T1||/||T2|| : 5.0396
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 | | 0.690466 |
| 3 2 | 2 1 | 10 | | -0.690466 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009733 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009733 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.010585 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.010585 |
| 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | 0.008294 |
| 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | -0.008294 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.018223 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | 0.008151 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | 0.014293 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.015869 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.009613 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.037795 |
| 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.009560 |
| 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.009902 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.037795 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.009902 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | 0.024826 |
| 1 2 3 1 | 2 2 1 2 | 26 12 | 521 | 0.008105 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.019752 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.024826 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.019752 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.037795 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.024826 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.009902 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.019752 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.018223 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.015869 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | -0.008151 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.009613 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.014293 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.037795 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.024826 |
| 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.009560 |
| 3 1 1 2 | 2 10 2 1 | 12 30 | 1317 | -0.008105 |
| 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.009902 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.019752 |
| 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.011436 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | -0.013631 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.011436 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | 1283 | -0.013631 |
| 1 1 3 2 | 2 1 1 1 | 26 21 | 926 | 0.008183 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.016114 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.011436 |
| 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.011436 |
| 1 1 3 2 | 1 7 1 1 | 25 27 | 1195 | -0.013631 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | 0.013631 |
| 1 1 3 2 | 2 9 1 1 | 26 29 | 1286 | 0.008183 |
| 1 1 3 2 | 4 9 1 1 | 28 29 | 1288 | 0.016114 |
| 1 1 3 2 | 1 10 1 1 | 25 30 | 1330 | 0.008183 |
| 1 1 3 2 | 18 10 1 1 | 42 30 | 1347 | -0.008183 |
| 1 1 3 2 | 1 12 1 1 | 25 32 | 1420 | 0.016114 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.016114 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.012494 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.016978 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | 0.015179 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.025341 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.012494 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | 0.014585 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.022968 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.008296 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.025341 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.018892 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.025821 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.017058 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.017833 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.010255 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.017833 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.025341 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.018892 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.012494 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | 0.008727 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.015985 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | 0.018892 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.011208 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.010963 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | 0.008310 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.017833 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | 0.008440 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.014404 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.011426 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.013296 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.017833 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.012305 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.016978 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | -0.008727 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.015985 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.015179 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.025341 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.011208 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.012494 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.017058 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.017833 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.010963 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | -0.008440 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.014404 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.011426 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | -0.014585 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.013296 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.010255 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | -0.008310 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.008296 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | 0.018892 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.017833 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.025821 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.022968 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.017833 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.017833 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.012305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.196175
Printed all double excitations greater than 0.007785
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= 0.653166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.609767 16.592615
2 0.612462 16.665950
3 0.653167 17.773575
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.563167860283954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5827 %
Double Excitation Contribution : 4.4173 %
||T1||/||T2|| : 4.6517
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 | | 0.689462 |
| 3 2 | 1 1 | 9 | | 0.689462 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.061187 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.052343 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.052343 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.061187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.195533
Printed all double excitations greater than 0.042035
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7792 %
Double Excitation Contribution : 4.2208 %
||T1||/||T2|| : 4.7636
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 | | -0.688744 |
| 3 2 | 1 1 | 9 | | 0.688744 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.049750 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049750 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.049750 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.049750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195734
Printed all double excitations greater than 0.041089
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2118 %
Double Excitation Contribution : 3.7882 %
||T1||/||T2|| : 5.0396
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 | | 0.690466 |
| 3 2 | 2 1 | 10 | | -0.690466 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009733 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009733 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.010585 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.010585 |
| 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | 0.008294 |
| 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | -0.008294 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.018223 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | 0.008151 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | 0.014293 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.015869 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.009613 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.037795 |
| 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.009560 |
| 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.009902 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.037795 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.009902 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | 0.024826 |
| 1 2 3 1 | 2 2 1 2 | 26 12 | 521 | 0.008105 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.019752 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.024826 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.019752 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.037795 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.024826 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.009902 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.019752 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.018223 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.015869 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | -0.008151 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.009613 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.014293 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.037795 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.024826 |
| 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.009560 |
| 3 1 1 2 | 2 10 2 1 | 12 30 | 1317 | -0.008105 |
| 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.009902 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.019752 |
| 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.011436 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | -0.013631 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.011436 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | 1283 | -0.013631 |
| 1 1 3 2 | 2 1 1 1 | 26 21 | 926 | 0.008183 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.016114 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.011436 |
| 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.011436 |
| 1 1 3 2 | 1 7 1 1 | 25 27 | 1195 | -0.013631 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | 0.013631 |
| 1 1 3 2 | 2 9 1 1 | 26 29 | 1286 | 0.008183 |
| 1 1 3 2 | 4 9 1 1 | 28 29 | 1288 | 0.016114 |
| 1 1 3 2 | 1 10 1 1 | 25 30 | 1330 | 0.008183 |
| 1 1 3 2 | 18 10 1 1 | 42 30 | 1347 | -0.008183 |
| 1 1 3 2 | 1 12 1 1 | 25 32 | 1420 | 0.016114 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.016114 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.012494 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.016978 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | 0.015179 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.025341 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.012494 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | 0.014585 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.022968 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.008296 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.025341 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.018892 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.025821 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.017058 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.017833 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.010255 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.017833 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.025341 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.018892 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.012494 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | 0.008727 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.015985 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | 0.018892 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.011208 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.010963 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | 0.008310 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.017833 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | 0.008440 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.014404 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.011426 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.013296 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.017833 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.012305 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.016978 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | -0.008727 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.015985 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.015179 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.025341 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.011208 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.012494 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.017058 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.017833 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.010963 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | -0.008440 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.014404 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.011426 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | -0.014585 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.013296 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.010255 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | -0.008310 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.008296 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | 0.018892 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.017833 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.025821 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.022968 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.017833 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.017833 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.012305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.196175
Printed all double excitations greater than 0.007785
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= 0.612462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.609816 16.593945
2 0.612503 16.667046
Converged root to diff. -0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.603832059946228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5912 %
Double Excitation Contribution : 4.4088 %
||T1||/||T2|| : 4.6564
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 | | 0.689494 |
| 3 2 | 1 1 | 9 | | 0.689494 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.061129 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.052265 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.052265 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.061129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.195542
Printed all double excitations greater than 0.041994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7867 %
Double Excitation Contribution : 4.2133 %
||T1||/||T2|| : 4.7681
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 | | -0.688772 |
| 3 2 | 1 1 | 9 | | 0.688772 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.049685 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049685 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.049685 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.049685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195741
Printed all double excitations greater than 0.041053
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.609816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.609819 16.594007
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.606516181982215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5912 %
Double Excitation Contribution : 4.4088 %
||T1||/||T2|| : 4.6564
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 | | 0.689494 |
| 3 2 | 1 1 | 9 | | 0.689494 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.061129 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.052265 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.052265 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.061129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.195542
Printed all double excitations greater than 0.041994
*******************************************************************************
--------------------------
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= 0.625088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5926978224 16.1281281649
2 0.6139351040 16.7060239959
3 0.6248634570 17.0033996075
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.623636915123711
@@ 4 2 -459.602399633456287
@@ 4 3 -459.591471280481983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9750 %
Double Excitation Contribution (+/-): 0.1763 % / 0.8487 %
||T1||/||T2|| : 9.8264
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 | | 0.698122 |
| 3 2 | 1 1 | 9 | | 0.698122 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.023280 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.023280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198972
Printed all double excitations greater than 0.020249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7052 %
Double Excitation Contribution (+/-): 0.1966 % / 1.0983 %
||T1||/||T2|| : 8.7310
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 | | -0.700337 |
| 3 2 | 1 1 | 9 | | 0.700337 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.029286 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.029286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198701
Printed all double excitations greater than 0.022758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2009 %
Double Excitation Contribution (+/-): 0.1261 % / 0.6729 %
||T1||/||T2|| : 11.1421
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 | | 0.696595 |
| 3 2 | 2 1 | 10 | | 0.696595 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.019029 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.019029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199199
Printed all double excitations greater than 0.017878
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= 0.624863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.592698 16.128129
2 0.613935 16.706024
3 0.624864 17.003402
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.591471193868585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9750 %
Double Excitation Contribution (+/-): 0.1763 % / 0.8487 %
||T1||/||T2|| : 9.8264
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 | | 0.698122 |
| 3 2 | 1 1 | 9 | | 0.698122 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.023280 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.023280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198972
Printed all double excitations greater than 0.020249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7052 %
Double Excitation Contribution (+/-): 0.1966 % / 1.0983 %
||T1||/||T2|| : 8.7310
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 | | -0.700337 |
| 3 2 | 1 1 | 9 | | 0.700337 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.029286 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.029286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198701
Printed all double excitations greater than 0.022758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2009 %
Double Excitation Contribution (+/-): 0.1261 % / 0.6729 %
||T1||/||T2|| : 11.1421
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 | | 0.696595 |
| 3 2 | 2 1 | 10 | | 0.696595 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.019029 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.019029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199199
Printed all double excitations greater than 0.017878
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= 0.613935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.592699 16.128153
2 0.613935 16.706031
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.602399358081982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9750 %
Double Excitation Contribution (+/-): 0.1763 % / 0.8487 %
||T1||/||T2|| : 9.8264
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 | | 0.698122 |
| 3 2 | 1 1 | 9 | | 0.698122 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.023280 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.023280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198972
Printed all double excitations greater than 0.020249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7052 %
Double Excitation Contribution (+/-): 0.1966 % / 1.0983 %
||T1||/||T2|| : 8.7310
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 | | -0.700337 |
| 3 2 | 1 1 | 9 | | 0.700337 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.029286 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.029286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198701
Printed all double excitations greater than 0.022758
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.592699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.592727 16.128919
Converged root to diff. -0.000028 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.623607857068464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9764 %
Double Excitation Contribution (+/-): 0.1761 % / 0.8475 %
||T1||/||T2|| : 9.8333
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 | | 0.698127 |
| 3 2 | 1 1 | 9 | | 0.698127 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.023254 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.023254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198974
Printed all double excitations greater than 0.020235
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -459.9863391803
Total MP2 energy: -460.1892769091
Total CC2 energy: -460.1897415972
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5624605 | 15.30533 | 123445.812 | 96.48 |
| ^1A1 | 2 | 0.6168412 | 16.78510 | 135381.003 | 97.97 |
| ^1A1 | 3 | 0.6568852 | 17.87476 | 144169.638 | 97.25 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5323400 | 14.48571 | 116835.124 | 99.15 |
| ^3A1 | 2 | 0.5710604 | 15.53934 | 125333.263 | 99.47 |
| ^3A1 | 3 | 0.5861571 | 15.95015 | 128646.621 | 99.41 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3820755 | 10.39680 | 83855.877 | 97.17 |
| ^1B1 | 2 | 0.4838234 | 13.16550 | 106186.957 | 97.70 |
| ^1B1 | 3 | 0.5842106 | 15.89718 | 128219.399 | 97.25 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3677358 | 10.00660 | 80708.670 | 99.16 |
| ^3B1 | 2 | 0.4432642 | 12.06183 | 97285.240 | 99.43 |
| ^3B1 | 3 | 0.5686487 | 15.47372 | 124803.952 | 99.23 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3820755 | 10.39680 | 83855.877 | 97.17 |
| ^1B2 | 2 | 0.4838234 | 13.16550 | 106186.957 | 97.70 |
| ^1B2 | 3 | 0.5842106 | 15.89718 | 128219.399 | 97.25 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3677358 | 10.00660 | 80708.670 | 99.16 |
| ^3B2 | 2 | 0.4432642 | 12.06183 | 97285.240 | 99.43 |
| ^3B2 | 3 | 0.5686487 | 15.47372 | 124803.952 | 99.23 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6168414 | 16.78511 | 135381.032 | 97.55 |
| ^1A2 | 2 | 0.6197218 | 16.86349 | 136013.219 | 97.68 |
| ^1A2 | 3 | 0.6612735 | 17.99417 | 145132.751 | 97.92 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5974285 | 16.25686 | 131120.394 | 99.37 |
| ^3A2 | 2 | 0.6214933 | 16.91169 | 136402.003 | 99.27 |
| ^3A2 | 3 | 0.6292346 | 17.12235 | 138101.036 | 99.53 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.6272810884
2 ^1A1 -459.5729003560
3 ^1A1 -459.5328563883
1 ^3A1 -459.6574015995
2 ^3A1 -459.6186812261
3 ^3A1 -459.6035844596
1 ^1B1 -459.8076661043
2 ^1B1 -459.7059182189
3 ^1B1 -459.6055310256
1 ^3B1 -459.8220058375
2 ^3B1 -459.7464774260
3 ^3B1 -459.6210929465
1 ^1B2 -459.8076661043
2 ^1B2 -459.7059182189
3 ^1B2 -459.6055310256
1 ^3B2 -459.8220058375
2 ^3B2 -459.7464774260
3 ^3B2 -459.6210929465
1 ^1A2 -459.5729002251
2 ^1A2 -459.5700197665
3 ^1A2 -459.5284681220
1 ^3A2 -459.5923131177
2 ^3A2 -459.5682483370
3 ^3A2 -459.5605069744
Total SCF energy: -459.9863391803
Total RSTAR energy: -460.1897415972
Total CCSD energy: -460.2089841538
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5565970 | 15.14578 | 122158.925 | 94.89 |
| ^1A1 | 2 | 0.6117084 | 16.64543 | 134254.470 | 96.81 |
| ^1A1 | 3 | 0.6485688 | 17.64845 | 142344.391 | 95.29 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5274561 | 14.35281 | 115763.233 | 98.79 |
| ^3A1 | 2 | 0.5690683 | 15.48514 | 124896.056 | 99.29 |
| ^3A1 | 3 | 0.5821574 | 15.84131 | 127768.789 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3801732 | 10.34504 | 83438.381 | 96.31 |
| ^1B1 | 2 | 0.4794018 | 13.04519 | 105216.526 | 96.51 |
| ^1B1 | 3 | 0.5788429 | 15.75112 | 127041.333 | 95.88 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3660031 | 9.95945 | 80328.391 | 98.96 |
| ^3B1 | 2 | 0.4403857 | 11.98350 | 96653.479 | 99.20 |
| ^3B1 | 3 | 0.5645412 | 15.36195 | 123902.466 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3801732 | 10.34504 | 83438.381 | 96.31 |
| ^1B2 | 2 | 0.4794018 | 13.04519 | 105216.526 | 96.51 |
| ^1B2 | 3 | 0.5788429 | 15.75112 | 127041.333 | 95.88 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3660031 | 9.95945 | 80328.391 | 98.96 |
| ^3B2 | 2 | 0.4403857 | 11.98350 | 96653.479 | 99.20 |
| ^3B2 | 3 | 0.5645412 | 15.36195 | 123902.466 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6117084 | 16.64543 | 134254.477 | 96.15 |
| ^1A2 | 2 | 0.6142750 | 16.71527 | 134817.777 | 96.33 |
| ^1A2 | 3 | 0.6538762 | 17.79288 | 143509.227 | 96.51 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5941975 | 16.16894 | 130411.267 | 99.11 |
| ^3A2 | 2 | 0.6154240 | 16.74654 | 135069.954 | 98.89 |
| ^3A2 | 3 | 0.6250881 | 17.00951 | 137190.971 | 99.27 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.6523871327
2 ^1A1 -459.5972757723
3 ^1A1 -459.5604153833
1 ^3A1 -459.6815280513
2 ^3A1 -459.6399158457
3 ^3A1 -459.6268267118
1 ^1B1 -459.8288109146
2 ^1B1 -459.7295823839
3 ^1B1 -459.6301412423
1 ^3B1 -459.8429810697
2 ^3B1 -459.7685984954
3 ^3B1 -459.6444429766
1 ^1B2 -459.8288109146
2 ^1B2 -459.7295823839
3 ^1B2 -459.6301412423
1 ^3B2 -459.8429810697
2 ^3B2 -459.7685984954
3 ^3B2 -459.6444429766
1 ^1A2 -459.5972757418
2 ^1A2 -459.5947091574
3 ^1A2 -459.5551079999
1 ^3A2 -459.6147866970
2 ^3A2 -459.5935601569
3 ^3A2 -459.5838960910
Total SCF energy: -459.9863391803
Total RSTAR energy: -460.2089841538
Total CC3 energy: -460.2163347375
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5541445 | 15.07904 | 121620.649 | 93.77 |
| ^1A1 | 2 | 0.6098189 | 16.59402 | 133839.776 | 96.34 |
| ^1A1 | 3 | 0.6468876 | 17.60271 | 141975.410 | 94.50 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5260557 | 14.31470 | 115455.881 | 98.54 |
| ^3A1 | 2 | 0.5682242 | 15.46217 | 124710.788 | 99.19 |
| ^3A1 | 3 | 0.5814530 | 15.82214 | 127614.188 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3782657 | 10.29313 | 83019.718 | 95.70 |
| ^1B1 | 2 | 0.4779575 | 13.00588 | 104899.541 | 96.13 |
| ^1B1 | 3 | 0.5766427 | 15.69125 | 126558.447 | 95.24 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3645778 | 9.92067 | 80015.581 | 98.78 |
| ^3B1 | 2 | 0.4396399 | 11.96321 | 96489.800 | 99.11 |
| ^3B1 | 3 | 0.5628832 | 15.31683 | 123538.582 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3782657 | 10.29313 | 83019.718 | 95.70 |
| ^1B2 | 2 | 0.4779575 | 13.00588 | 104899.541 | 96.13 |
| ^1B2 | 3 | 0.5766427 | 15.69125 | 126558.447 | 95.24 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3645778 | 9.92067 | 80015.581 | 98.78 |
| ^3B2 | 2 | 0.4396399 | 11.96321 | 96489.800 | 99.11 |
| ^3B2 | 3 | 0.5628832 | 15.31683 | 123538.582 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6098186 | 16.59401 | 133839.701 | 95.59 |
| ^1A2 | 2 | 0.6125027 | 16.66705 | 134428.798 | 95.79 |
| ^1A2 | 3 | 0.6531669 | 17.77357 | 143353.558 | 96.21 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5927269 | 16.12892 | 130088.512 | 98.98 |
| ^3A2 | 2 | 0.6139354 | 16.70603 | 134743.240 | 98.71 |
| ^3A2 | 3 | 0.6248635 | 17.00340 | 137141.695 | 99.20 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.6621902818
2 ^1A1 -459.6065158434
3 ^1A1 -459.5694471666
1 ^3A1 -459.6902790305
2 ^3A1 -459.6481105706
3 ^3A1 -459.6348817096
1 ^1B1 -459.8380690640
2 ^1B1 -459.7383772570
3 ^1B1 -459.6396920203
1 ^3B1 -459.8517569225
2 ^3B1 -459.7766948553
3 ^3B1 -459.6534515371
1 ^1B2 -459.8380690640
2 ^1B2 -459.7383772570
3 ^1B2 -459.6396920203
1 ^3B2 -459.8517569225
2 ^3B2 -459.7766948553
3 ^3B2 -459.6534515371
1 ^1A2 -459.6065161820
2 ^1A2 -459.6038320599
3 ^1A2 -459.5631678603
1 ^3A2 -459.6236078571
2 ^3A2 -459.6023993581
3 ^3A2 -459.5914711939
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 846.870 234.750
Date and time (Linux) : Thu Jan 16 08:34:55 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 14 minutes 7 seconds
Total wall time used in DALTON: 3 minutes 55 seconds
Date and time (Linux) : Thu Jan 16 08:34:55 2020
Host name : nazare094.cluster
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