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BSE-PES/Data/diatomics/HCl/TZ/hcl_hcl-16.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 09:07:46 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
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
*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 1.600
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 0.04482126 Isotope 1
1 : 0.00000000 0.00000000 -1.55517874 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 -1.5551787411
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0448212589
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 : 0.846684 0.000000
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 0.846684
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.702243 0.000000 1.000000 0.000000
IC 0.702243 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 719663.56 MHz ( 24.005392 cm-1)
@ Nuclear repulsion energy : 10.625000000000 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 -0.79321734 -2.01615724 -6.72517667
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 254779 ( 23.1% )
HERMIT - Megabytes written: 2.920
Time used in TWOINT is 0.25 seconds
Total CPU time used in HERMIT: 0.29 seconds
Total wall time used in HERMIT: 0.11 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.884812 -10.706323 -8.075391 -2.609830 -0.666014
-0.253254 -0.222224 -0.044792 -0.013508
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 09:07:46 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
-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 -459.583498162 2.13D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.000887
@ MULPOP H 0.31; Cl -0.31;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -459.817377437 4.50D-01 -2.34D-01 5 2 2 0
Virial theorem: -V/T = 1.995167
@ MULPOP H 0.16; Cl -0.16;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -459.830193746 1.13D-01 -1.28D-02 5 2 2 0
Virial theorem: -V/T = 1.996597
@ MULPOP H 0.15; Cl -0.15;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -459.831439151 2.30D-02 -1.25D-03 5 2 2 0
Virial theorem: -V/T = 1.996343
@ MULPOP H 0.16; Cl -0.16;
-----------------------------------------------------------------------------
@ 5 -459.831511613 2.70D-03 -7.25D-05 5 2 2 0
Virial theorem: -V/T = 1.996345
@ MULPOP H 0.17; Cl -0.17;
-----------------------------------------------------------------------------
@ 6 -459.831512685 3.82D-04 -1.07D-06 5 2 2 0
Virial theorem: -V/T = 1.996347
@ MULPOP H 0.17; Cl -0.17;
-----------------------------------------------------------------------------
@ 7 -459.831512706 8.51D-05 -2.13D-08 5 2 2 0
Virial theorem: -V/T = 1.996347
@ MULPOP H 0.17; Cl -0.17;
-----------------------------------------------------------------------------
@ 8 -459.831512707 2.02D-05 -1.15D-09 5 2 2 0
Virial theorem: -V/T = 1.996347
@ MULPOP H 0.17; Cl -0.17;
-----------------------------------------------------------------------------
@ 9 -459.831512707 3.01D-06 -4.95D-11 5 2 2 0
Virial theorem: -V/T = 1.996347
@ MULPOP H 0.17; Cl -0.17;
-----------------------------------------------------------------------------
@ 10 -459.831512707 3.60D-07 -6.25D-13 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -459.831512707086 3.60D-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 -104.81124825 -10.56422923 -8.03714523 -1.24632286 -0.70067315
0.15567233 0.32142814 0.41384964 0.64918191 0.66024639
1.03202100 1.47389665 1.55207255 1.92832466 2.22097420
2.35326916 2.54350375 3.07550577 3.82166889 3.96799104
4.24869336 4.64829479 5.43475165 7.58246959 8.78539934
2 B1 -8.02422717 -0.48851113 0.42584324 0.58728450 1.20899376
1.72587647 2.15281212 2.39767414 2.76015449 4.05646076
4.38665113 5.37469370
3 B2 -8.02422717 -0.48851113 0.42584324 0.58728450 1.20899376
1.72587647 2.15281212 2.39767414 2.76015449 4.05646076
4.38665113 5.37469370
4 A2 0.64918191 2.22097420 2.35326916 3.96799104
E(LUMO) : 0.15567233 au (symmetry 1)
- E(HOMO) : -0.48851113 au (symmetry 3)
------------------------------------------
gap : 0.64418346 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.113 0.029
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -459.831512707086
@ Nuclear repulsion: 10.625000000000
@ Electronic energy: -470.456512707086
@ Final gradient norm: 0.000000359927
Date and time (Linux) : Thu Jan 16 09:07:46 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s -0.0001 0.0055 0.0188 -0.8387 -0.7261 0.1853 -0.1365
2 H :s -0.0001 -0.0035 -0.0068 0.3436 0.1676 0.3431 -2.2974
3 H :s 0.0000 -0.0008 -0.0062 0.3099 0.2615 3.1973 -0.8854
4 H :pz -0.0000 0.0009 0.0034 -0.0309 -0.0177 -0.0035 -0.0279
5 H :pz -0.0001 0.0001 0.0022 0.0046 0.0083 0.3374 -0.2649
6 H :dxx -0.0000 -0.0003 -0.0005 0.0019 0.0048 0.0212 0.0549
7 H :dyy -0.0000 -0.0003 -0.0005 0.0019 0.0048 0.0212 0.0549
8 H :dzz -0.0000 0.0003 0.0013 -0.0061 -0.0006 0.0364 0.0459
9 Cl :s -1.0000 -0.0008 -0.0003 0.0024 0.0005 0.0067 0.0157
10 Cl :s 0.0002 0.9947 -0.0084 0.0284 0.0089 0.0179 0.1079
11 Cl :s 0.0009 -0.0070 0.0026 -0.8305 0.4192 -0.2512 0.3337
12 Cl :s 0.0000 0.0064 -0.0006 -0.0086 -0.0095 0.2877 0.0186
13 Cl :s -0.0003 -0.0062 -0.0030 0.1064 0.2111 -3.9846 2.0315
14 Cl :pz -0.0000 -0.0084 -1.0062 -0.0321 -0.0565 -0.0219 0.0772
15 Cl :pz -0.0003 -0.0067 -0.0269 0.2462 0.6994 0.0659 0.3766
16 Cl :pz 0.0001 0.0020 0.0114 0.0029 0.0484 0.1285 -0.2018
17 Cl :pz 0.0001 0.0032 0.0128 -0.0740 -0.0872 1.1896 -2.1616
18 Cl :dxx -0.0001 0.0005 -0.0008 0.0081 0.0172 0.0438 0.0475
19 Cl :dyy -0.0001 0.0005 -0.0008 0.0081 0.0172 0.0438 0.0475
20 Cl :dzz -0.0001 0.0011 -0.0008 -0.0224 -0.0322 0.0291 -0.0737
21 Cl :dxx -0.0000 0.0022 -0.0001 -0.0028 0.0057 0.3056 -0.0057
22 Cl :dyy -0.0000 0.0022 -0.0001 -0.0028 0.0057 0.3056 -0.0057
23 Cl :dzz 0.0000 0.0023 -0.0000 -0.0243 -0.0321 0.1614 0.0659
24 Cl :fxxz 0.0000 0.0005 0.0024 -0.0043 -0.0020 0.0271 -0.0530
25 Cl :fyyz 0.0000 0.0005 0.0024 -0.0043 -0.0020 0.0271 -0.0530
26 Cl :fzzz 0.0000 0.0003 0.0021 0.0009 0.0062 0.0375 -0.0610
Orbital 8 9 10 11 12 13 14
1 H :s -0.0220 -0.0000 0.4110 -1.1482 0.8435 3.4675 2.6493
2 H :s -1.4015 -0.0000 2.0362 4.9771 2.5796 -4.8641 -0.3039
3 H :s -1.7504 -0.0000 3.6672 0.3156 -1.9562 -1.4672 1.2204
4 H :pz 0.0156 0.0000 0.0576 0.0031 0.0239 -0.1561 -0.0733
5 H :pz -0.2763 -0.0000 1.2526 -0.5961 0.8403 -1.5155 1.2992
6 H :dxx 0.0177 0.0035 0.0291 -0.0709 0.0495 0.2774 0.1546
7 H :dyy 0.0177 -0.0035 0.0291 -0.0709 0.0495 0.2774 0.1546
8 H :dzz 0.0237 -0.0000 0.0636 -0.1980 0.0860 0.1238 0.1761
9 Cl :s -0.0115 0.0000 -0.0092 -0.0304 0.0612 0.0699 -0.1092
10 Cl :s 0.0180 0.0000 -0.1212 -0.2331 0.7672 0.4354 -0.8949
11 Cl :s -0.1192 0.0000 0.0506 -0.5926 2.6972 0.7887 -2.4353
12 Cl :s -1.3927 -0.0000 1.1386 0.3536 -3.4132 0.5330 1.0870
13 Cl :s 8.0237 -0.0000 -9.9294 -2.2701 8.9752 0.2048 -5.9020
14 Cl :pz -0.9442 -0.0000 -0.1266 0.8452 0.4609 1.8748 -2.2422
15 Cl :pz -3.6569 -0.0000 -0.9132 3.1149 1.9941 6.0027 -6.8592
16 Cl :pz 1.2688 0.0000 0.4641 -1.2204 -0.2146 -3.2322 3.8735
17 Cl :pz 0.9659 0.0000 2.9628 0.1688 -1.0697 -2.9754 4.1501
18 Cl :dxx -0.1973 -0.0822 0.2091 0.0915 -0.5844 -0.0162 0.0593
19 Cl :dyy -0.1973 0.0822 0.2091 0.0915 -0.5844 -0.0162 0.0593
20 Cl :dzz -0.2747 -0.0000 0.0766 -0.0103 -0.5057 0.3430 0.3989
21 Cl :dxx -1.0301 -0.4476 1.1747 0.4671 -2.3355 0.3436 1.2396
22 Cl :dyy -1.0301 0.4476 1.1747 0.4671 -2.3355 0.3436 1.2396
23 Cl :dzz -1.0078 0.0000 0.3826 -0.7994 -2.9876 -0.3330 0.4820
24 Cl :fxxz 0.1165 0.0079 0.0977 -0.0988 0.0840 -0.3242 0.5810
25 Cl :fyyz 0.1165 -0.0079 0.0977 -0.0988 0.0840 -0.3242 0.5810
26 Cl :fzzz 0.1099 0.0000 0.1410 -0.0298 0.0857 -0.4494 0.4890
Orbital 15
6 H :dxx -0.0427
7 H :dyy 0.0427
18 Cl :dxx -0.6063
19 Cl :dyy 0.6063
21 Cl :dxx 0.4407
22 Cl :dyy -0.4407
24 Cl :fxxz 0.0416
25 Cl :fyyz -0.0416
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0002 -0.0152 -0.0120 0.0162 -0.0209 0.0072 -0.1788
2 H :px 0.0000 -0.0313 -0.1390 -0.4423 2.5457 -0.2300 0.0393
3 H :dxz 0.0002 -0.0053 -0.0319 -0.0156 0.2123 0.0422 0.0143
4 Cl :px 1.0060 0.0148 -1.2292 0.3131 -0.7719 3.9778 -0.2191
5 Cl :px 0.0212 -0.9295 -4.8412 1.1871 -2.8093 12.6058 -0.6717
6 Cl :px -0.0083 -0.0162 1.7390 -0.4161 0.8726 -6.1269 0.3414
7 Cl :px -0.0099 -0.0321 3.3350 -0.4769 0.5699 -5.5071 0.2786
8 Cl :dxz -0.0008 0.0115 0.0093 0.1735 0.1585 0.0600 1.1370
9 Cl :dxz 0.0004 0.0090 -0.0232 0.5989 1.6574 -0.1899 -0.8728
10 Cl :fxxx -0.0017 -0.0008 0.1942 -0.0400 0.0588 -0.7109 0.0773
11 Cl :fxyy -0.0017 -0.0008 0.1942 -0.0400 0.0588 -0.7109 0.0773
12 Cl :fxzz -0.0015 -0.0043 0.2109 -0.0316 -0.0902 -0.7745 -0.0787
Orbital 8 9 10 11 12
1 H :px -0.0000 -0.0601 -0.8410 -0.5755 -1.4629
2 H :px -0.0000 -1.9595 1.1906 0.5088 -1.5510
3 H :dxz 0.0000 -0.3700 0.9179 0.1614 -1.8054
4 Cl :px 0.0000 0.9879 0.8552 -2.9742 0.2958
5 Cl :px 0.0000 3.2301 3.6861 -12.1464 1.4464
6 Cl :px -0.0000 -1.2594 -1.3516 3.7440 0.3731
7 Cl :px -0.0000 -0.9426 -1.6939 4.8090 -0.3628
8 Cl :dxz 0.0000 0.2132 0.1637 -0.1356 -1.3468
9 Cl :dxz -0.0000 -1.4326 0.3893 0.1831 -0.9339
10 Cl :fxxx -0.2041 -0.2780 -0.4240 0.9977 -0.1152
11 Cl :fxyy 0.6124 -0.2780 -0.4240 0.9977 -0.1152
12 Cl :fxzz -0.0000 0.8086 -0.2925 1.1142 0.8559
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0002 -0.0152 -0.0120 0.0162 -0.0209 0.0072 -0.1788
2 H :py 0.0000 -0.0313 -0.1390 -0.4423 2.5457 -0.2300 0.0393
3 H :dyz 0.0002 -0.0053 -0.0319 -0.0156 0.2123 0.0422 0.0143
4 Cl :py 1.0060 0.0148 -1.2292 0.3131 -0.7719 3.9778 -0.2191
5 Cl :py 0.0212 -0.9295 -4.8412 1.1871 -2.8093 12.6058 -0.6717
6 Cl :py -0.0083 -0.0162 1.7390 -0.4161 0.8726 -6.1269 0.3414
7 Cl :py -0.0099 -0.0321 3.3350 -0.4769 0.5699 -5.5071 0.2786
8 Cl :dyz -0.0008 0.0115 0.0093 0.1735 0.1585 0.0600 1.1370
9 Cl :dyz 0.0004 0.0090 -0.0232 0.5989 1.6574 -0.1899 -0.8728
10 Cl :fxxy -0.0017 -0.0008 0.1942 -0.0400 0.0588 -0.7109 0.0773
11 Cl :fyyy -0.0017 -0.0008 0.1942 -0.0400 0.0588 -0.7109 0.0773
12 Cl :fyzz -0.0015 -0.0043 0.2109 -0.0316 -0.0902 -0.7745 -0.0787
Orbital 8 9 10 11 12
1 H :py 0.0000 -0.0601 -0.8410 -0.5755 -1.4629
2 H :py -0.0000 -1.9595 1.1906 0.5088 -1.5510
3 H :dyz 0.0000 -0.3700 0.9179 0.1614 -1.8054
4 Cl :py 0.0000 0.9879 0.8552 -2.9742 0.2958
5 Cl :py 0.0000 3.2301 3.6861 -12.1464 1.4464
6 Cl :py -0.0000 -1.2594 -1.3516 3.7440 0.3731
7 Cl :py -0.0000 -0.9426 -1.6939 4.8090 -0.3628
8 Cl :dyz 0.0000 0.2132 0.1637 -0.1356 -1.3468
9 Cl :dyz -0.0000 -1.4326 0.3893 0.1831 -0.9339
10 Cl :fxxy 0.6124 -0.2780 -0.4240 0.9977 -0.1152
11 Cl :fyyy -0.2041 -0.2780 -0.4240 0.9977 -0.1152
12 Cl :fyzz -0.0000 0.8086 -0.2925 1.1142 0.8559
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy -0.0069 -0.0855 -0.1162 1.2422
2 Cl :dxy 0.1644 -1.2126 0.1800 -0.2192
3 Cl :dxy 0.8952 0.8814 -0.0780 -0.2334
4 Cl :fxyz -0.0159 0.0831 0.9277 0.7322
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 09:07:46 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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster MP2 energy : -460.0780776056638501
Iter. 1: Coupled cluster CC2 energy : -460.0780649074991402
Iter. 2: Coupled cluster CC2 energy : -460.0788246627947160
Iter. 3: Coupled cluster CC2 energy : -460.0788463875578600
Iter. 4: Coupled cluster CC2 energy : -460.0788241286190896
Iter. 5: Coupled cluster CC2 energy : -460.0788260398099396
Iter. 6: Coupled cluster CC2 energy : -460.0788262642350901
Iter. 7: Coupled cluster CC2 energy : -460.0788262112832285
Iter. 8: Coupled cluster CC2 energy : -460.0788262065292429
CC2 energy converged to within 0.10D-07 is -460.078826206529
Final 2-norm of the CC vector function: 4.35262559D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.8315127071
Total MP2 energy: -460.0780776057
Total CC2 energy: -460.0788262065
+--------------------------------------------+
! 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: 22660
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.116
Start vector guessed from diagonal
... selected element no.136
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5780490644 15.7295151823
2 0.6172557474 16.7963832981
3 0.6608596000 17.9829044842
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.500777142175536
@@ 1 2 -459.461570459136283
@@ 1 3 -459.417966606536652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2344 %
Double Excitation Contribution : 3.7656 %
||T1||/||T2|| : 5.0553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.968339 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.065541 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.039725 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.059612 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.043779 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.039725 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.059612 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.043779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.196198
Printed all double excitations greater than 0.038810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9864 %
Double Excitation Contribution : 2.0136 %
||T1||/||T2|| : 6.9758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | -0.696513 |
| 3 3 | 1 2 | 136 | | 0.696513 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.042117 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.042117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197976
Printed all double excitations greater than 0.028381
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2541 %
Double Excitation Contribution : 2.7459 %
||T1||/||T2|| : 5.9513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | 0.719800 |
| 2 2 | 1 2 | 116 | | -0.389667 |
| 2 2 | 2 2 | 117 | | -0.253167 |
| 3 3 | 1 2 | 136 | | -0.389667 |
| 3 3 | 2 2 | 137 | | -0.253167 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | -0.034759 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | -0.036807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197235
Printed all double excitations greater than 0.033142
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.116
Start vector guessed from diagonal
... selected element no.136
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5542098065 15.0808159787
2 0.5788829107 15.7522052963
3 0.5911246539 16.0853200741
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.524616399987167
@@ 1 2 -459.499943295805394
@@ 1 3 -459.487701552598480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2801 %
Double Excitation Contribution (+/-): 0.2110 % / 0.5089 %
||T1||/||T2|| : 11.7434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.710183 |
| 1 1 | 2 5 | 86 | | -0.258892 |
| 2 2 | 1 2 | 116 | | -0.418618 |
| 3 3 | 1 2 | 136 | | -0.418618 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.018901 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.020790 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.020790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.199279
Printed all double excitations greater than 0.016969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1370 %
Double Excitation Contribution (+/-): 0.2574 % / 0.6056 %
||T1||/||T2|| : 10.7180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.637565 |
| 2 2 | 1 2 | 116 | | 0.513517 |
| 3 3 | 1 2 | 136 | | 0.513517 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.019698 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.019698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.199135
Printed all double excitations greater than 0.018580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4907 %
Double Excitation Contribution (+/-): 0.1433 % / 0.3660 %
||T1||/||T2|| : 13.9768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | 0.374816 |
| 1 1 | 3 5 | 87 | | 0.286335 |
| 2 2 | 1 2 | 116 | | -0.212713 |
| 2 2 | 2 2 | 117 | | 0.566892 |
| 3 3 | 1 2 | 136 | | -0.212713 |
| 3 3 | 2 2 | 137 | | 0.566892 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | 0.004518 |
| 1 1 1 1 | 3 2 5 4 | 87 65 | (-) 3806 | 0.003066 |
| 1 1 1 1 | 5 2 5 4 | 89 65 | (-) 3981 | 0.004075 |
| 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.002963 |
| 1 1 1 1 | 5 3 5 4 | 89 66 | (-) 3982 | 0.003129 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.004897 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.007168 |
| 1 1 1 1 | 5 2 5 5 | 89 86 | (-) 4002 | -0.002997 |
| 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | -0.004711 |
| 1 1 1 1 | 8 3 5 5 | 92 87 | (-) 4273 | -0.002941 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | 0.006514 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.010124 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | 0.004605 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | 0.005707 |
| 2 1 2 1 | 2 4 2 4 | 117 67 | (+) 6853 | -0.004386 |
| 2 1 2 1 | 2 5 2 4 | 117 68 | (-) 6854 | 0.005885 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.005478 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.004425 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | 0.008764 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | -0.007189 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | 0.005476 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | -0.005188 |
| 2 1 2 1 | 7 2 2 5 | 122 86 | (+) 7467 | 0.002858 |
| 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | -0.003145 |
| 2 1 2 1 | 1 3 2 5 | 116 87 | (+) 6757 | 0.002893 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (+) 6990 | 0.004132 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.004739 |
| 2 1 2 1 | 4 3 2 5 | 119 87 | (-) 7108 | 0.003893 |
| 2 1 2 1 | 7 3 2 5 | 122 87 | (-) 7468 | -0.003159 |
| 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | -0.002993 |
| 2 1 2 1 | 3 5 2 5 | 118 89 | (+) 6992 | 0.003876 |
| 2 1 2 1 | 3 5 2 5 | 118 89 | (-) 6992 | -0.004176 |
| 2 1 2 1 | 1 6 2 5 | 116 90 | (+) 6760 | -0.003557 |
| 2 1 2 1 | 2 6 2 5 | 117 90 | (+) 6876 | 0.004696 |
| 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | 0.005294 |
| 2 1 2 1 | 2 8 2 5 | 117 92 | (-) 6878 | 0.003482 |
| 2 1 2 1 | 2 12 2 5 | 117 96 | (+) 6882 | -0.003637 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | 0.006514 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.010124 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | 0.004605 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | 0.005707 |
| 3 1 3 1 | 2 4 2 4 | 137 67 | (+) 9383 | 0.004386 |
| 3 1 3 1 | 2 5 2 4 | 137 68 | (-) 9384 | 0.005885 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.005478 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.004425 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | 0.008764 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | -0.007189 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | 0.005476 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | -0.005188 |
| 3 1 3 1 | 7 2 2 5 | 142 86 | (+) 10097 | 0.002858 |
| 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | -0.003145 |
| 3 1 3 1 | 1 3 2 5 | 136 87 | (+) 9267 | 0.002893 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (+) 9540 | 0.004132 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.004739 |
| 3 1 3 1 | 4 3 2 5 | 139 87 | (-) 9678 | 0.003893 |
| 3 1 3 1 | 7 3 2 5 | 142 87 | (-) 10098 | -0.003159 |
| 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | 0.002993 |
| 3 1 3 1 | 3 5 2 5 | 138 89 | (+) 9542 | 0.003876 |
| 3 1 3 1 | 3 5 2 5 | 138 89 | (-) 9542 | -0.004176 |
| 3 1 3 1 | 1 6 2 5 | 136 90 | (+) 9270 | -0.003557 |
| 3 1 3 1 | 2 6 2 5 | 137 90 | (+) 9406 | 0.004696 |
| 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | 0.005294 |
| 3 1 3 1 | 2 8 2 5 | 137 92 | (-) 9408 | 0.003482 |
| 3 1 3 1 | 2 12 2 5 | 137 96 | (+) 9412 | -0.003637 |
| 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | -0.007462 |
| 2 2 2 2 | 4 1 2 2 | 119 116 | (-) 7137 | -0.003320 |
| 2 2 2 2 | 3 2 2 2 | 118 117 | (-) 7020 | -0.002883 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.008864 |
| 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | -0.005307 |
| 3 2 3 2 | 4 1 2 2 | 139 116 | (-) 9707 | -0.002857 |
| 3 2 3 2 | 5 1 2 2 | 140 116 | (+) 9846 | -0.003507 |
| 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | 0.005307 |
| 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | 0.006664 |
| 3 2 3 2 | 3 2 2 2 | 138 117 | (-) 9570 | -0.003115 |
| 3 2 3 2 | 7 2 2 2 | 142 117 | (+) 10128 | 0.003680 |
| 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | 0.006664 |
| 3 2 3 2 | 2 3 2 2 | 137 118 | (-) 9434 | 0.003115 |
| 3 2 3 2 | 1 4 2 2 | 136 119 | (-) 9299 | 0.002857 |
| 3 2 3 2 | 1 5 2 2 | 136 120 | (+) 9300 | -0.003507 |
| 3 2 3 2 | 2 7 2 2 | 137 122 | (+) 9438 | 0.003680 |
| 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | -0.007462 |
| 3 3 3 3 | 4 1 2 2 | 139 136 | (-) 9727 | -0.003320 |
| 3 3 3 3 | 3 2 2 2 | 138 137 | (-) 9590 | -0.002883 |
| 2 2 1 1 | 2 1 4 4 | 32 31 | (-) 11112 | -0.004145 |
| 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | 0.004312 |
| 2 2 1 1 | 5 2 5 4 | 45 32 | (-) 11607 | 0.002939 |
| 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | -0.003846 |
| 1 2 2 1 | 2 1 2 4 | 73 31 | (-) 13244 | 0.002976 |
| 1 2 2 1 | 4 1 2 4 | 75 31 | (-) 13391 | -0.003179 |
| 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | -0.006575 |
| 1 2 2 1 | 3 2 2 4 | 74 32 | (-) 13318 | -0.003271 |
| 1 2 2 1 | 4 2 2 4 | 75 32 | (-) 13392 | 0.010522 |
| 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | 0.005207 |
| 1 2 2 1 | 4 2 2 5 | 75 42 | (-) 13402 | -0.005599 |
| 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | 0.002911 |
| 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | 0.003873 |
| 1 2 2 1 | 11 2 2 5 | 82 42 | (-) 13948 | 0.006165 |
| 4 2 3 1 | 1 1 2 4 | 97 31 | (-) 15272 | 0.003179 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | -0.004386 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | -0.010522 |
| 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | 0.005599 |
| 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | 0.006165 |
| 4 2 3 1 | 1 3 2 5 | 97 43 | (+) 15284 | -0.002993 |
| 1 1 2 2 | 4 2 2 2 | 75 73 | (-) 13433 | -0.003680 |
| 1 1 2 2 | 11 4 2 2 | 82 75 | (-) 13981 | 0.002962 |
| 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | 0.003680 |
| 4 1 3 2 | 1 4 2 2 | 97 75 | (+) 15316 | -0.002926 |
| 4 1 3 2 | 3 4 2 2 | 99 75 | (+) 15511 | -0.008305 |
| 4 1 3 2 | 1 11 2 2 | 97 82 | (+) 15323 | 0.008305 |
| 4 4 3 3 | 3 1 2 2 | 99 97 | (-) 15533 | -0.002962 |
| 3 3 1 1 | 2 1 4 4 | 32 31 | (-) 16162 | -0.004145 |
| 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | 0.004312 |
| 3 3 1 1 | 5 2 5 4 | 45 32 | (-) 16657 | 0.002939 |
| 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | -0.003846 |
| 4 3 2 1 | 1 1 2 4 | 55 31 | (-) 17151 | 0.003179 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | -0.004386 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | -0.010522 |
| 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | 0.005599 |
| 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | 0.006165 |
| 4 3 2 1 | 1 3 2 5 | 55 43 | (+) 17163 | -0.002993 |
| 1 3 3 1 | 2 1 2 4 | 81 31 | (-) 18906 | 0.002976 |
| 1 3 3 1 | 4 1 2 4 | 83 31 | (-) 19069 | 0.003179 |
| 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | -0.006575 |
| 1 3 3 1 | 3 2 2 4 | 82 32 | (-) 18988 | -0.003271 |
| 1 3 3 1 | 4 2 2 4 | 83 32 | (-) 19070 | -0.010522 |
| 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | 0.005207 |
| 1 3 3 1 | 4 2 2 5 | 83 42 | (-) 19080 | 0.005599 |
| 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | 0.002911 |
| 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | 0.003873 |
| 1 3 3 1 | 11 2 2 5 | 90 42 | (-) 19682 | -0.006165 |
| 4 4 2 2 | 3 1 2 2 | 57 55 | (-) 17286 | -0.002962 |
| 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | -0.003680 |
| 1 1 3 3 | 4 2 2 2 | 83 81 | (-) 19119 | 0.003680 |
| 1 1 3 3 | 11 4 2 2 | 90 83 | (-) 19723 | 0.002962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.199490
Printed all double excitations greater than 0.002855
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 74
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3913354022 10.6487779849
2 0.4907752851 13.3546748437
3 0.5930992856 16.1390525347
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.687490804305241
@@ 2 2 -459.588050921427453
@@ 2 3 -459.485726920944785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2089 %
Double Excitation Contribution : 2.7911 %
||T1||/||T2|| : 5.9015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.976657 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.073226 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.057023 |
| 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | -0.038511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197189
Printed all double excitations greater than 0.033413
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7761 %
Double Excitation Contribution : 2.2239 %
||T1||/||T2|| : 6.6307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.926409 |
| 1 2 | 3 2 | 74 | | 0.267508 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.032633 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.044943 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.032843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.197764
Printed all double excitations greater than 0.029826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2825 %
Double Excitation Contribution : 2.7175 %
||T1||/||T2|| : 5.9831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.289291 |
| 1 2 | 3 2 | 74 | | 0.930927 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.062843 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.042102 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.034014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197264
Printed all double excitations greater than 0.032970
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 74
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3803317642 10.3493537620
2 0.4470535260 12.1649452589
3 0.5767300036 15.6936217144
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.698494442361948
@@ 2 2 -459.631772680510551
@@ 2 3 -459.502096202891892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1453 %
Double Excitation Contribution (+/-): 0.2365 % / 0.6182 %
||T1||/||T2|| : 10.7705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.976527 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.031284 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.022808 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.027975 |
| 1 1 2 1 | 11 20 2 5 | 82 104 | (-) 10382 | 0.018721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199143
Printed all double excitations greater than 0.018490
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4744 %
Double Excitation Contribution (+/-): 0.1229 % / 0.4027 %
||T1||/||T2|| : 13.7577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.890380 |
| 1 2 | 3 2 | 74 | | 0.370384 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.017794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.199474
Printed all double excitations greater than 0.014499
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2356 %
Double Excitation Contribution (+/-): 0.1957 % / 0.5688 %
||T1||/||T2|| : 11.3936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.386302 |
| 1 2 | 3 2 | 74 | | 0.902988 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.020879 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.020605 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.017774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.017487
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3913354022 10.6487779849
2 0.4907752851 13.3546748437
3 0.5930992856 16.1390525347
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.687490804305298
@@ 3 2 -459.588050921427453
@@ 3 3 -459.485726920944785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2089 %
Double Excitation Contribution : 2.7911 %
||T1||/||T2|| : 5.9015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.976657 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | -0.038511 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.057023 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.073226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197189
Printed all double excitations greater than 0.033413
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7761 %
Double Excitation Contribution : 2.2239 %
||T1||/||T2|| : 6.6307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.926409 |
| 1 3 | 3 2 | 82 | | 0.267508 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.032843 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.044943 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.032633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.197764
Printed all double excitations greater than 0.029826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2825 %
Double Excitation Contribution : 2.7175 %
||T1||/||T2|| : 5.9831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.289291 |
| 1 3 | 3 2 | 82 | | 0.930927 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.034014 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.042102 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.062843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197264
Printed all double excitations greater than 0.032970
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3803317642 10.3493537620
2 0.4470535260 12.1649452589
3 0.5767300036 15.6936217144
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.698494442361948
@@ 3 2 -459.631772680510551
@@ 3 3 -459.502096202891892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1453 %
Double Excitation Contribution (+/-): 0.2365 % / 0.6182 %
||T1||/||T2|| : 10.7705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.976527 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 5 2 | 42 116 | (-) 11542 | 0.018721 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.027975 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.031284 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.022808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199143
Printed all double excitations greater than 0.018490
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4744 %
Double Excitation Contribution (+/-): 0.1229 % / 0.4027 %
||T1||/||T2|| : 13.7577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.890380 |
| 1 3 | 3 2 | 82 | | 0.370384 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.017794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.199474
Printed all double excitations greater than 0.014499
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2356 %
Double Excitation Contribution (+/-): 0.1957 % / 0.5688 %
||T1||/||T2|| : 11.3936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.386302 |
| 1 3 | 3 2 | 82 | | 0.902988 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.017774 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.020605 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.020879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.017487
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18760
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6172558826 16.7963869768
2 0.6200462115 16.8723156882
3 0.6683665471 18.1871789049
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.461570323948990
@@ 4 2 -459.458779995059103
@@ 4 3 -459.410459659479102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5658 %
Double Excitation Contribution : 2.4342 %
||T1||/||T2|| : 6.3310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.695023 |
| 3 2 | 1 2 | 31 | | 0.695012 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.044738 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.039311 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.044738 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.039311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.197551
Printed all double excitations greater than 0.031204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6924 %
Double Excitation Contribution : 2.3076 %
||T1||/||T2|| : 6.5065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.692651 |
| 3 2 | 1 2 | 31 | | -0.692650 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.036614 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.036615 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.036615 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.036615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197679
Printed all double excitations greater than 0.030382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9401 %
Double Excitation Contribution : 2.0599 %
||T1||/||T2|| : 6.8953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | -0.693922 |
| 3 2 | 2 2 | 32 | | 0.693926 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.008820 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.008820 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.010495 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.010496 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.011627 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | -0.006726 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | 0.027193 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.010422 |
| 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.006995 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.027193 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.006995 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | 0.010993 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.009816 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | -0.018978 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | 0.015521 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | 0.018978 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.015521 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.027194 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | -0.018977 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.006995 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.015521 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.011626 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | -0.010993 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | 0.006726 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.009814 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | 0.027193 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | -0.018978 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.010422 |
| 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.006995 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | 0.015521 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | -0.009237 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.012971 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | 5499 | -0.007281 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | 5697 | 0.007281 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | -0.009235 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | 0.009235 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | -0.009236 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | 0.012971 |
| 1 1 3 2 | 3 12 2 2 | 82 83 | 8282 | -0.007281 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | 0.012971 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.012971 |
| 1 1 3 2 | 17 19 1 2 | 75 90 | 8975 | 0.007281 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.015007 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | 0.015007 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.010123 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | 0.006163 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | -0.012346 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.013125 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | -0.008689 |
| 4 1 1 1 | 1 1 3 5 | 9 85 | 15049 | -0.006406 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.010566 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | -0.011571 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.008954 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.006090 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.010652 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | -0.011572 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.007344 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | 0.008954 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.019232 |
| 3 1 2 1 | 6 21 2 4 | 36 84 | 15016 | -0.006013 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.009478 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | -0.006992 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | 0.012346 |
| 3 1 2 1 | 6 5 1 5 | 26 89 | 15306 | 0.006119 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | 0.007106 |
| 3 1 2 1 | 9 5 1 5 | 29 89 | 15309 | 0.005763 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.015008 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | 0.011572 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.008954 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.006090 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.007921 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.014589 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.011419 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.012346 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.007064 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.009764 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.009830 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | 0.011149 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | -0.012346 |
| 2 1 3 1 | 7 5 2 5 | 57 89 | 15337 | 0.006861 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.006087 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.010652 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.007920 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | 0.015007 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.010123 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.006088 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.011571 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.007344 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | 0.008954 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | -0.006163 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | 0.012346 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.009764 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.009830 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | -0.011149 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | -0.012346 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.010566 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.014588 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.011419 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.012346 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.007064 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.019231 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.009478 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | 0.006991 |
| 3 3 2 3 | 7 3 2 2 | 37 138 | 18257 | -0.006861 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.013125 |
| 2 3 3 3 | 6 7 2 1 | 56 132 | 17916 | 0.006013 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | 0.008689 |
| 2 3 3 3 | 9 8 1 1 | 49 133 | 17969 | 0.006406 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | 0.012346 |
| 2 3 3 3 | 6 2 1 2 | 46 137 | 18206 | -0.006119 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | -0.007106 |
| 2 3 3 3 | 9 2 1 2 | 49 137 | 18209 | -0.005763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.197929
Printed all double excitations greater than 0.005741
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5978657759 16.2687553328
2 0.6218462984 16.9212985466
3 0.6356961848 17.2981731243
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.480960430672212
@@ 4 2 -459.456979908080825
@@ 4 3 -459.443130021770060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3729 %
Double Excitation Contribution (+/-): 0.1558 % / 0.4714 %
||T1||/||T2|| : 12.5880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.694073 |
| 3 2 | 1 2 | 31 | | 0.694071 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.016739 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.016739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199372
Printed all double excitations greater than 0.015838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2728 %
Double Excitation Contribution (+/-): 0.1582 % / 0.5690 %
||T1||/||T2|| : 11.6836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.699495 |
| 3 2 | 1 2 | 31 | | -0.699491 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.021288 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.021287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199271
Printed all double excitations greater than 0.017056
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5335 %
Double Excitation Contribution (+/-): 0.1055 % / 0.3610 %
||T1||/||T2|| : 14.6064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.691830 |
| 3 2 | 2 2 | 32 | | 0.691850 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | 0.004422 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | -0.004423 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005221 |
| 3 2 1 1 | 5 2 5 4 | 45 32 | (-) 3145 | -0.002775 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005221 |
| 3 2 1 1 | 2 5 4 5 | 32 45 | (-) 4432 | 0.002775 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.005292 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | -0.006604 |
| 1 2 3 1 | 21 2 1 4 | 79 32 | (-) 3179 | -0.002892 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | -0.004533 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.012497 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | -0.003330 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.003329 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | 0.004564 |
| 1 2 3 1 | 19 2 1 5 | 77 42 | (-) 4177 | -0.002948 |
| 1 2 3 1 | 21 2 1 5 | 79 42 | (-) 4179 | -0.004495 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | (-) 4182 | 0.003444 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | 0.003780 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | -0.007907 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | -0.006950 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | -0.004533 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.012497 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | 0.003780 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | 0.007907 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | 0.003330 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | 0.006950 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.005292 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.003330 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | -0.006603 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | 0.004564 |
| 3 1 1 2 | 2 14 5 2 | 42 85 | (-) 8442 | 0.002947 |
| 3 1 1 2 | 2 16 4 2 | 32 87 | (-) 8632 | 0.002892 |
| 3 1 1 2 | 2 16 5 2 | 42 87 | (-) 8642 | 0.004495 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | (-) 8942 | 0.003444 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | (-) 5474 | -0.002798 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | (-) 5479 | 0.003196 |
| 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | -0.004778 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003490 |
| 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | 0.004654 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003490 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | -0.004907 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | (-) 8197 | 0.002799 |
| 1 1 3 2 | 15 12 1 2 | 73 83 | (+) 8273 | -0.003579 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | -0.005759 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | -0.004906 |
| 1 1 3 2 | 19 12 1 2 | 77 83 | (-) 8277 | 0.002883 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | 0.006315 |
| 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | -0.003615 |
| 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | 0.004653 |
| 1 1 3 2 | 17 14 1 2 | 75 85 | (-) 8475 | 0.002883 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | (+) 8675 | -0.006089 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | 0.006315 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | (-) 8697 | -0.003195 |
| 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | 0.004235 |
| 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | 0.003086 |
| 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | 0.003614 |
| 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | 0.003215 |
| 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | -0.004778 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | -0.005744 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | -0.007383 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.004952 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | (-) 14631 | -0.002889 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.005418 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.006105 |
| 4 1 1 1 | 1 15 5 4 | 17 78 | (+) 14637 | -0.002844 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.005974 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | (-) 15046 | 0.003569 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004136 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.003313 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | 0.003339 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.003158 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005563 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.003303 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | 0.005671 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | -0.003686 |
| 3 1 2 1 | 7 14 1 4 | 27 77 | (+) 14587 | 0.003081 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | (+) 14590 | -0.003100 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | -0.004426 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.007755 |
| 3 1 2 1 | 6 21 2 4 | 36 84 | (-) 15016 | 0.002842 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.004737 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | 0.003478 |
| 3 1 2 1 | 6 5 1 5 | 26 89 | (-) 15306 | -0.002958 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | -0.003496 |
| 3 1 2 1 | 9 5 1 5 | 29 89 | (-) 15309 | -0.002797 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.003101 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | -0.004722 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | 0.004612 |
| 2 1 3 1 | 10 12 1 4 | 50 75 | (+) 14490 | 0.002933 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.003836 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | -0.008237 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | -0.003821 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.004151 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.003921 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.004671 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | 0.003585 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | -0.004664 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | (+) 14729 | 0.003431 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | -0.005357 |
| 2 1 3 1 | 7 5 2 5 | 57 89 | (-) 15337 | -0.003105 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.003314 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | 0.003339 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.003836 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | 0.005744 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | 0.007382 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.004951 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.003102 |
| 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | 0.004612 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.003157 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005563 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | -0.003303 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.005670 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | -0.003686 |
| 2 2 3 2 | 7 10 1 2 | 47 125 | (+) 17487 | 0.003081 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | (+) 17490 | 0.003099 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | 0.004425 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | 0.004722 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (-) 17511 | -0.002888 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.006104 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.003920 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.004671 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | 0.003584 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | -0.004663 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | (+) 17629 | 0.003431 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | -0.005356 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (+) 18237 | 0.002844 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004136 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | -0.008236 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | -0.003820 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.004150 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.005418 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.007755 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (+) 17946 | -0.002933 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.004737 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | 0.003478 |
| 3 3 2 3 | 7 3 2 2 | 37 138 | (-) 18257 | -0.003105 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.005973 |
| 2 3 3 3 | 6 7 2 1 | 56 132 | (-) 17916 | 0.002842 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | (-) 17966 | 0.003569 |
| 2 3 3 3 | 6 2 1 2 | 46 137 | (-) 18206 | -0.002958 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | -0.003496 |
| 2 3 3 3 | 9 2 1 2 | 49 137 | (-) 18209 | -0.002797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199533
Printed all double excitations greater than 0.002732
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster RSTAR energy : -460.0788262065292429
Iter. 1: Coupled cluster CCSD energy : -460.0922527922757013
Iter. 2: Coupled cluster CCSD energy : -460.0961528584064126
Iter. 3: Coupled cluster CCSD energy : -460.0960673121535933
Iter. 4: Coupled cluster CCSD energy : -460.0960621981275267
Iter. 5: Coupled cluster CCSD energy : -460.0960638922099406
Iter. 6: Coupled cluster CCSD energy : -460.0960638179782904
Iter. 7: Coupled cluster CCSD energy : -460.0960640583597296
Iter. 8: Coupled cluster CCSD energy : -460.0960640441896885
Iter. 9: Coupled cluster CCSD energy : -460.0960640414664340
CCSD energy converged to within 0.10D-07 is -460.096064041466
Final 2-norm of the CC vector function: 2.80600662D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.8315127071
Total RSTAR energy: -460.0788262065
Total CCSD energy: -460.0960640415
+--------------------------------------------+
! 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: 22660
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 0.5717986590 15.5594330011
2 0.6123199138 16.6620724333
3 0.6529023963 17.7663779571
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.524265382455440
@@ 1 2 -459.483744127685952
@@ 1 3 -459.443161645174143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5751 %
Double Excitation Contribution : 5.4249 %
||T1||/||T2|| : 4.1754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.959798 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.073788 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.060331 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.055368 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.060331 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.055368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194500
Printed all double excitations greater than 0.046583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9070 %
Double Excitation Contribution : 3.0930 %
||T1||/||T2|| : 5.5975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | -0.692771 |
| 3 3 | 1 2 | 136 | | 0.692771 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.052532 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.052532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196883
Printed all double excitations greater than 0.035174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3675 %
Double Excitation Contribution : 4.6325 %
||T1||/||T2|| : 4.5372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | 0.730334 |
| 2 2 | 1 2 | 116 | | -0.360960 |
| 2 2 | 2 2 | 117 | | -0.257319 |
| 3 3 | 1 2 | 136 | | -0.360960 |
| 3 3 | 2 2 | 137 | | -0.257319 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | -0.046675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.195313
Printed all double excitations greater than 0.043047
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
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 0.5505316001 14.9807268889
2 0.5748309710 15.6419464078
3 0.5873074068 15.9814474953
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.545532441407488
@@ 1 2 -459.521233070462586
@@ 1 3 -459.508756634683266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9365 %
Double Excitation Contribution (+/-): 0.2336 % / 0.8300 %
||T1||/||T2|| : 9.6449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.761999 |
| 1 1 | 2 5 | 86 | | -0.257270 |
| 2 2 | 1 2 | 116 | | -0.368606 |
| 3 3 | 1 2 | 136 | | -0.368606 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.023504 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.023304 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.021963 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.023304 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.021963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.198934
Printed all double excitations greater than 0.020626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9180 %
Double Excitation Contribution (+/-): 0.2632 % / 0.8188 %
||T1||/||T2|| : 9.5615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.571524 |
| 2 2 | 1 2 | 116 | | 0.540644 |
| 3 3 | 1 2 | 136 | | 0.540644 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.023032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.020804
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2481 %
Double Excitation Contribution (+/-): 0.1554 % / 0.5965 %
||T1||/||T2|| : 11.4890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | 0.401390 |
| 1 1 | 3 5 | 87 | | 0.295209 |
| 2 2 | 1 2 | 116 | | -0.234127 |
| 2 2 | 2 2 | 117 | | 0.545298 |
| 3 3 | 1 2 | 136 | | -0.234127 |
| 3 3 | 2 2 | 137 | | 0.545298 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | 0.005756 |
| 1 1 1 1 | 3 2 5 4 | 87 65 | (-) 3806 | 0.004043 |
| 1 1 1 1 | 5 2 5 4 | 89 65 | (-) 3981 | 0.005281 |
| 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.004070 |
| 1 1 1 1 | 9 2 5 4 | 93 65 | (-) 4343 | -0.003631 |
| 1 1 1 1 | 5 3 5 4 | 89 66 | (-) 3982 | 0.003849 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.005372 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.009480 |
| 1 1 1 1 | 5 2 5 5 | 89 86 | (-) 4002 | -0.004063 |
| 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | -0.005649 |
| 1 1 1 1 | 8 3 5 5 | 92 87 | (-) 4273 | -0.003606 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | 0.006102 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.013279 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | 0.004443 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | 0.007686 |
| 2 1 2 1 | 2 4 2 4 | 117 67 | (+) 6853 | -0.003966 |
| 2 1 2 1 | 2 5 2 4 | 117 68 | (-) 6854 | 0.007630 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.006609 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.005334 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | 0.010490 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | -0.010700 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | 0.005832 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | -0.007052 |
| 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | -0.004179 |
| 2 1 2 1 | 1 3 2 5 | 116 87 | (+) 6757 | 0.003661 |
| 2 1 2 1 | 2 3 2 5 | 117 87 | (-) 6873 | -0.005681 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (+) 6990 | 0.004318 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.005869 |
| 2 1 2 1 | 4 3 2 5 | 119 87 | (-) 7108 | 0.004631 |
| 2 1 2 1 | 7 3 2 5 | 122 87 | (-) 7468 | -0.003914 |
| 2 1 2 1 | 6 4 2 5 | 121 88 | (-) 7348 | 0.003509 |
| 2 1 2 1 | 3 5 2 5 | 118 89 | (+) 6992 | 0.004169 |
| 2 1 2 1 | 3 5 2 5 | 118 89 | (-) 6992 | -0.004939 |
| 2 1 2 1 | 1 6 2 5 | 116 90 | (+) 6760 | -0.003780 |
| 2 1 2 1 | 2 6 2 5 | 117 90 | (+) 6876 | 0.005350 |
| 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | 0.005591 |
| 2 1 2 1 | 2 8 2 5 | 117 92 | (-) 6878 | 0.003629 |
| 2 1 2 1 | 2 12 2 5 | 117 96 | (+) 6882 | -0.003897 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | 0.006102 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.013279 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | 0.004443 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | 0.007686 |
| 3 1 3 1 | 2 4 2 4 | 137 67 | (+) 9383 | 0.003966 |
| 3 1 3 1 | 2 5 2 4 | 137 68 | (-) 9384 | 0.007630 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.006609 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.005334 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | 0.010490 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | -0.010700 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | 0.005832 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | -0.007052 |
| 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | -0.004179 |
| 3 1 3 1 | 1 3 2 5 | 136 87 | (+) 9267 | 0.003661 |
| 3 1 3 1 | 2 3 2 5 | 137 87 | (-) 9403 | -0.005681 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (+) 9540 | 0.004318 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.005869 |
| 3 1 3 1 | 4 3 2 5 | 139 87 | (-) 9678 | 0.004631 |
| 3 1 3 1 | 7 3 2 5 | 142 87 | (-) 10098 | -0.003914 |
| 3 1 3 1 | 6 4 2 5 | 141 88 | (-) 9958 | -0.003509 |
| 3 1 3 1 | 3 5 2 5 | 138 89 | (+) 9542 | 0.004169 |
| 3 1 3 1 | 3 5 2 5 | 138 89 | (-) 9542 | -0.004939 |
| 3 1 3 1 | 1 6 2 5 | 136 90 | (+) 9270 | -0.003780 |
| 3 1 3 1 | 2 6 2 5 | 137 90 | (+) 9406 | 0.005350 |
| 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | 0.005591 |
| 3 1 3 1 | 2 8 2 5 | 137 92 | (-) 9408 | 0.003629 |
| 3 1 3 1 | 2 12 2 5 | 137 96 | (+) 9412 | -0.003897 |
| 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | -0.009755 |
| 2 2 2 2 | 4 1 2 2 | 119 116 | (-) 7137 | -0.003674 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.011365 |
| 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | -0.005677 |
| 3 2 3 2 | 5 1 2 2 | 140 116 | (+) 9846 | -0.003475 |
| 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | 0.005677 |
| 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | 0.006721 |
| 3 2 3 2 | 7 2 2 2 | 142 117 | (+) 10128 | 0.003674 |
| 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | 0.006721 |
| 3 2 3 2 | 1 5 2 2 | 136 120 | (+) 9300 | -0.003475 |
| 3 2 3 2 | 2 7 2 2 | 137 122 | (+) 9438 | 0.003674 |
| 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | -0.009755 |
| 3 3 3 3 | 4 1 2 2 | 139 136 | (-) 9727 | -0.003674 |
| 2 2 1 1 | 2 1 4 4 | 32 31 | (-) 11112 | -0.004396 |
| 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | 0.004463 |
| 2 2 1 1 | 5 2 5 4 | 45 32 | (-) 11607 | 0.003535 |
| 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | -0.004669 |
| 1 2 2 1 | 2 1 2 4 | 73 31 | (-) 13244 | 0.004133 |
| 1 2 2 1 | 4 1 2 4 | 75 31 | (-) 13391 | -0.004002 |
| 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | -0.008951 |
| 1 2 2 1 | 3 2 2 4 | 74 32 | (-) 13318 | -0.003927 |
| 1 2 2 1 | 4 2 2 4 | 75 32 | (-) 13392 | 0.012841 |
| 1 2 2 1 | 2 1 2 5 | 73 41 | (-) 13254 | -0.003653 |
| 1 2 2 1 | 4 1 2 5 | 75 41 | (-) 13401 | 0.003481 |
| 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | 0.008372 |
| 1 2 2 1 | 4 2 2 5 | 75 42 | (-) 13402 | -0.007593 |
| 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | 0.004029 |
| 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | 0.004663 |
| 1 2 2 1 | 11 2 2 5 | 82 42 | (-) 13948 | 0.007388 |
| 4 2 3 1 | 1 1 2 4 | 97 31 | (-) 15272 | 0.004002 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | -0.003966 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | -0.012841 |
| 4 2 3 1 | 1 1 2 5 | 97 41 | (-) 15282 | -0.003481 |
| 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | 0.007593 |
| 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | 0.007388 |
| 1 1 2 2 | 4 2 2 2 | 75 73 | (-) 13433 | -0.006718 |
| 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | 0.006718 |
| 4 1 3 2 | 1 4 2 2 | 97 75 | (+) 15316 | -0.004204 |
| 4 1 3 2 | 3 4 2 2 | 99 75 | (+) 15511 | -0.008356 |
| 4 1 3 2 | 1 11 2 2 | 97 82 | (+) 15323 | 0.008356 |
| 3 3 1 1 | 2 1 4 4 | 32 31 | (-) 16162 | -0.004396 |
| 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | 0.004463 |
| 3 3 1 1 | 5 2 5 4 | 45 32 | (-) 16657 | 0.003535 |
| 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | -0.004669 |
| 4 3 2 1 | 1 1 2 4 | 55 31 | (-) 17151 | 0.004002 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | -0.003966 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | -0.012841 |
| 4 3 2 1 | 1 1 2 5 | 55 41 | (-) 17161 | -0.003481 |
| 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | 0.007593 |
| 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | 0.007388 |
| 1 3 3 1 | 2 1 2 4 | 81 31 | (-) 18906 | 0.004133 |
| 1 3 3 1 | 4 1 2 4 | 83 31 | (-) 19069 | 0.004002 |
| 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | -0.008951 |
| 1 3 3 1 | 3 2 2 4 | 82 32 | (-) 18988 | -0.003927 |
| 1 3 3 1 | 4 2 2 4 | 83 32 | (-) 19070 | -0.012841 |
| 1 3 3 1 | 2 1 2 5 | 81 41 | (-) 18916 | -0.003653 |
| 1 3 3 1 | 4 1 2 5 | 83 41 | (-) 19079 | -0.003481 |
| 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | 0.008372 |
| 1 3 3 1 | 4 2 2 5 | 83 42 | (-) 19080 | 0.007593 |
| 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | 0.004029 |
| 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | 0.004663 |
| 1 3 3 1 | 11 2 2 5 | 90 42 | (-) 19682 | -0.007388 |
| 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | -0.006718 |
| 1 1 3 3 | 4 2 2 2 | 83 81 | (-) 19119 | 0.006718 |
| 3 4 2 1 | 6 1 2 5 | 36 17 | (-) 21332 | 0.003509 |
| 2 4 3 1 | 6 1 2 5 | 56 17 | (-) 22242 | 0.003509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199247
Printed all double excitations greater than 0.003468
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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 0.3896773286 10.6036595067
2 0.4863737391 13.2349026831
3 0.5878643314 15.9966021856
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.706386712855817
@@ 2 2 -459.609690302409206
@@ 2 3 -459.508199710044948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4250 %
Double Excitation Contribution : 3.5750 %
||T1||/||T2|| : 5.1934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.972032 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.081690 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.058805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.196392
Printed all double excitations greater than 0.037815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6503 %
Double Excitation Contribution : 3.3497 %
||T1||/||T2|| : 5.3716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.918789 |
| 1 2 | 3 2 | 74 | | 0.269917 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | -0.037284 |
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.040374 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.056005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.196622
Printed all double excitations greater than 0.036604
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9701 %
Double Excitation Contribution : 4.0299 %
||T1||/||T2|| : 4.8800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.291235 |
| 1 2 | 3 2 | 74 | | 0.922534 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.077380 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.046955 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.040882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.195929
Printed all double excitations greater than 0.040149
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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 0.3787875811 10.3073344034
2 0.4440178867 12.0823413121
3 0.5726929181 15.5837670293
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.717276460360097
@@ 2 2 -459.652046154730044
@@ 2 3 -459.523371123345669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9729 %
Double Excitation Contribution (+/-): 0.2224 % / 0.8047 %
||T1||/||T2|| : 9.8166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.974874 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.035137 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.022254 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.029738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198970
Printed all double excitations greater than 0.020269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2630 %
Double Excitation Contribution (+/-): 0.1242 % / 0.6128 %
||T1||/||T2|| : 11.6054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.888367 |
| 1 2 | 3 2 | 74 | | 0.372549 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.022076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.199262
Printed all double excitations greater than 0.017170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9605 %
Double Excitation Contribution (+/-): 0.1932 % / 0.8463 %
||T1||/||T2|| : 9.7571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.387451 |
| 1 2 | 3 2 | 74 | | 0.900764 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.025378 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.024064 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.022684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198958
Printed all double excitations greater than 0.020391
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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 0.3896773286 10.6036595067
2 0.4863737391 13.2349026831
3 0.5878643314 15.9966021856
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.706386712855817
@@ 3 2 -459.609690302409206
@@ 3 3 -459.508199710044948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4250 %
Double Excitation Contribution : 3.5750 %
||T1||/||T2|| : 5.1934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.972032 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.058805 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.081690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.196392
Printed all double excitations greater than 0.037815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6503 %
Double Excitation Contribution : 3.3497 %
||T1||/||T2|| : 5.3716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.918789 |
| 1 3 | 3 2 | 82 | | 0.269917 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.056005 |
| 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | -0.037284 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.040374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.196622
Printed all double excitations greater than 0.036604
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9701 %
Double Excitation Contribution : 4.0299 %
||T1||/||T2|| : 4.8800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.291235 |
| 1 3 | 3 2 | 82 | | 0.922534 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.040882 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.046955 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.077380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.195929
Printed all double excitations greater than 0.040149
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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 0.3787875811 10.3073344034
2 0.4440178867 12.0823413121
3 0.5726929181 15.5837670293
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.717276460360097
@@ 3 2 -459.652046154730044
@@ 3 3 -459.523371123345669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9729 %
Double Excitation Contribution (+/-): 0.2224 % / 0.8047 %
||T1||/||T2|| : 9.8166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.974874 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.029738 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.035137 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.022254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198970
Printed all double excitations greater than 0.020269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2630 %
Double Excitation Contribution (+/-): 0.1242 % / 0.6128 %
||T1||/||T2|| : 11.6054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.888367 |
| 1 3 | 3 2 | 82 | | 0.372549 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.022076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.199262
Printed all double excitations greater than 0.017170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9605 %
Double Excitation Contribution (+/-): 0.1932 % / 0.8463 %
||T1||/||T2|| : 9.7571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.387451 |
| 1 3 | 3 2 | 82 | | 0.900764 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.022684 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.024064 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.025378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198958
Printed all double excitations greater than 0.020391
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18760
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 0.6123198195 16.6620698671
2 0.6148310032 16.7304026536
3 0.6609620042 17.9856910449
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.483744221992879
@@ 4 2 -459.481233038216999
@@ 4 3 -459.435102037251056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2550 %
Double Excitation Contribution : 3.7450 %
||T1||/||T2|| : 5.0697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.690436 |
| 3 2 | 1 2 | 31 | | 0.690436 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.057399 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.047311 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.057399 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.047311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196219
Printed all double excitations greater than 0.038704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4353 %
Double Excitation Contribution : 3.5647 %
||T1||/||T2|| : 5.2012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.687704 |
| 3 2 | 1 2 | 31 | | -0.687704 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.044422 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.044422 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.044422 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.044422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196403
Printed all double excitations greater than 0.037761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5721 %
Double Excitation Contribution : 3.4279 %
||T1||/||T2|| : 5.3078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | -0.688701 |
| 3 2 | 2 2 | 32 | | 0.688701 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009631 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009631 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.009785 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.009785 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.014724 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | -0.008629 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | 0.034043 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.014248 |
| 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.009537 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.034043 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.009537 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | 0.015295 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.012223 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | -0.026038 |
| 1 2 3 1 | 19 2 1 5 | 77 42 | 4177 | 0.007832 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | 0.019187 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | 0.026038 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.019187 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.034043 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | -0.026038 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.009537 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.019187 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.014724 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | -0.015295 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | 0.008629 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.012223 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | 0.034043 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | -0.026038 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.014248 |
| 3 1 1 2 | 2 14 5 2 | 42 85 | 8442 | -0.007832 |
| 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.009537 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | 0.019187 |
| 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | -0.008646 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | -0.014050 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.015714 |
| 1 1 3 2 | 17 10 1 2 | 75 81 | 8075 | -0.008646 |
| 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | 0.008646 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | -0.014050 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | 0.014050 |
| 1 1 3 2 | 15 12 1 2 | 73 83 | 8273 | -0.008646 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | -0.014050 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | 0.015714 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | 0.015714 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.015714 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.022789 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | 0.022789 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.014140 |
| 4 1 1 1 | 4 14 2 4 | 8 77 | 14568 | 0.007544 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | 14633 | 0.007489 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | -0.017867 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.012664 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | -0.008443 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.011885 |
| 3 1 2 1 | 2 13 1 2 | 22 34 | 12002 | -0.007544 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | -0.019811 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.012124 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.016774 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.008637 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | -0.019811 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.010754 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | 0.012124 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.021893 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.010246 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | -0.007431 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | 0.017867 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | 0.007731 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.022789 |
| 2 1 3 1 | 2 13 1 2 | 42 34 | 12022 | 0.007544 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | 0.019811 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.012124 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.012424 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.022731 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.016718 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.017867 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.010515 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.011163 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.010348 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | 0.012691 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | -0.017867 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.016774 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.012424 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | 0.022789 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.014140 |
| 3 2 2 2 | 8 10 1 2 | 28 125 | 17468 | 0.007544 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.008637 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.019811 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.010754 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | 0.012124 |
| 4 3 1 3 | 1 1 4 1 | 13 126 | 17513 | -0.007489 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | 0.017867 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.011163 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.010348 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | -0.012691 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | -0.017867 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.011885 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.022732 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.016718 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.017867 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.010515 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.021893 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.010246 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | 0.007431 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.012664 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | 0.008443 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | 0.017867 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | -0.007731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.196542
Printed all double excitations greater than 0.007406
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37460
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 0.5947312869 16.1834615485
2 0.6160463773 16.7634746648
3 0.6314740614 17.1832833044
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.501332754603425
@@ 4 2 -459.480017664131424
@@ 4 3 -459.464589980030041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1373 %
Double Excitation Contribution (+/-): 0.1489 % / 0.7138 %
||T1||/||T2|| : 10.7200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.692734 |
| 3 2 | 1 2 | 31 | | 0.692734 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.020515 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.020515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.199135
Printed all double excitations greater than 0.018576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9203 %
Double Excitation Contribution (+/-): 0.1601 % / 0.9196 %
||T1||/||T2|| : 9.5717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.698704 |
| 3 2 | 1 2 | 31 | | -0.698704 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.027140 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.027140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198917
Printed all double excitations greater than 0.020782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2923 %
Double Excitation Contribution (+/-): 0.1094 % / 0.5983 %
||T1||/||T2|| : 11.8448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.690947 |
| 3 2 | 2 2 | 32 | | 0.690946 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.017002 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.017002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.199291
Printed all double excitations greater than 0.016825
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster RSTAR energy : -460.0960640414664340
Iter. 1: Coupled cluster CC3 energy : -460.1036424016253363
Iter. 2: Coupled cluster CC3 energy : -460.1040027644914403
Iter. 3: Coupled cluster CC3 energy : -460.1040948883177180
Iter. 4: Coupled cluster CC3 energy : -460.1040966812993247
Iter. 5: Coupled cluster CC3 energy : -460.1040954604403055
Iter. 6: Coupled cluster CC3 energy : -460.1040956474822679
Iter. 7: Coupled cluster CC3 energy : -460.1040956782784974
Iter. 8: Coupled cluster CC3 energy : -460.1040956717458243
CC3 energy converged to within 0.10D-07 is -460.104095671746
Final 2-norm of the CC vector function: 3.30563147D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.8315127071
Total RSTAR energy: -460.0960640415
Total CC3 energy: -460.1040956717
+--------------------------------------------+
! 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: 22660
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= 0.652902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5691057736 15.4861558627
2 0.6104070137 16.6100197741
3 0.6510699833 17.7165154629
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.534989898104300
@@ 1 2 -459.493688658051099
@@ 1 3 -459.453025688453693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2237 %
Double Excitation Contribution : 6.7763 %
||T1||/||T2|| : 3.7091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.952853 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.082848 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.071035 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.063335 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.071035 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.063335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.193105
Printed all double excitations greater than 0.052063
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4133 %
Double Excitation Contribution : 3.5867 %
||T1||/||T2|| : 5.1847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | -0.691225 |
| 3 3 | 1 2 | 136 | | 0.691225 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.056935 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.056935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196381
Printed all double excitations greater than 0.037877
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5296 %
Double Excitation Contribution : 5.4704 %
||T1||/||T2|| : 4.1569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | 0.717405 |
| 2 2 | 1 2 | 116 | | -0.376037 |
| 2 2 | 2 2 | 117 | | -0.248432 |
| 3 3 | 1 2 | 136 | | -0.376037 |
| 3 3 | 2 2 | 137 | | -0.248432 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | -0.051243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.194453
Printed all double excitations greater than 0.046778
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= 0.651070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.569106 15.486169
2 0.610408 16.610054
3 0.651071 17.716548
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 -459.453024486786830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2237 %
Double Excitation Contribution : 6.7763 %
||T1||/||T2|| : 3.7091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.952853 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.082848 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.071034 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.063335 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.071034 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.063335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.193105
Printed all double excitations greater than 0.052063
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4133 %
Double Excitation Contribution : 3.5867 %
||T1||/||T2|| : 5.1847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | -0.691225 |
| 3 3 | 1 2 | 136 | | 0.691225 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.056935 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.056935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196381
Printed all double excitations greater than 0.037877
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5296 %
Double Excitation Contribution : 5.4704 %
||T1||/||T2|| : 4.1569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | 0.717405 |
| 2 2 | 1 2 | 116 | | -0.376037 |
| 2 2 | 2 2 | 117 | | -0.248432 |
| 3 3 | 1 2 | 136 | | -0.376037 |
| 3 3 | 2 2 | 137 | | -0.248432 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | -0.051243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.194453
Printed all double excitations greater than 0.046778
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= 0.610408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.569151 15.487387
2 0.610458 16.611412
Converged root to diff. -0.000050 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.493637509881808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2463 %
Double Excitation Contribution : 6.7537 %
||T1||/||T2|| : 3.7157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.952974 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.082698 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.070822 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.063209 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.070822 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.063209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.193128
Printed all double excitations greater than 0.051976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4201 %
Double Excitation Contribution : 3.5799 %
||T1||/||T2|| : 5.1898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | -0.691250 |
| 3 3 | 1 2 | 136 | | 0.691250 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.056866 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.056866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196387
Printed all double excitations greater than 0.037841
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.569151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.569195 15.488574
Converged root to diff. -0.000044 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.534901040419413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2694 %
Double Excitation Contribution : 6.7306 %
||T1||/||T2|| : 3.7226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.953092 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.082560 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.070633 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.063082 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.070633 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.063082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.193152
Printed all double excitations greater than 0.051887
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
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= 0.587307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5492238646 14.9451415960
2 0.5735476848 15.6070264142
3 0.5869148258 15.9707648227
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.554871807177960
@@ 1 2 -459.530547986931708
@@ 1 3 -459.517180845969904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6640 %
Double Excitation Contribution (+/-): 0.2915 % / 1.0445 %
||T1||/||T2|| : 8.5936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.778182 |
| 1 1 | 2 5 | 86 | | -0.252906 |
| 2 2 | 1 2 | 116 | | -0.352764 |
| 3 3 | 1 2 | 136 | | -0.352764 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.027062 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.028001 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.025536 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.028001 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.025536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.023117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7265 %
Double Excitation Contribution (+/-): 0.3170 % / 0.9564 %
||T1||/||T2|| : 8.8049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.541574 |
| 2 2 | 1 2 | 116 | | 0.557046 |
| 3 3 | 1 2 | 136 | | 0.557046 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.026846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.022570
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1482 %
Double Excitation Contribution (+/-): 0.1737 % / 0.6781 %
||T1||/||T2|| : 10.7889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | 0.412510 |
| 1 1 | 3 5 | 87 | | 0.297336 |
| 2 2 | 1 2 | 116 | | -0.231588 |
| 2 2 | 2 2 | 117 | | 0.541337 |
| 3 3 | 1 2 | 136 | | -0.231588 |
| 3 3 | 2 2 | 137 | | 0.541337 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | 0.006282 |
| 1 1 1 1 | 3 2 5 4 | 87 65 | (-) 3806 | 0.004432 |
| 1 1 1 1 | 5 2 5 4 | 89 65 | (-) 3981 | 0.005801 |
| 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.004230 |
| 1 1 1 1 | 9 2 5 4 | 93 65 | (-) 4343 | -0.003810 |
| 1 1 1 1 | 5 3 5 4 | 89 66 | (-) 3982 | 0.004149 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.005920 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.010482 |
| 1 1 1 1 | 5 2 5 5 | 89 86 | (-) 4002 | -0.004478 |
| 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | -0.005967 |
| 1 1 1 1 | 8 3 5 5 | 92 87 | (-) 4273 | -0.003770 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | 0.006650 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.014482 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | 0.004793 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | 0.008303 |
| 2 1 2 1 | 2 4 2 4 | 117 67 | (+) 6853 | -0.004184 |
| 2 1 2 1 | 2 5 2 4 | 117 68 | (-) 6854 | 0.008192 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.007536 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.005996 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | 0.012030 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | -0.011931 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | 0.006338 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | -0.007403 |
| 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | -0.004229 |
| 2 1 2 1 | 1 3 2 5 | 116 87 | (+) 6757 | 0.004066 |
| 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | 0.003717 |
| 2 1 2 1 | 2 3 2 5 | 117 87 | (-) 6873 | -0.006271 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (+) 6990 | 0.004604 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.006167 |
| 2 1 2 1 | 4 3 2 5 | 119 87 | (-) 7108 | 0.004832 |
| 2 1 2 1 | 7 3 2 5 | 122 87 | (-) 7468 | -0.003936 |
| 2 1 2 1 | 3 5 2 5 | 118 89 | (+) 6992 | 0.004390 |
| 2 1 2 1 | 3 5 2 5 | 118 89 | (-) 6992 | -0.005178 |
| 2 1 2 1 | 1 6 2 5 | 116 90 | (+) 6760 | -0.004031 |
| 2 1 2 1 | 2 6 2 5 | 117 90 | (+) 6876 | 0.005721 |
| 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | 0.005929 |
| 2 1 2 1 | 2 8 2 5 | 117 92 | (-) 6878 | 0.003951 |
| 2 1 2 1 | 2 12 2 5 | 117 96 | (+) 6882 | -0.004035 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | 0.006650 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.014482 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | 0.004793 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | 0.008303 |
| 3 1 3 1 | 2 4 2 4 | 137 67 | (+) 9383 | 0.004184 |
| 3 1 3 1 | 2 5 2 4 | 137 68 | (-) 9384 | 0.008192 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.007536 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.005996 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | 0.012030 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | -0.011931 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | 0.006338 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | -0.007403 |
| 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | -0.004229 |
| 3 1 3 1 | 1 3 2 5 | 136 87 | (+) 9267 | 0.004066 |
| 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | 0.003717 |
| 3 1 3 1 | 2 3 2 5 | 137 87 | (-) 9403 | -0.006271 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (+) 9540 | 0.004604 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.006167 |
| 3 1 3 1 | 4 3 2 5 | 139 87 | (-) 9678 | 0.004832 |
| 3 1 3 1 | 7 3 2 5 | 142 87 | (-) 10098 | -0.003936 |
| 3 1 3 1 | 3 5 2 5 | 138 89 | (+) 9542 | 0.004390 |
| 3 1 3 1 | 3 5 2 5 | 138 89 | (-) 9542 | -0.005178 |
| 3 1 3 1 | 1 6 2 5 | 136 90 | (+) 9270 | -0.004031 |
| 3 1 3 1 | 2 6 2 5 | 137 90 | (+) 9406 | 0.005721 |
| 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | 0.005929 |
| 3 1 3 1 | 2 8 2 5 | 137 92 | (-) 9408 | 0.003951 |
| 3 1 3 1 | 2 12 2 5 | 137 96 | (+) 9412 | -0.004035 |
| 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | -0.010449 |
| 2 2 2 2 | 4 1 2 2 | 119 116 | (-) 7137 | -0.003744 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.012672 |
| 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | -0.006277 |
| 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | 0.006277 |
| 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | 0.007107 |
| 3 2 3 2 | 7 2 2 2 | 142 117 | (+) 10128 | 0.003724 |
| 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | 0.007107 |
| 3 2 3 2 | 2 7 2 2 | 137 122 | (+) 9438 | 0.003724 |
| 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | -0.010449 |
| 3 3 3 3 | 4 1 2 2 | 139 136 | (-) 9727 | -0.003744 |
| 2 2 1 1 | 2 1 4 4 | 32 31 | (-) 11112 | -0.004503 |
| 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | 0.004600 |
| 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | -0.004838 |
| 1 2 2 1 | 2 1 2 4 | 73 31 | (-) 13244 | 0.004325 |
| 1 2 2 1 | 4 1 2 4 | 75 31 | (-) 13391 | -0.004187 |
| 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | -0.009611 |
| 1 2 2 1 | 3 2 2 4 | 74 32 | (-) 13318 | -0.004274 |
| 1 2 2 1 | 4 2 2 4 | 75 32 | (-) 13392 | 0.013522 |
| 1 2 2 1 | 2 1 2 5 | 73 41 | (-) 13254 | -0.004106 |
| 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | 0.009331 |
| 1 2 2 1 | 4 2 2 5 | 75 42 | (-) 13402 | -0.008044 |
| 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | 0.004262 |
| 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | 0.004763 |
| 1 2 2 1 | 11 2 2 5 | 82 42 | (-) 13948 | 0.007439 |
| 4 2 3 1 | 1 1 2 4 | 97 31 | (-) 15272 | 0.004187 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | -0.004184 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | -0.013522 |
| 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | 0.008044 |
| 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | 0.007439 |
| 1 1 2 2 | 4 2 2 2 | 75 73 | (-) 13433 | -0.007832 |
| 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | 0.007832 |
| 4 1 3 2 | 1 4 2 2 | 97 75 | (+) 15316 | -0.004713 |
| 4 1 3 2 | 3 4 2 2 | 99 75 | (+) 15511 | -0.008480 |
| 4 1 3 2 | 1 11 2 2 | 97 82 | (+) 15323 | 0.008480 |
| 3 3 1 1 | 2 1 4 4 | 32 31 | (-) 16162 | -0.004503 |
| 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | 0.004600 |
| 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | -0.004838 |
| 4 3 2 1 | 1 1 2 4 | 55 31 | (-) 17151 | 0.004187 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | -0.004184 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | -0.013522 |
| 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | 0.008044 |
| 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | 0.007439 |
| 1 3 3 1 | 2 1 2 4 | 81 31 | (-) 18906 | 0.004325 |
| 1 3 3 1 | 4 1 2 4 | 83 31 | (-) 19069 | 0.004187 |
| 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | -0.009611 |
| 1 3 3 1 | 3 2 2 4 | 82 32 | (-) 18988 | -0.004274 |
| 1 3 3 1 | 4 2 2 4 | 83 32 | (-) 19070 | -0.013522 |
| 1 3 3 1 | 2 1 2 5 | 81 41 | (-) 18916 | -0.004106 |
| 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | 0.009331 |
| 1 3 3 1 | 4 2 2 5 | 83 42 | (-) 19080 | 0.008044 |
| 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | 0.004262 |
| 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | 0.004763 |
| 1 3 3 1 | 11 2 2 5 | 90 42 | (-) 19682 | -0.007439 |
| 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | -0.007832 |
| 1 1 3 3 | 4 2 2 2 | 83 81 | (-) 19119 | 0.007832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199146
Printed all double excitations greater than 0.003692
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= 0.586915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549224 14.945134
2 0.573547 15.607021
3 0.586915 15.970767
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 -459.517180764080138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6640 %
Double Excitation Contribution (+/-): 0.2915 % / 1.0445 %
||T1||/||T2|| : 8.5935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.778190 |
| 1 1 | 2 5 | 86 | | -0.252905 |
| 2 2 | 1 2 | 116 | | -0.352757 |
| 3 3 | 1 2 | 136 | | -0.352757 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.027062 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.028001 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.025536 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.028001 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.025536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.023117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7266 %
Double Excitation Contribution (+/-): 0.3170 % / 0.9564 %
||T1||/||T2|| : 8.8050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.541565 |
| 2 2 | 1 2 | 116 | | 0.557050 |
| 3 3 | 1 2 | 136 | | 0.557050 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.026846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.022569
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1482 %
Double Excitation Contribution (+/-): 0.1737 % / 0.6781 %
||T1||/||T2|| : 10.7889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | 0.412511 |
| 1 1 | 3 5 | 87 | | 0.297336 |
| 2 2 | 1 2 | 116 | | -0.231587 |
| 2 2 | 2 2 | 117 | | 0.541337 |
| 3 3 | 1 2 | 136 | | -0.231587 |
| 3 3 | 2 2 | 137 | | 0.541337 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | 0.006282 |
| 1 1 1 1 | 3 2 5 4 | 87 65 | (-) 3806 | 0.004432 |
| 1 1 1 1 | 5 2 5 4 | 89 65 | (-) 3981 | 0.005801 |
| 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.004230 |
| 1 1 1 1 | 9 2 5 4 | 93 65 | (-) 4343 | -0.003810 |
| 1 1 1 1 | 5 3 5 4 | 89 66 | (-) 3982 | 0.004149 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.005920 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.010482 |
| 1 1 1 1 | 5 2 5 5 | 89 86 | (-) 4002 | -0.004478 |
| 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | -0.005967 |
| 1 1 1 1 | 8 3 5 5 | 92 87 | (-) 4273 | -0.003770 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | 0.006650 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.014482 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | 0.004793 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | 0.008303 |
| 2 1 2 1 | 2 4 2 4 | 117 67 | (+) 6853 | -0.004184 |
| 2 1 2 1 | 2 5 2 4 | 117 68 | (-) 6854 | 0.008192 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.007536 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.005996 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | 0.012030 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | -0.011931 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | 0.006338 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | -0.007403 |
| 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | -0.004229 |
| 2 1 2 1 | 1 3 2 5 | 116 87 | (+) 6757 | 0.004066 |
| 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | 0.003717 |
| 2 1 2 1 | 2 3 2 5 | 117 87 | (-) 6873 | -0.006271 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (+) 6990 | 0.004604 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.006167 |
| 2 1 2 1 | 4 3 2 5 | 119 87 | (-) 7108 | 0.004832 |
| 2 1 2 1 | 7 3 2 5 | 122 87 | (-) 7468 | -0.003936 |
| 2 1 2 1 | 3 5 2 5 | 118 89 | (+) 6992 | 0.004390 |
| 2 1 2 1 | 3 5 2 5 | 118 89 | (-) 6992 | -0.005178 |
| 2 1 2 1 | 1 6 2 5 | 116 90 | (+) 6760 | -0.004031 |
| 2 1 2 1 | 2 6 2 5 | 117 90 | (+) 6876 | 0.005721 |
| 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | 0.005929 |
| 2 1 2 1 | 2 8 2 5 | 117 92 | (-) 6878 | 0.003951 |
| 2 1 2 1 | 2 12 2 5 | 117 96 | (+) 6882 | -0.004035 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | 0.006650 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.014482 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | 0.004793 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | 0.008303 |
| 3 1 3 1 | 2 4 2 4 | 137 67 | (+) 9383 | 0.004184 |
| 3 1 3 1 | 2 5 2 4 | 137 68 | (-) 9384 | 0.008192 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.007536 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.005996 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | 0.012030 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | -0.011931 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | 0.006338 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | -0.007403 |
| 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | -0.004229 |
| 3 1 3 1 | 1 3 2 5 | 136 87 | (+) 9267 | 0.004066 |
| 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | 0.003717 |
| 3 1 3 1 | 2 3 2 5 | 137 87 | (-) 9403 | -0.006271 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (+) 9540 | 0.004604 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.006167 |
| 3 1 3 1 | 4 3 2 5 | 139 87 | (-) 9678 | 0.004832 |
| 3 1 3 1 | 7 3 2 5 | 142 87 | (-) 10098 | -0.003936 |
| 3 1 3 1 | 3 5 2 5 | 138 89 | (+) 9542 | 0.004390 |
| 3 1 3 1 | 3 5 2 5 | 138 89 | (-) 9542 | -0.005178 |
| 3 1 3 1 | 1 6 2 5 | 136 90 | (+) 9270 | -0.004031 |
| 3 1 3 1 | 2 6 2 5 | 137 90 | (+) 9406 | 0.005721 |
| 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | 0.005929 |
| 3 1 3 1 | 2 8 2 5 | 137 92 | (-) 9408 | 0.003951 |
| 3 1 3 1 | 2 12 2 5 | 137 96 | (+) 9412 | -0.004035 |
| 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | -0.010449 |
| 2 2 2 2 | 4 1 2 2 | 119 116 | (-) 7137 | -0.003744 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.012672 |
| 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | -0.006277 |
| 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | 0.006277 |
| 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | 0.007107 |
| 3 2 3 2 | 7 2 2 2 | 142 117 | (+) 10128 | 0.003724 |
| 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | 0.007107 |
| 3 2 3 2 | 2 7 2 2 | 137 122 | (+) 9438 | 0.003724 |
| 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | -0.010449 |
| 3 3 3 3 | 4 1 2 2 | 139 136 | (-) 9727 | -0.003744 |
| 2 2 1 1 | 2 1 4 4 | 32 31 | (-) 11112 | -0.004503 |
| 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | 0.004600 |
| 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | -0.004838 |
| 1 2 2 1 | 2 1 2 4 | 73 31 | (-) 13244 | 0.004325 |
| 1 2 2 1 | 4 1 2 4 | 75 31 | (-) 13391 | -0.004187 |
| 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | -0.009611 |
| 1 2 2 1 | 3 2 2 4 | 74 32 | (-) 13318 | -0.004274 |
| 1 2 2 1 | 4 2 2 4 | 75 32 | (-) 13392 | 0.013522 |
| 1 2 2 1 | 2 1 2 5 | 73 41 | (-) 13254 | -0.004106 |
| 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | 0.009331 |
| 1 2 2 1 | 4 2 2 5 | 75 42 | (-) 13402 | -0.008044 |
| 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | 0.004262 |
| 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | 0.004763 |
| 1 2 2 1 | 11 2 2 5 | 82 42 | (-) 13948 | 0.007439 |
| 4 2 3 1 | 1 1 2 4 | 97 31 | (-) 15272 | 0.004187 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | -0.004184 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | -0.013522 |
| 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | 0.008044 |
| 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | 0.007439 |
| 1 1 2 2 | 4 2 2 2 | 75 73 | (-) 13433 | -0.007832 |
| 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | 0.007832 |
| 4 1 3 2 | 1 4 2 2 | 97 75 | (+) 15316 | -0.004713 |
| 4 1 3 2 | 3 4 2 2 | 99 75 | (+) 15511 | -0.008480 |
| 4 1 3 2 | 1 11 2 2 | 97 82 | (+) 15323 | 0.008480 |
| 3 3 1 1 | 2 1 4 4 | 32 31 | (-) 16162 | -0.004503 |
| 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | 0.004600 |
| 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | -0.004838 |
| 4 3 2 1 | 1 1 2 4 | 55 31 | (-) 17151 | 0.004187 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | -0.004184 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | -0.013522 |
| 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | 0.008044 |
| 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | 0.007439 |
| 1 3 3 1 | 2 1 2 4 | 81 31 | (-) 18906 | 0.004325 |
| 1 3 3 1 | 4 1 2 4 | 83 31 | (-) 19069 | 0.004187 |
| 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | -0.009611 |
| 1 3 3 1 | 3 2 2 4 | 82 32 | (-) 18988 | -0.004274 |
| 1 3 3 1 | 4 2 2 4 | 83 32 | (-) 19070 | -0.013522 |
| 1 3 3 1 | 2 1 2 5 | 81 41 | (-) 18916 | -0.004106 |
| 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | 0.009331 |
| 1 3 3 1 | 4 2 2 5 | 83 42 | (-) 19080 | 0.008044 |
| 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | 0.004262 |
| 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | 0.004763 |
| 1 3 3 1 | 11 2 2 5 | 90 42 | (-) 19682 | -0.007439 |
| 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | -0.007832 |
| 1 1 3 3 | 4 2 2 2 | 83 81 | (-) 19119 | 0.007832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199146
Printed all double excitations greater than 0.003692
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= 0.573547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549214 14.944872
2 0.573540 15.606830
Converged root to diff. 0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.530555194301598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6634 %
Double Excitation Contribution (+/-): 0.2915 % / 1.0450 %
||T1||/||T2|| : 8.5918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.778427 |
| 1 1 | 2 5 | 86 | | -0.252875 |
| 2 2 | 1 2 | 116 | | -0.352523 |
| 3 3 | 1 2 | 136 | | -0.352523 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.027071 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.028010 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.025543 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.028010 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.025543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.023122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7271 %
Double Excitation Contribution (+/-): 0.3170 % / 0.9559 %
||T1||/||T2|| : 8.8068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.541236 |
| 2 2 | 1 2 | 116 | | 0.557192 |
| 3 3 | 1 2 | 136 | | 0.557192 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.026853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022565
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.549214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549247 14.945778
Converged root to diff. -0.000033 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.554848417710787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6664 %
Double Excitation Contribution (+/-): 0.2908 % / 1.0428 %
||T1||/||T2|| : 8.6015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.778477 |
| 1 1 | 2 5 | 86 | | -0.252860 |
| 2 2 | 1 2 | 116 | | -0.352499 |
| 3 3 | 1 2 | 136 | | -0.352499 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.027033 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.027953 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.025509 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.027953 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.025509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.198662
Printed all double excitations greater than 0.023096
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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= 0.587864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3876693161 10.5490187067
2 0.4849815309 13.1970187729
3 0.5857572792 15.9392663771
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.716426355650810
@@ 2 2 -459.619114140815157
@@ 2 3 -459.518338392583644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7452 %
Double Excitation Contribution : 4.2548 %
||T1||/||T2|| : 4.7437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.968513 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.091437 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.068700 |
| 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | -0.042628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.195699
Printed all double excitations greater than 0.041254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2539 %
Double Excitation Contribution : 3.7461 %
||T1||/||T2|| : 5.0690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.917971 |
| 1 2 | 3 2 | 74 | | 0.267234 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | -0.039798 |
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.044691 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.061396 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.040607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.196218
Printed all double excitations greater than 0.038710
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3076 %
Double Excitation Contribution : 4.6924 %
||T1||/||T2|| : 4.5068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.287951 |
| 1 2 | 3 2 | 74 | | 0.919929 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.084632 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.053103 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.045740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.195251
Printed all double excitations greater than 0.043324
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= 0.585757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387670 10.549041
2 0.484983 13.197071
3 0.585759 15.939304
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 -459.518337027648045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7452 %
Double Excitation Contribution : 4.2548 %
||T1||/||T2|| : 4.7437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.968513 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.091437 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.068700 |
| 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | -0.042628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.195699
Printed all double excitations greater than 0.041254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2539 %
Double Excitation Contribution : 3.7461 %
||T1||/||T2|| : 5.0690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.917972 |
| 1 2 | 3 2 | 74 | | 0.267232 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | -0.039798 |
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.044692 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.061396 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.040607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.196218
Printed all double excitations greater than 0.038710
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3076 %
Double Excitation Contribution : 4.6924 %
||T1||/||T2|| : 4.5068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.287947 |
| 1 2 | 3 2 | 74 | | 0.919930 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.084632 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.053103 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.045740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.195251
Printed all double excitations greater than 0.043324
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= 0.484983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387764 10.551589
2 0.485093 13.200051
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= 0.485093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387764 10.551588
2 0.485093 13.200048
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 -459.619002805081095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7725 %
Double Excitation Contribution : 4.2275 %
||T1||/||T2|| : 4.7597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.968657 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.091007 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.068259 |
| 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | -0.042411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.195727
Printed all double excitations greater than 0.041122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2665 %
Double Excitation Contribution : 3.7335 %
||T1||/||T2|| : 5.0778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.918050 |
| 1 2 | 3 2 | 74 | | 0.267220 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | -0.039730 |
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.044539 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.061207 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.040413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.196231
Printed all double excitations greater than 0.038645
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.387764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387851 10.553970
Converged root to diff. -0.000088 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.716244404067368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7963 %
Double Excitation Contribution : 4.2037 %
||T1||/||T2|| : 4.7737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.968778 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.090633 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.067872 |
| 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | -0.042226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195751
Printed all double excitations greater than 0.041006
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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= 0.572693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3772129960 10.2644877626
2 0.4434641841 12.0672742975
3 0.5711571210 15.5419758633
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.726882675764955
@@ 2 2 -459.660631487624585
@@ 2 3 -459.532938550764300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7655 %
Double Excitation Contribution (+/-): 0.2760 % / 0.9585 %
||T1||/||T2|| : 8.9446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.973993 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.039484 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.026456 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.034669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.022221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1756 %
Double Excitation Contribution (+/-): 0.1403 % / 0.6840 %
||T1||/||T2|| : 10.9684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.889636 |
| 1 2 | 3 2 | 74 | | 0.369535 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.024352 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.018530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.018159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7714 %
Double Excitation Contribution (+/-): 0.2346 % / 0.9940 %
||T1||/||T2|| : 8.9664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.385381 |
| 1 2 | 3 2 | 74 | | 0.900712 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.027848 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.027171 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.022473 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.025347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198768
Printed all double excitations greater than 0.022168
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= 0.571157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377212 10.264463
2 0.443465 12.067288
3 0.571157 15.541965
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 -459.532938957706563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7655 %
Double Excitation Contribution (+/-): 0.2760 % / 0.9585 %
||T1||/||T2|| : 8.9446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.973994 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.039484 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.026456 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.034669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.022221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1756 %
Double Excitation Contribution (+/-): 0.1403 % / 0.6840 %
||T1||/||T2|| : 10.9684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.889636 |
| 1 2 | 3 2 | 74 | | 0.369535 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.024352 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.018530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.018159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7714 %
Double Excitation Contribution (+/-): 0.2346 % / 0.9940 %
||T1||/||T2|| : 8.9664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.385379 |
| 1 2 | 3 2 | 74 | | 0.900713 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.027848 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.027171 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.022473 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.025347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198768
Printed all double excitations greater than 0.022168
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= 0.443465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377314 10.267225
2 0.443572 12.070215
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= 0.443572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377314 10.267226
2 0.443572 12.070214
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 -459.660523466658503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7758 %
Double Excitation Contribution (+/-): 0.2732 % / 0.9509 %
||T1||/||T2|| : 8.9827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.974048 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.039246 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.026214 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.034399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1787 %
Double Excitation Contribution (+/-): 0.1397 % / 0.6816 %
||T1||/||T2|| : 10.9892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.889666 |
| 1 2 | 3 2 | 74 | | 0.369525 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.024268 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.018446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.199177
Printed all double excitations greater than 0.018125
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.377314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377366 10.268642
Converged root to diff. -0.000052 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.726729992704179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7805 %
Double Excitation Contribution (+/-): 0.2720 % / 0.9475 %
||T1||/||T2|| : 9.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.974074 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.039144 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.026114 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.034287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198777
Printed all double excitations greater than 0.022086
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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= 0.587864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3876693161 10.5490187067
2 0.4849815309 13.1970187729
3 0.5857572792 15.9392663771
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.716426355650867
@@ 3 2 -459.619114140815157
@@ 3 3 -459.518338392583644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7452 %
Double Excitation Contribution : 4.2548 %
||T1||/||T2|| : 4.7437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.968513 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | -0.042628 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.068700 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.091437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.195699
Printed all double excitations greater than 0.041254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2539 %
Double Excitation Contribution : 3.7461 %
||T1||/||T2|| : 5.0690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.917971 |
| 1 3 | 3 2 | 82 | | 0.267234 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.040607 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.061396 |
| 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | -0.039798 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.044691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.196218
Printed all double excitations greater than 0.038710
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3076 %
Double Excitation Contribution : 4.6924 %
||T1||/||T2|| : 4.5068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.287951 |
| 1 3 | 3 2 | 82 | | 0.919929 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.045740 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.053103 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.084632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.195251
Printed all double excitations greater than 0.043324
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= 0.585757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387670 10.549041
2 0.484983 13.197071
3 0.585759 15.939304
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 -459.518337027648045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7452 %
Double Excitation Contribution : 4.2548 %
||T1||/||T2|| : 4.7437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.968513 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | -0.042628 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.068700 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.091437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.195699
Printed all double excitations greater than 0.041254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2539 %
Double Excitation Contribution : 3.7461 %
||T1||/||T2|| : 5.0690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.917972 |
| 1 3 | 3 2 | 82 | | 0.267232 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.040607 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.061396 |
| 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | -0.039798 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.044692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.196218
Printed all double excitations greater than 0.038710
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3076 %
Double Excitation Contribution : 4.6924 %
||T1||/||T2|| : 4.5068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.287947 |
| 1 3 | 3 2 | 82 | | 0.919930 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.045740 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.053103 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.084632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.195251
Printed all double excitations greater than 0.043324
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= 0.484983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387764 10.551589
2 0.485093 13.200051
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= 0.485093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387764 10.551588
2 0.485093 13.200048
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 -459.619002805081095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7725 %
Double Excitation Contribution : 4.2275 %
||T1||/||T2|| : 4.7597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.968657 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | -0.042411 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.068259 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.091007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.195727
Printed all double excitations greater than 0.041122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2665 %
Double Excitation Contribution : 3.7335 %
||T1||/||T2|| : 5.0778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.918050 |
| 1 3 | 3 2 | 82 | | 0.267220 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.040413 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.061207 |
| 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | -0.039730 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.044539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.196231
Printed all double excitations greater than 0.038645
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.387764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387851 10.553970
Converged root to diff. -0.000088 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.716244404067368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7963 %
Double Excitation Contribution : 4.2037 %
||T1||/||T2|| : 4.7737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.968778 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | -0.042226 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.067872 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.090633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195751
Printed all double excitations greater than 0.041006
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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= 0.572693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3772129960 10.2644877626
2 0.4434641841 12.0672742975
3 0.5711571210 15.5419758633
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.726882675764955
@@ 3 2 -459.660631487624585
@@ 3 3 -459.532938550764300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7655 %
Double Excitation Contribution (+/-): 0.2760 % / 0.9585 %
||T1||/||T2|| : 8.9446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.973993 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.034669 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.039484 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.026456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.022221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1756 %
Double Excitation Contribution (+/-): 0.1403 % / 0.6840 %
||T1||/||T2|| : 10.9684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.889636 |
| 1 3 | 3 2 | 82 | | 0.369535 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.018530 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.024352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.018159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7714 %
Double Excitation Contribution (+/-): 0.2346 % / 0.9940 %
||T1||/||T2|| : 8.9664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.385381 |
| 1 3 | 3 2 | 82 | | 0.900712 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.022473 |
| 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.025347 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.027171 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.027848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198768
Printed all double excitations greater than 0.022168
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= 0.571157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377212 10.264463
2 0.443465 12.067288
3 0.571157 15.541965
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 -459.532938957706563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7655 %
Double Excitation Contribution (+/-): 0.2760 % / 0.9585 %
||T1||/||T2|| : 8.9446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.973994 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.034669 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.039484 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.026456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.022221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1756 %
Double Excitation Contribution (+/-): 0.1403 % / 0.6840 %
||T1||/||T2|| : 10.9684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.889636 |
| 1 3 | 3 2 | 82 | | 0.369535 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.018530 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.024352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.018159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7714 %
Double Excitation Contribution (+/-): 0.2346 % / 0.9940 %
||T1||/||T2|| : 8.9664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.385379 |
| 1 3 | 3 2 | 82 | | 0.900713 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.022473 |
| 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.025347 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.027171 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.027848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198768
Printed all double excitations greater than 0.022168
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= 0.443465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377314 10.267225
2 0.443572 12.070215
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= 0.443572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377314 10.267226
2 0.443572 12.070214
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 -459.660523466658503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7758 %
Double Excitation Contribution (+/-): 0.2732 % / 0.9509 %
||T1||/||T2|| : 8.9827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.974048 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.034399 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.039246 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.026214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1787 %
Double Excitation Contribution (+/-): 0.1397 % / 0.6816 %
||T1||/||T2|| : 10.9892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.889666 |
| 1 3 | 3 2 | 82 | | 0.369525 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.018446 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.024268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.199177
Printed all double excitations greater than 0.018125
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.377314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377366 10.268642
Converged root to diff. -0.000052 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.726729992704179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7805 %
Double Excitation Contribution (+/-): 0.2720 % / 0.9475 %
||T1||/||T2|| : 9.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.974074 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.034287 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.039144 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.026114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198777
Printed all double excitations greater than 0.022086
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18760
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= 0.660962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6103978952 16.6097716474
2 0.6130814934 16.6827960690
3 0.6603818705 17.9699048026
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.493697776539932
@@ 4 2 -459.491014178343676
@@ 4 3 -459.443713801276488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6474 %
Double Excitation Contribution : 4.3526 %
||T1||/||T2|| : 4.6877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.688475 |
| 3 2 | 1 2 | 31 | | 0.688475 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060998 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052445 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060998 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195599
Printed all double excitations greater than 0.041726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8615 %
Double Excitation Contribution : 4.1385 %
||T1||/||T2|| : 4.8129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.686111 |
| 3 2 | 1 2 | 31 | | -0.686111 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.049656 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.049656 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.049656 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.049656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195818
Printed all double excitations greater than 0.040686
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2551 %
Double Excitation Contribution : 3.7449 %
||T1||/||T2|| : 5.0698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | -0.688021 |
| 3 2 | 2 2 | 32 | | 0.688021 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009676 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009676 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.010023 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.010023 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.015763 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | -0.009210 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | 0.035722 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.014918 |
| 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.009738 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.035722 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.009738 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | 0.016787 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.013295 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | -0.027782 |
| 1 2 3 1 | 19 2 1 5 | 77 42 | 4177 | 0.008109 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | 0.019485 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | 0.027782 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.019485 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.035722 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | -0.027782 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.009738 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.019485 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.015763 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | -0.016787 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | 0.009210 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.013295 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | 0.035722 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | -0.027782 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.014918 |
| 3 1 1 2 | 2 14 5 2 | 42 85 | 8442 | -0.008109 |
| 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.009738 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | 0.019485 |
| 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | -0.009423 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | -0.015159 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.016298 |
| 1 1 3 2 | 17 10 1 2 | 75 81 | 8075 | -0.009423 |
| 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | 0.009423 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | -0.015159 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | 0.015159 |
| 1 1 3 2 | 15 12 1 2 | 73 83 | 8273 | -0.009423 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | -0.015159 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | 0.016298 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | 0.016298 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.016298 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.024000 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | 0.024000 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.014941 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | 14633 | 0.007800 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | -0.017988 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.013396 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | -0.008540 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.012173 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | -0.021269 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.012281 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.017487 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.009252 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | -0.021269 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.011283 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | 0.012281 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.023240 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.010500 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | 0.017988 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | 0.007854 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.024000 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | 0.021269 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.012281 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.013410 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.024347 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.017644 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.017988 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.010666 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.011957 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.011003 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | 0.013446 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | -0.017988 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.017487 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.013410 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | 0.024000 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.014941 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.009252 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.021269 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.011283 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | 0.012281 |
| 4 3 1 3 | 1 1 4 1 | 13 126 | 17513 | -0.007800 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | 0.017988 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.011957 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.011003 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | -0.013446 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | -0.017988 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.012173 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.024347 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.017644 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.017988 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.010666 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.023240 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.010500 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.013396 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | 0.008540 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | 0.017988 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | -0.007854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.196219
Printed all double excitations greater than 0.007741
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= 0.660382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.610398 16.609786
2 0.613082 16.682807
3 0.660382 17.969918
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.443713325654699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6474 %
Double Excitation Contribution : 4.3526 %
||T1||/||T2|| : 4.6877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.688475 |
| 3 2 | 1 2 | 31 | | 0.688475 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060998 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052445 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060998 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195599
Printed all double excitations greater than 0.041726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8615 %
Double Excitation Contribution : 4.1385 %
||T1||/||T2|| : 4.8129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.686111 |
| 3 2 | 1 2 | 31 | | -0.686111 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.049656 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.049656 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.049656 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.049656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195818
Printed all double excitations greater than 0.040686
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2551 %
Double Excitation Contribution : 3.7449 %
||T1||/||T2|| : 5.0698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | -0.688021 |
| 3 2 | 2 2 | 32 | | 0.688021 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009676 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009676 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.010023 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.010023 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.015763 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | -0.009210 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | 0.035722 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.014918 |
| 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.009738 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.035722 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.009738 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | 0.016787 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.013295 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | -0.027782 |
| 1 2 3 1 | 19 2 1 5 | 77 42 | 4177 | 0.008109 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | 0.019485 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | 0.027782 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.019485 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.035722 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | -0.027782 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.009738 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.019485 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.015763 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | -0.016787 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | 0.009210 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.013295 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | 0.035722 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | -0.027782 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.014918 |
| 3 1 1 2 | 2 14 5 2 | 42 85 | 8442 | -0.008109 |
| 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.009738 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | 0.019485 |
| 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | -0.009423 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | -0.015159 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.016298 |
| 1 1 3 2 | 17 10 1 2 | 75 81 | 8075 | -0.009423 |
| 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | 0.009423 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | -0.015159 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | 0.015159 |
| 1 1 3 2 | 15 12 1 2 | 73 83 | 8273 | -0.009423 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | -0.015159 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | 0.016298 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | 0.016298 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.016298 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.024000 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | 0.024000 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.014941 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | 14633 | 0.007800 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | -0.017988 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.013396 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | -0.008540 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.012173 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | -0.021269 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.012281 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.017487 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.009252 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | -0.021269 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.011283 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | 0.012281 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.023240 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.010500 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | 0.017988 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | 0.007854 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.024000 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | 0.021269 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.012281 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.013410 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.024347 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.017644 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.017988 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.010666 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.011957 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.011003 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | 0.013446 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | -0.017988 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.017487 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.013410 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | 0.024000 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.014941 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.009252 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.021269 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.011283 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | 0.012281 |
| 4 3 1 3 | 1 1 4 1 | 13 126 | 17513 | -0.007800 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | 0.017988 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.011957 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.011003 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | -0.013446 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | -0.017988 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.012173 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.024347 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.017644 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.017988 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.010666 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.023240 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.010500 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.013396 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | 0.008540 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | 0.017988 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | -0.007854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.196219
Printed all double excitations greater than 0.007741
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= 0.613082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.610453 16.611270
2 0.613129 16.684086
Converged root to diff. -0.000047 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.490966766317911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6582 %
Double Excitation Contribution : 4.3418 %
||T1||/||T2|| : 4.6938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.688514 |
| 3 2 | 1 2 | 31 | | 0.688514 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060925 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052349 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060925 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195610
Printed all double excitations greater than 0.041674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8700 %
Double Excitation Contribution : 4.1300 %
||T1||/||T2|| : 4.8180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.686143 |
| 3 2 | 1 2 | 31 | | -0.686143 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.049580 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.049580 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.049580 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.049580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195826
Printed all double excitations greater than 0.040645
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.610453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.610455 16.611333
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 -459.493640391688132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6582 %
Double Excitation Contribution : 4.3418 %
||T1||/||T2|| : 4.6938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.688514 |
| 3 2 | 1 2 | 31 | | 0.688514 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060925 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052349 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060925 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195610
Printed all double excitations greater than 0.041674
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37460
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= 0.631474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5933518088 16.1459240420
2 0.6145737740 16.7234030902
3 0.6314225870 17.1818826142
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.510743862905542
@@ 4 2 -459.489521897726036
@@ 4 3 -459.472673084727035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9966 %
Double Excitation Contribution (+/-): 0.1721 % / 0.8313 %
||T1||/||T2|| : 9.9326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.693050 |
| 3 2 | 1 2 | 31 | | 0.693050 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.023105 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.023105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198994
Printed all double excitations greater than 0.020034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7275 %
Double Excitation Contribution (+/-): 0.1924 % / 1.0801 %
||T1||/||T2|| : 8.8081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.698344 |
| 3 2 | 1 2 | 31 | | -0.698344 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.029100 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.029100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2215 %
Double Excitation Contribution (+/-): 0.1221 % / 0.6564 %
||T1||/||T2|| : 11.2894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.691832 |
| 3 2 | 2 2 | 32 | | 0.691832 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.017876 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.017876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199220
Printed all double excitations greater than 0.017647
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= 0.631423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593352 16.145924
2 0.614574 16.723403
3 0.631423 17.181883
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 -459.472673064980199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9966 %
Double Excitation Contribution (+/-): 0.1721 % / 0.8313 %
||T1||/||T2|| : 9.9326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.693050 |
| 3 2 | 1 2 | 31 | | 0.693050 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.023105 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.023105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198994
Printed all double excitations greater than 0.020034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7275 %
Double Excitation Contribution (+/-): 0.1924 % / 1.0801 %
||T1||/||T2|| : 8.8081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.698344 |
| 3 2 | 1 2 | 31 | | -0.698344 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.029100 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.029100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2215 %
Double Excitation Contribution (+/-): 0.1221 % / 0.6564 %
||T1||/||T2|| : 11.2894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.691832 |
| 3 2 | 2 2 | 32 | | 0.691832 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.017876 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.017876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199220
Printed all double excitations greater than 0.017647
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= 0.614574
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593353 16.145969
2 0.614575 16.723426
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.489521039834358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9966 %
Double Excitation Contribution (+/-): 0.1721 % / 0.8313 %
||T1||/||T2|| : 9.9326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.693050 |
| 3 2 | 1 2 | 31 | | 0.693050 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.023105 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.023105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198994
Printed all double excitations greater than 0.020034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7275 %
Double Excitation Contribution (+/-): 0.1924 % / 1.0801 %
||T1||/||T2|| : 8.8081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.698344 |
| 3 2 | 1 2 | 31 | | -0.698344 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.029100 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.029100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022561
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.593353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593385 16.146822
Converged root to diff. -0.000031 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.510710876417079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9982 %
Double Excitation Contribution (+/-): 0.1718 % / 0.8300 %
||T1||/||T2|| : 9.9407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.693057 |
| 3 2 | 1 2 | 31 | | 0.693057 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.023073 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.023073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198996
Printed all double excitations greater than 0.020018
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -459.8315127071
Total MP2 energy: -460.0780776057
Total CC2 energy: -460.0788262065
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5780491 | 15.72952 | 126867.104 | 96.23 |
| ^1A1 | 2 | 0.6172557 | 16.79638 | 135471.976 | 97.99 |
| ^1A1 | 3 | 0.6608596 | 17.98290 | 145041.916 | 97.25 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5542098 | 15.08082 | 121634.992 | 99.28 |
| ^3A1 | 2 | 0.5788829 | 15.75221 | 127050.112 | 99.14 |
| ^3A1 | 3 | 0.5911247 | 16.08532 | 129736.864 | 99.49 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3913354 | 10.64878 | 85888.192 | 97.21 |
| ^1B1 | 2 | 0.4907753 | 13.35467 | 107712.724 | 97.78 |
| ^1B1 | 3 | 0.5930993 | 16.13905 | 130170.246 | 97.28 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3803318 | 10.34935 | 83473.173 | 99.15 |
| ^3B1 | 2 | 0.4470535 | 12.16495 | 98116.907 | 99.47 |
| ^3B1 | 3 | 0.5767300 | 15.69362 | 126577.604 | 99.24 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3913354 | 10.64878 | 85888.192 | 97.21 |
| ^1B2 | 2 | 0.4907753 | 13.35467 | 107712.724 | 97.78 |
| ^1B2 | 3 | 0.5930993 | 16.13905 | 130170.246 | 97.28 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3803318 | 10.34935 | 83473.173 | 99.15 |
| ^3B2 | 2 | 0.4470535 | 12.16495 | 98116.907 | 99.47 |
| ^3B2 | 3 | 0.5767300 | 15.69362 | 126577.604 | 99.24 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6172559 | 16.79639 | 135472.006 | 97.57 |
| ^1A2 | 2 | 0.6200462 | 16.87232 | 136084.412 | 97.69 |
| ^1A2 | 3 | 0.6683665 | 18.18718 | 146689.500 | 97.94 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5978658 | 16.26876 | 131216.370 | 99.37 |
| ^3A2 | 2 | 0.6218463 | 16.92130 | 136479.486 | 99.27 |
| ^3A2 | 3 | 0.6356962 | 17.29817 | 139519.185 | 99.53 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.5007771422
2 ^1A1 -459.4615704591
3 ^1A1 -459.4179666065
1 ^3A1 -459.5246164000
2 ^3A1 -459.4999432958
3 ^3A1 -459.4877015526
1 ^1B1 -459.6874908043
2 ^1B1 -459.5880509214
3 ^1B1 -459.4857269209
1 ^3B1 -459.6984944424
2 ^3B1 -459.6317726805
3 ^3B1 -459.5020962029
1 ^1B2 -459.6874908043
2 ^1B2 -459.5880509214
3 ^1B2 -459.4857269209
1 ^3B2 -459.6984944424
2 ^3B2 -459.6317726805
3 ^3B2 -459.5020962029
1 ^1A2 -459.4615703239
2 ^1A2 -459.4587799951
3 ^1A2 -459.4104596595
1 ^3A2 -459.4809604307
2 ^3A2 -459.4569799081
3 ^3A2 -459.4431300218
Total SCF energy: -459.8315127071
Total RSTAR energy: -460.0788262065
Total CCSD energy: -460.0960640415
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5717987 | 15.55943 | 125495.299 | 94.58 |
| ^1A1 | 2 | 0.6123199 | 16.66207 | 134388.686 | 96.91 |
| ^1A1 | 3 | 0.6529024 | 17.76638 | 143295.511 | 95.37 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5505316 | 14.98073 | 120827.719 | 98.94 |
| ^3A1 | 2 | 0.5748310 | 15.64195 | 126160.814 | 98.92 |
| ^3A1 | 3 | 0.5873074 | 15.98145 | 128899.075 | 99.25 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3896773 | 10.60366 | 85524.287 | 96.42 |
| ^1B1 | 2 | 0.4863737 | 13.23490 | 106746.696 | 96.65 |
| ^1B1 | 3 | 0.5878643 | 15.99660 | 129021.306 | 95.97 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3787876 | 10.30733 | 83134.264 | 98.97 |
| ^3B1 | 2 | 0.4440179 | 12.08234 | 97450.661 | 99.26 |
| ^3B1 | 3 | 0.5726929 | 15.58377 | 125691.566 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3896773 | 10.60366 | 85524.287 | 96.42 |
| ^1B2 | 2 | 0.4863737 | 13.23490 | 106746.696 | 96.65 |
| ^1B2 | 3 | 0.5878643 | 15.99660 | 129021.306 | 95.97 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3787876 | 10.30733 | 83134.264 | 98.97 |
| ^3B2 | 2 | 0.4440179 | 12.08234 | 97450.661 | 99.26 |
| ^3B2 | 3 | 0.5726929 | 15.58377 | 125691.566 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6123198 | 16.66207 | 134388.665 | 96.25 |
| ^1A2 | 2 | 0.6148310 | 16.73040 | 134939.807 | 96.44 |
| ^1A2 | 3 | 0.6609620 | 17.98569 | 145064.391 | 96.57 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5947313 | 16.18346 | 130528.429 | 99.14 |
| ^3A2 | 2 | 0.6160464 | 16.76347 | 135206.550 | 98.92 |
| ^3A2 | 3 | 0.6314741 | 17.18328 | 138592.536 | 99.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.5242653825
2 ^1A1 -459.4837441277
3 ^1A1 -459.4431616452
1 ^3A1 -459.5455324414
2 ^3A1 -459.5212330705
3 ^3A1 -459.5087566347
1 ^1B1 -459.7063867129
2 ^1B1 -459.6096903024
3 ^1B1 -459.5081997100
1 ^3B1 -459.7172764604
2 ^3B1 -459.6520461547
3 ^3B1 -459.5233711233
1 ^1B2 -459.7063867129
2 ^1B2 -459.6096903024
3 ^1B2 -459.5081997100
1 ^3B2 -459.7172764604
2 ^3B2 -459.6520461547
3 ^3B2 -459.5233711233
1 ^1A2 -459.4837442220
2 ^1A2 -459.4812330382
3 ^1A2 -459.4351020373
1 ^3A2 -459.5013327546
2 ^3A2 -459.4800176641
3 ^3A2 -459.4645899800
Total SCF energy: -459.8315127071
Total RSTAR energy: -460.0960640415
Total CC3 energy: -460.1040956717
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5691946 | 15.48857 | 124923.781 | 93.27 |
| ^1A1 | 2 | 0.6104582 | 16.61141 | 133980.079 | 96.42 |
| ^1A1 | 3 | 0.6510712 | 17.71655 | 142893.607 | 94.53 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5492473 | 14.94578 | 120545.837 | 98.67 |
| ^3A1 | 2 | 0.5735405 | 15.60683 | 125877.584 | 98.73 |
| ^3A1 | 3 | 0.5869149 | 15.97077 | 128812.932 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3878513 | 10.55397 | 85123.513 | 95.80 |
| ^1B1 | 2 | 0.4850929 | 13.20005 | 106465.577 | 96.27 |
| ^1B1 | 3 | 0.5857586 | 15.93930 | 128559.161 | 95.31 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3773657 | 10.26864 | 82822.193 | 98.78 |
| ^3B1 | 2 | 0.4435722 | 12.07021 | 97352.845 | 99.18 |
| ^3B1 | 3 | 0.5711567 | 15.54196 | 125354.408 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3878513 | 10.55397 | 85123.513 | 95.80 |
| ^1B2 | 2 | 0.4850929 | 13.20005 | 106465.577 | 96.27 |
| ^1B2 | 3 | 0.5857586 | 15.93930 | 128559.161 | 95.31 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3773657 | 10.26864 | 82822.193 | 98.78 |
| ^3B2 | 2 | 0.4435722 | 12.07021 | 97352.845 | 99.18 |
| ^3B2 | 3 | 0.5711567 | 15.54196 | 125354.408 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6104553 | 16.61133 | 133979.446 | 95.66 |
| ^1A2 | 2 | 0.6131289 | 16.68409 | 134566.239 | 95.87 |
| ^1A2 | 3 | 0.6603823 | 17.96992 | 144937.171 | 96.26 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5933848 | 16.14682 | 130232.908 | 99.00 |
| ^3A2 | 2 | 0.6145746 | 16.72343 | 134883.540 | 98.73 |
| ^3A2 | 3 | 0.6314226 | 17.18188 | 138581.243 | 99.22 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.5349010404
2 ^1A1 -459.4936375099
3 ^1A1 -459.4530244868
1 ^3A1 -459.5548484177
2 ^3A1 -459.5305551943
3 ^3A1 -459.5171807641
1 ^1B1 -459.7162444041
2 ^1B1 -459.6190028051
3 ^1B1 -459.5183370276
1 ^3B1 -459.7267299927
2 ^3B1 -459.6605234667
3 ^3B1 -459.5329389577
1 ^1B2 -459.7162444041
2 ^1B2 -459.6190028051
3 ^1B2 -459.5183370276
1 ^3B2 -459.7267299927
2 ^3B2 -459.6605234667
3 ^3B2 -459.5329389577
1 ^1A2 -459.4936403917
2 ^1A2 -459.4909667663
3 ^1A2 -459.4437133257
1 ^3A2 -459.5107108764
2 ^3A2 -459.4895210398
3 ^3A2 -459.4726730650
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 3849.083 975.217
Date and time (Linux) : Thu Jan 16 09:24:01 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 4 minutes 10 seconds
Total wall time used in DALTON: 16 minutes 15 seconds
Date and time (Linux) : Thu Jan 16 09:24:01 2020
Host name : nazare094.cluster
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