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BSE-PES/Data/diatomics/HCl/TZ-FC/hcl_hcl-28.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 16 08:39:33 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
5 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 2.800
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
17 : 0.00000000 0.00000000 0.07843720 Isotope 1
1 : 0.00000000 0.00000000 -2.72156280 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 81 54
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.7215627969
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0784372031
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 1.481696 0.000000
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.481696
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.150621 0.000000 1.000000 0.000000
IC 2.150621 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 234992.18 MHz ( 7.838495 cm-1)
@ Nuclear repulsion energy : 6.071428571429 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 26 12 12 4
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H pz 6
5 H pz 9
6 H dxx 10
7 H dyy 13
8 H dzz 15
9 Cl s 16
10 Cl s 17
11 Cl s 18
12 Cl s 19
13 Cl s 20
14 Cl pz 23
15 Cl pz 26
16 Cl pz 29
17 Cl pz 32
18 Cl dxx 33
19 Cl dyy 36
20 Cl dzz 38
21 Cl dxx 39
22 Cl dyy 42
23 Cl dzz 44
24 Cl fxxz 47
25 Cl fyyz 52
26 Cl fzzz 54
Symmetry B1 ( 2)
27 H px 4
28 H px 7
29 H dxz 12
30 Cl px 21
31 Cl px 24
32 Cl px 27
33 Cl px 30
34 Cl dxz 35
35 Cl dxz 41
36 Cl fxxx 45
37 Cl fxyy 48
38 Cl fxzz 50
Symmetry B2 ( 3)
39 H py 5
40 H py 8
41 H dyz 14
42 Cl py 22
43 Cl py 25
44 Cl py 28
45 Cl py 31
46 Cl dyz 37
47 Cl dyz 43
48 Cl fxxy 46
49 Cl fyyy 51
50 Cl fyzz 53
Symmetry A2 ( 4)
51 H dxy 11
52 Cl dxy 34
53 Cl dxy 40
54 Cl fxyz 49
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -1.38813034 -3.52827518 -11.76905917
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 254779 ( 23.1% )
HERMIT - Megabytes written: 2.920
Time used in TWOINT is 0.26 seconds
Total CPU time used in HERMIT: 0.30 seconds
Total wall time used in HERMIT: 0.11 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
-104.884288 -10.685276 -8.072520 -2.445829 -0.685549
-0.301842 -0.222224 -0.158249 -0.020371
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 16 08:39:33 2020
Host name : nazare094.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 54 | 26 12 12 4
@ Number of basis functions 54 | 26 12 12 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -460.015084194 1.24D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003906
@ MULPOP H 0.11; Cl -0.11;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.080851936 2.49D-01 -6.58D-02 5 2 2 0
Virial theorem: -V/T = 1.999837
@ MULPOP H 0.16; Cl -0.16;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.085482038 7.04D-02 -4.63D-03 5 2 2 0
Virial theorem: -V/T = 2.000877
@ MULPOP H 0.16; Cl -0.16;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.086015250 2.00D-02 -5.33D-04 5 2 2 0
Virial theorem: -V/T = 2.000572
@ MULPOP H 0.18; Cl -0.18;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.086096452 4.87D-03 -8.12D-05 5 2 2 0
Virial theorem: -V/T = 2.000605
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 6 -460.086101095 1.31D-03 -4.64D-06 5 2 2 0
Virial theorem: -V/T = 2.000607
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 7 -460.086101327 1.91D-04 -2.33D-07 5 2 2 0
Virial theorem: -V/T = 2.000610
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 8 -460.086101334 3.83D-05 -6.36D-09 5 2 2 0
Virial theorem: -V/T = 2.000609
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 9 -460.086101334 4.07D-06 -2.11D-10 5 2 2 0
Virial theorem: -V/T = 2.000610
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 10 -460.086101334 5.95D-07 -1.42D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.086101333928 5.95D-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 -104.85828935 -10.57803119 -8.04472147 -1.08536100 -0.58018245
0.07758218 0.30747596 0.37361475 0.51681437 0.66247397
0.84001598 1.38237900 1.46708825 1.77182895 1.96336517
2.23740884 2.24805270 2.36410621 2.97624766 3.46932392
4.13610585 4.52658534 4.71010209 4.90062164 5.93553938
2 B1 -8.04300799 -0.47088709 0.43437136 0.56551736 1.00328918
1.73287987 2.22819602 2.41216746 2.46817465 3.85397263
4.10801102 4.36513645
3 B2 -8.04300799 -0.47088709 0.43437136 0.56551736 1.00328918
1.73287987 2.22819602 2.41216746 2.46817465 3.85397263
4.10801102 4.36513645
4 A2 0.66247397 2.23740884 2.36410621 3.46932392
E(LUMO) : 0.07758218 au (symmetry 1)
- E(HOMO) : -0.47088709 au (symmetry 2)
------------------------------------------
gap : 0.54846928 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.114 0.029
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.086101333928
@ Nuclear repulsion: 6.071428571429
@ Electronic energy: -466.157529905357
@ Final gradient norm: 0.000000595349
Date and time (Linux) : Thu Jan 16 08:39:33 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s -0.0000 0.0005 0.0011 -0.2413 -0.5914 -0.5554 0.0383
2 H :s 0.0000 0.0001 -0.0010 0.0475 0.0152 0.2244 -1.6733
3 H :s 0.0000 0.0002 -0.0003 0.0759 0.1153 -1.2397 1.3216
4 H :pz 0.0000 0.0001 0.0001 -0.0073 -0.0086 0.0154 -0.0088
5 H :pz 0.0000 0.0002 -0.0004 -0.0158 -0.0331 -0.0072 0.0519
6 H :dxx -0.0000 -0.0000 0.0000 -0.0003 0.0016 -0.0118 0.0697
7 H :dyy -0.0000 -0.0000 0.0000 -0.0003 0.0016 -0.0118 0.0697
8 H :dzz 0.0000 0.0000 -0.0001 -0.0027 -0.0020 -0.0143 0.0702
9 Cl :s -1.0000 -0.0007 -0.0001 0.0013 -0.0013 -0.0120 0.0004
10 Cl :s 0.0001 0.9947 -0.0041 0.0136 -0.0023 -0.0703 0.0200
11 Cl :s 0.0004 -0.0117 0.0024 -0.9246 0.2236 0.1128 0.0577
12 Cl :s -0.0000 0.0048 0.0010 -0.0041 -0.0042 -0.0988 -0.2020
13 Cl :s -0.0002 -0.0025 -0.0007 0.0048 0.1342 1.1611 0.5517
14 Cl :pz 0.0000 -0.0043 -1.0065 -0.0047 -0.0185 0.1427 0.1270
15 Cl :pz -0.0001 -0.0020 -0.0247 0.0391 0.7032 -0.0097 0.2504
16 Cl :pz -0.0000 0.0001 0.0087 0.0004 0.0125 -0.2071 -0.1889
17 Cl :pz 0.0000 0.0012 0.0112 -0.0087 -0.0435 -0.8248 -0.4580
18 Cl :dxx -0.0001 0.0011 -0.0005 -0.0006 0.0080 -0.0017 -0.0102
19 Cl :dyy -0.0001 0.0011 -0.0005 -0.0006 0.0080 -0.0017 -0.0102
20 Cl :dzz -0.0001 0.0016 -0.0001 -0.0074 -0.0202 -0.0317 -0.0788
21 Cl :dxx -0.0000 0.0022 -0.0001 -0.0017 0.0009 -0.0839 -0.0910
22 Cl :dyy -0.0000 0.0022 -0.0001 -0.0017 0.0009 -0.0839 -0.0910
23 Cl :dzz -0.0000 0.0017 0.0000 -0.0070 -0.0311 -0.1052 -0.2514
24 Cl :fxxz 0.0000 0.0002 0.0020 -0.0011 -0.0019 -0.0235 -0.0244
25 Cl :fyyz 0.0000 0.0002 0.0020 -0.0011 -0.0019 -0.0235 -0.0244
26 Cl :fzzz 0.0000 0.0002 0.0018 0.0017 0.0052 -0.0244 -0.0172
Orbital 8 9 10 11 12 13 14
1 H :s -0.0772 -0.3590 0.0000 -0.4016 1.6477 0.4134 4.7262
2 H :s 0.3011 -0.0862 -0.0000 1.3485 -0.0720 0.1563 -5.2557
3 H :s -0.6061 2.0838 -0.0000 -0.1731 0.8100 -0.4677 -1.5910
4 H :pz -0.0016 -0.0324 -0.0000 0.0236 -0.1236 -0.0137 0.1132
5 H :pz 0.0924 0.2489 -0.0000 -0.5469 2.0632 0.3761 -0.5250
6 H :dxx -0.0098 0.0030 -0.0050 -0.0558 0.0732 0.0139 0.3062
7 H :dyy -0.0098 0.0030 0.0050 -0.0558 0.0732 0.0139 0.3062
8 H :dzz -0.0130 0.0187 -0.0000 -0.0462 0.1315 0.0477 0.3636
9 Cl :s -0.0200 0.0524 0.0000 0.0079 -0.0002 0.2133 0.0108
10 Cl :s -0.0478 0.3080 0.0000 0.0284 -0.0775 1.8003 0.0932
11 Cl :s -0.3472 0.7903 0.0000 0.0510 -0.4570 4.8820 0.2765
12 Cl :s -1.3350 0.9810 -0.0000 0.3828 0.6724 -2.5721 -0.2926
13 Cl :s 5.8465 -5.8047 -0.0000 -1.5616 -3.8478 4.5988 1.3207
14 Cl :pz -0.5041 -1.0981 -0.0000 -0.6632 0.5146 -0.3239 2.3968
15 Cl :pz -2.0643 -4.3745 -0.0000 -2.3524 2.1660 -0.8501 7.5412
16 Cl :pz 0.7076 1.5262 0.0000 0.9406 -0.6460 0.5450 -3.7790
17 Cl :pz 1.2884 3.7712 0.0000 1.5887 0.4055 0.3469 -3.8591
18 Cl :dxx -0.2140 0.1274 -0.0819 0.1150 0.1250 -0.4851 -0.0838
19 Cl :dyy -0.2140 0.1274 0.0819 0.1150 0.1250 -0.4851 -0.0838
20 Cl :dzz -0.2124 0.1601 -0.0000 -0.0561 0.0982 -0.4409 0.0740
21 Cl :dxx -0.9736 0.7833 -0.4464 0.5109 0.7914 -1.7944 -0.2258
22 Cl :dyy -0.9736 0.7833 0.4464 0.5109 0.7914 -1.7944 -0.2258
23 Cl :dzz -1.0207 0.7274 -0.0000 -0.1080 -0.3601 -2.0468 -0.1326
24 Cl :fxxz 0.0786 0.1579 0.0031 0.1115 -0.0355 0.0865 -0.3905
25 Cl :fyyz 0.0786 0.1579 -0.0031 0.1115 -0.0355 0.0865 -0.3905
26 Cl :fzzz 0.0822 0.1729 0.0000 0.0858 -0.0145 0.0852 -0.5192
Orbital 15
1 H :s 4.7517
2 H :s -7.0269
3 H :s -0.9820
4 H :pz 0.0437
5 H :pz -1.8156
6 H :dxx 0.3225
7 H :dyy 0.3225
8 H :dzz 0.3113
9 Cl :s -0.0204
10 Cl :s -0.1903
11 Cl :s -0.5625
12 Cl :s 0.6253
13 Cl :s -1.0054
14 Cl :pz -4.2813
15 Cl :pz -14.0493
16 Cl :pz 6.3854
17 Cl :pz 5.4020
18 Cl :dxx 0.0437
19 Cl :dyy 0.0437
20 Cl :dzz 0.1635
21 Cl :dxx 0.3511
22 Cl :dyy 0.3511
23 Cl :dzz 1.2603
24 Cl :fxxz 0.6619
25 Cl :fyyz 0.6619
26 Cl :fzzz 0.6875
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px -0.0000 -0.0033 -0.0004 0.0397 -0.0909 0.0161 0.0522
2 H :px -0.0000 -0.0214 -0.0367 -0.5039 1.1134 -0.0734 0.0831
3 H :dxz 0.0000 -0.0030 -0.0021 0.0019 -0.0077 -0.0064 0.1403
4 Cl :px -1.0057 0.0099 1.2904 -0.0957 0.0792 3.8718 -0.0561
5 Cl :px -0.0175 -0.9401 5.0742 -0.3159 0.2294 12.2266 -0.2114
6 Cl :px 0.0084 -0.0146 -1.8083 0.1344 -0.1104 -5.9788 0.0825
7 Cl :px 0.0084 -0.0428 -3.3847 0.3763 -0.4761 -5.3849 0.0643
8 Cl :dxz 0.0005 0.0033 0.0027 0.1426 0.1306 0.0032 -1.0789
9 Cl :dxz -0.0002 0.0097 0.0275 0.6270 0.7430 -0.0297 0.8425
10 Cl :fxxx 0.0013 -0.0007 -0.2023 0.0138 -0.0146 -0.7091 -0.0581
11 Cl :fxyy 0.0013 -0.0007 -0.2023 0.0138 -0.0146 -0.7091 -0.0581
12 Cl :fxzz 0.0012 -0.0054 -0.1996 0.0132 0.0051 -0.7168 0.2875
Orbital 8 9 10 11 12
1 H :px 0.0000 0.0941 1.1567 -0.5686 0.0949
2 H :px -0.0000 -0.4319 -0.5741 0.7451 -0.1114
3 H :dxz -0.0000 0.2120 0.3980 1.0084 -0.2081
4 Cl :px 0.0000 -0.0582 -0.3863 -0.9283 -2.8556
5 Cl :px 0.0000 -0.2420 -1.3443 -3.5675 -11.8802
6 Cl :px -0.0000 0.0742 0.5757 1.2771 3.5808
7 Cl :px -0.0000 0.2357 0.6709 1.3114 4.8173
8 Cl :dxz 0.0000 0.6415 -0.0044 -0.1027 0.0116
9 Cl :dxz -0.0000 -0.5720 0.0550 0.5141 -0.0852
10 Cl :fxxx -0.2041 -0.1140 0.1264 0.3413 1.0212
11 Cl :fxyy 0.6124 -0.1140 0.1264 0.3413 1.0212
12 Cl :fxzz -0.0000 0.5266 -0.1009 -0.0856 1.0947
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py -0.0000 -0.0033 -0.0004 0.0397 -0.0909 0.0161 0.0522
2 H :py -0.0000 -0.0214 -0.0367 -0.5039 1.1134 -0.0734 0.0831
3 H :dyz 0.0000 -0.0030 -0.0021 0.0019 -0.0077 -0.0064 0.1403
4 Cl :py -1.0057 0.0099 1.2904 -0.0957 0.0792 3.8718 -0.0561
5 Cl :py -0.0175 -0.9401 5.0742 -0.3159 0.2294 12.2266 -0.2114
6 Cl :py 0.0084 -0.0146 -1.8083 0.1344 -0.1104 -5.9788 0.0825
7 Cl :py 0.0084 -0.0428 -3.3847 0.3763 -0.4761 -5.3849 0.0643
8 Cl :dyz 0.0005 0.0033 0.0027 0.1426 0.1306 0.0032 -1.0789
9 Cl :dyz -0.0002 0.0097 0.0275 0.6270 0.7430 -0.0297 0.8425
10 Cl :fxxy 0.0013 -0.0007 -0.2023 0.0138 -0.0146 -0.7091 -0.0581
11 Cl :fyyy 0.0013 -0.0007 -0.2023 0.0138 -0.0146 -0.7091 -0.0581
12 Cl :fyzz 0.0012 -0.0054 -0.1996 0.0132 0.0051 -0.7168 0.2875
Orbital 8 9 10 11 12
1 H :py 0.0000 0.0941 1.1567 -0.5686 0.0949
2 H :py -0.0000 -0.4319 -0.5741 0.7451 -0.1114
3 H :dyz -0.0000 0.2120 0.3980 1.0084 -0.2081
4 Cl :py 0.0000 -0.0582 -0.3863 -0.9283 -2.8556
5 Cl :py 0.0000 -0.2420 -1.3443 -3.5675 -11.8802
6 Cl :py -0.0000 0.0742 0.5757 1.2771 3.5808
7 Cl :py -0.0000 0.2357 0.6709 1.3114 4.8173
8 Cl :dyz 0.0000 0.6415 -0.0044 -0.1027 0.0116
9 Cl :dyz -0.0000 -0.5720 0.0550 0.5141 -0.0852
10 Cl :fxxy 0.6124 -0.1140 0.1264 0.3413 1.0212
11 Cl :fyyy -0.2041 -0.1140 0.1264 0.3413 1.0212
12 Cl :fyzz 0.0000 0.5266 -0.1009 -0.0856 1.0947
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy 0.0101 0.0454 -0.1608 0.9943
2 Cl :dxy 0.1638 -1.2319 -0.0639 0.0920
3 Cl :dxy 0.8927 0.8623 0.0653 -0.1454
4 Cl :fxyz -0.0062 -0.0357 0.9708 0.2559
Total CPU time used in SIRIUS : 0.15 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Thu Jan 16 08:39:33 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8583
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5780
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0447
Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0430
Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0430
In total frozen-core per symmetry-class: 3 1 1 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster MP2 energy : -460.2924311798915937
Iter. 1: Coupled cluster CC2 energy : -460.2924062401075957
Iter. 2: Coupled cluster CC2 energy : -460.2931492589033837
Iter. 3: Coupled cluster CC2 energy : -460.2932332862011435
Iter. 4: Coupled cluster CC2 energy : -460.2932294657836110
Iter. 5: Coupled cluster CC2 energy : -460.2932288638898513
Iter. 6: Coupled cluster CC2 energy : -460.2932291103763305
Iter. 7: Coupled cluster CC2 energy : -460.2932291058188525
CC2 energy converged to within 0.10D-07 is -460.293229105819
Final 2-norm of the CC vector function: 2.85266595D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0861013339
Total MP2 energy: -460.2924311799
Total CC2 energy: -460.2932291058
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4491
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 43
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4116050749 11.2003438350
2 0.6030349554 16.4094158627
3 0.6125035677 16.6670699114
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.881624030951343
@@ 1 2 -459.690194150444938
@@ 1 3 -459.680725538089973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1047 %
Double Excitation Contribution : 2.8953 %
||T1||/||T2|| : 5.7913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.957294 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.036745 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.053746 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.041936 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | 0.035914 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.039019 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.039019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.197083
Printed all double excitations greater than 0.034031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6419 %
Double Excitation Contribution : 2.3581 %
||T1||/||T2|| : 6.4348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.689268 |
| 3 3 | 1 1 | 53 | | -0.689263 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.041253 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.041251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197628
Printed all double excitations greater than 0.030712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9115 %
Double Excitation Contribution : 3.0885 %
||T1||/||T2|| : 5.6016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | 0.865051 |
| 1 1 | 3 2 | 24 | | 0.227004 |
| 2 2 | 2 1 | 44 | | -0.256280 |
| 3 3 | 2 1 | 54 | | -0.256287 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.044987 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.050126 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | 0.036417 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | 0.036417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.196887
Printed all double excitations greater than 0.035148
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8920
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 43
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2793290219 7.6009293356
2 0.5524651899 15.0333425461
3 0.5596519586 15.2289044685
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.013900083931617
@@ 1 2 -459.740763915877153
@@ 1 3 -459.733577147249264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4716 %
Double Excitation Contribution (+/-): 0.1428 % / 0.3856 %
||T1||/||T2|| : 13.7204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.933522 |
| 1 1 | 2 2 | 23 | | 0.281749 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.015779 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.018251 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.016559 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.016559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.199471
Printed all double excitations greater than 0.014538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4238 %
Double Excitation Contribution (+/-): 0.2082 % / 0.3680 %
||T1||/||T2|| : 13.1354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.663477 |
| 3 3 | 1 1 | 53 | | 0.663448 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.016785 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.016778 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.023563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.199423
Printed all double excitations greater than 0.015182
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3163 %
Double Excitation Contribution (+/-): 0.1980 % / 0.4857 %
||T1||/||T2|| : 12.0529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | -0.255997 |
| 1 1 | 2 2 | 23 | | 0.877436 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.019154 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.017004 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.017148 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.017005 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.017148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9149
Printed all single excitations greater than 0.199315
Printed all double excitations greater than 0.016537
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2378664238 6.4726746486
2 0.4788789467 13.0309590091
3 0.5536195737 15.0647549253
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.055362682022349
@@ 2 2 -459.814350159103640
@@ 2 3 -459.739609532147995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2070 %
Double Excitation Contribution : 3.7930 %
||T1||/||T2|| : 5.0363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.954351 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.093206 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.039521 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.045947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.196170
Printed all double excitations greater than 0.038951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1320 %
Double Excitation Contribution : 3.8680 %
||T1||/||T2|| : 4.9853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.940806 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.082934 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.049574 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.069530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.196094
Printed all double excitations greater than 0.039334
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9357 %
Double Excitation Contribution : 3.0643 %
||T1||/||T2|| : 5.6244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 23 | | 0.964241 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.067754 |
| 2 1 1 1 | 6 13 1 2 | 6 34 | 1491 | 0.036549 |
| 1 1 2 1 | 18 10 1 2 | 38 31 | 1388 | -0.035244 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.048332 |
| 1 3 2 3 | 5 5 1 1 | 25 57 | 2545 | -0.036549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.196912
Printed all double excitations greater than 0.035010
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2154162881 5.8617753792
2 0.4593165401 12.4986388480
3 0.5368053179 14.6072157519
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.077812817767835
@@ 2 2 -459.833912565670005
@@ 2 3 -459.756423787899109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0263 %
Double Excitation Contribution (+/-): 0.2086 % / 0.7651 %
||T1||/||T2|| : 10.0848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.957203 |
| 1 2 | 2 1 | 22 | | 0.214255 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.039016 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.025513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.199024
Printed all double excitations greater than 0.019735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8627 %
Double Excitation Contribution (+/-): 0.3371 % / 0.8003 %
||T1||/||T2|| : 9.3234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.924183 |
| 1 2 | 3 1 | 23 | | 0.263930 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.035470 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.038114 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.023712 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.024483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.198859
Printed all double excitations greater than 0.021329
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0572 %
Double Excitation Contribution (+/-): 0.2635 % / 0.6793 %
||T1||/||T2|| : 10.2502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | -0.244286 |
| 1 2 | 3 1 | 23 | | 0.954152 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.020551 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.020300 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.025658 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.023625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199055
Printed all double excitations greater than 0.019420
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2378664238 6.4726746486
2 0.4788789467 13.0309590091
3 0.5536195737 15.0647549253
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.055362682022349
@@ 3 2 -459.814350159103640
@@ 3 3 -459.739609532147995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2070 %
Double Excitation Contribution : 3.7930 %
||T1||/||T2|| : 5.0363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.954351 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.045947 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.093206 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.039521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.196170
Printed all double excitations greater than 0.038951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1320 %
Double Excitation Contribution : 3.8680 %
||T1||/||T2|| : 4.9853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.940806 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.049574 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.082934 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.069530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.196094
Printed all double excitations greater than 0.039334
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9357 %
Double Excitation Contribution : 3.0643 %
||T1||/||T2|| : 5.6244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | 0.964241 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 16 2 2 | 16 37 | 1636 | -0.035244 |
| 1 1 3 1 | 4 7 1 2 | 28 28 | 1243 | -0.036549 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.048332 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.067754 |
| 1 1 3 1 | 5 18 1 2 | 29 39 | 1739 | -0.036549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.196912
Printed all double excitations greater than 0.035010
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2154162881 5.8617753792
2 0.4593165401 12.4986388480
3 0.5368053179 14.6072157519
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.077812817767835
@@ 3 2 -459.833912565670005
@@ 3 3 -459.756423787899053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0263 %
Double Excitation Contribution (+/-): 0.2086 % / 0.7651 %
||T1||/||T2|| : 10.0848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.957203 |
| 1 3 | 2 1 | 26 | | 0.214255 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.025513 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.039016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.199024
Printed all double excitations greater than 0.019735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8627 %
Double Excitation Contribution (+/-): 0.3371 % / 0.8003 %
||T1||/||T2|| : 9.3234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.924183 |
| 1 3 | 3 1 | 27 | | 0.263930 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.023712 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.035470 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.038114 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.024483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.198859
Printed all double excitations greater than 0.021329
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0572 %
Double Excitation Contribution (+/-): 0.2635 % / 0.6793 %
||T1||/||T2|| : 10.2502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.244286 |
| 1 3 | 3 1 | 27 | | 0.954152 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.020551 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.020300 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.023625 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.025658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199055
Printed all double excitations greater than 0.019420
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3789
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6030351256 16.4094204937
2 0.6048685749 16.4593111889
3 0.6496524028 17.6779411367
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.690193980261085
@@ 4 2 -459.688360530891600
@@ 4 3 -459.643576702976986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2375 %
Double Excitation Contribution : 2.7625 %
||T1||/||T2|| : 5.9329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.687849 |
| 3 2 | 1 1 | 9 | | 0.687825 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044383 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.037945 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.037945 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197218
Printed all double excitations greater than 0.033241
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3586 %
Double Excitation Contribution : 2.6414 %
||T1||/||T2|| : 6.0711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.681969 |
| 3 2 | 1 1 | 9 | | 0.681977 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.035610 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.035610 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.035609 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.035609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.197341
Printed all double excitations greater than 0.032505
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4188 %
Double Excitation Contribution : 2.5812 %
||T1||/||T2|| : 6.1434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | 0.680177 |
| 3 2 | 2 1 | 10 | | -0.680207 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009453 |
| 3 2 1 1 | 2 1 2 1 | 12 1 | 12 | 0.007447 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009454 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.011140 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | 496 | -0.007447 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.011137 |
| 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | 0.009090 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.012488 |
| 4 2 2 1 | 1 3 1 2 | 21 13 | 561 | -0.009209 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.031329 |
| 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.013388 |
| 1 2 3 1 | 7 2 1 1 | 31 2 | 76 | -0.006553 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.031328 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.006553 |
| 1 2 3 1 | 9 2 1 2 | 33 12 | 528 | -0.013769 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.013769 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.031326 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.006552 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.013769 |
| 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | -0.009089 |
| 3 1 1 2 | 3 5 2 1 | 13 25 | 1093 | 0.009209 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.012487 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.031325 |
| 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.013387 |
| 3 1 1 2 | 2 15 1 1 | 2 35 | 1532 | -0.006553 |
| 3 1 1 2 | 2 17 2 1 | 12 37 | 1632 | -0.013769 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.020235 |
| 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.006835 |
| 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | 0.008677 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | 0.020234 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.006835 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | 0.008677 |
| 1 1 3 2 | 5 1 1 1 | 29 21 | 929 | -0.007012 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | 944 | 0.006565 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | 1032 | -0.006565 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | 0.020233 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.020233 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.006835 |
| 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.006835 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | 0.008677 |
| 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | -0.008677 |
| 1 1 3 2 | 5 9 1 1 | 29 29 | 1289 | -0.007012 |
| 1 1 3 2 | 9 9 1 1 | 33 29 | 1293 | 0.006565 |
| 1 1 3 2 | 1 13 1 1 | 25 33 | 1465 | -0.007012 |
| 1 1 3 2 | 18 13 1 1 | 42 33 | 1482 | 0.007012 |
| 1 1 3 2 | 1 17 1 1 | 25 37 | 1645 | -0.006565 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.007884 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.009508 |
| 4 1 1 1 | 1 21 1 1 | 1 21 | 2586 | -0.007606 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.017300 |
| 4 1 1 1 | 4 21 1 1 | 4 21 | 2589 | 0.008748 |
| 4 1 1 1 | 4 1 1 2 | 4 22 | 2617 | -0.007884 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | -0.011140 |
| 4 1 1 1 | 1 4 1 2 | 1 25 | 2698 | -0.010452 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.012168 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.017299 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | 2545 | -0.007528 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.009508 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.022890 |
| 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | 0.010449 |
| 3 1 2 1 | 8 1 1 2 | 16 22 | 2629 | -0.007859 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.011019 |
| 3 1 2 1 | 9 6 1 2 | 17 27 | 2770 | 0.007208 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.007310 |
| 3 1 2 1 | 6 8 1 2 | 14 29 | 2823 | -0.008545 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.011019 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.009509 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.017299 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.007884 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | 0.008882 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.008023 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | 0.022365 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.015009 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | 2607 | 0.006803 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.011441 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | 2611 | -0.007936 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.007009 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | 0.013768 |
| 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | 0.010449 |
| 2 1 3 1 | 8 1 1 2 | 26 22 | 2639 | -0.007071 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.011019 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | -0.026474 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.015481 |
| 2 1 3 1 | 1 3 1 2 | 19 24 | 2688 | -0.009481 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.008290 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.011019 |
| 2 1 3 1 | 5 11 1 2 | 23 32 | 2916 | -0.006943 |
| 2 1 3 1 | 9 11 1 2 | 27 32 | 2920 | -0.007176 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.009527 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | 3165 | 0.007528 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.009509 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | -0.008881 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.008022 |
| 4 2 1 2 | 1 1 2 1 | 5 43 | 3206 | 0.007604 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.017298 |
| 4 2 1 2 | 4 1 2 1 | 8 43 | 3209 | -0.008748 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | 3231 | 0.007935 |
| 4 2 1 2 | 4 2 2 1 | 8 44 | 3237 | -0.007884 |
| 4 2 1 2 | 2 3 1 1 | 2 45 | 3259 | 0.007858 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.011018 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.007009 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | 0.026473 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.015480 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | 0.011139 |
| 4 2 1 2 | 1 5 2 1 | 5 47 | 3318 | 0.009480 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.008289 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.007309 |
| 4 2 1 2 | 4 9 2 1 | 8 51 | 3433 | 0.008545 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | -0.013767 |
| 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | -0.010449 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | -0.022362 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.015008 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | 3227 | -0.006803 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.011440 |
| 2 2 3 2 | 2 2 1 1 | 20 44 | 3249 | 0.007070 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.011018 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.022889 |
| 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | -0.010449 |
| 2 2 3 2 | 5 4 1 1 | 23 46 | 3308 | 0.010451 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.012167 |
| 2 2 3 2 | 3 7 1 1 | 21 49 | 3390 | -0.007208 |
| 4 3 1 3 | 3 3 1 1 | 3 55 | 3540 | 0.007176 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.011019 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.011018 |
| 2 3 3 3 | 9 2 1 1 | 27 54 | 3536 | 0.006943 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.009526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.197402
Printed all double excitations greater than 0.006427
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7550
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5821525513 15.8411767414
2 0.6068356297 16.5128374719
3 0.6221962489 16.9308211837
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.711076554547674
@@ 4 2 -459.686393476123612
@@ 4 3 -459.671032856885120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2648 %
Double Excitation Contribution (+/-): 0.1958 % / 0.5394 %
||T1||/||T2|| : 11.6200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.683909 |
| 3 2 | 1 1 | 9 | | 0.683905 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 12 1 | (-) 12 | -0.009697 |
| 3 2 1 1 | 1 2 2 1 | 11 2 | (-) 56 | 0.003939 |
| 3 2 1 1 | 2 1 1 2 | 2 11 | (+) 452 | -0.005479 |
| 3 2 1 1 | 2 1 1 2 | 2 11 | (-) 452 | -0.003939 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | (+) 496 | 0.005479 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | (-) 496 | 0.009697 |
| 4 2 2 1 | 1 1 1 1 | 21 1 | (-) 21 | 0.004672 |
| 4 2 2 1 | 2 1 1 1 | 22 1 | (-) 22 | 0.005517 |
| 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | -0.003806 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.006823 |
| 1 2 3 1 | 1 1 1 1 | 25 1 | (-) 25 | -0.010973 |
| 1 2 3 1 | 2 1 1 1 | 26 1 | (-) 26 | 0.006023 |
| 1 2 3 1 | 18 1 1 1 | 42 1 | (+) 42 | -0.007814 |
| 1 2 3 1 | 18 1 1 1 | 42 1 | (-) 42 | 0.013960 |
| 1 2 3 1 | 19 1 1 1 | 43 1 | (-) 43 | -0.004273 |
| 1 2 3 1 | 18 1 1 2 | 42 11 | (-) 492 | -0.003781 |
| 3 1 1 2 | 1 1 1 1 | 1 21 | (+) 901 | -0.007814 |
| 3 1 1 2 | 1 1 1 1 | 1 21 | (-) 901 | -0.013960 |
| 3 1 1 2 | 1 1 2 1 | 11 21 | (-) 911 | 0.003780 |
| 3 1 1 2 | 1 2 1 1 | 1 22 | (-) 946 | 0.004273 |
| 3 1 1 2 | 1 5 1 1 | 1 25 | (-) 1081 | -0.004671 |
| 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | 0.003807 |
| 3 1 1 2 | 1 6 1 1 | 1 26 | (-) 1126 | -0.005517 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.006823 |
| 3 1 1 2 | 1 9 1 1 | 1 29 | (-) 1261 | -0.010973 |
| 3 1 1 2 | 1 10 1 1 | 1 30 | (-) 1306 | -0.006023 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | (-) 923 | -0.006505 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | 0.004956 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | 0.004191 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | (+) 1282 | -0.006300 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | (+) 1283 | -0.012797 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | (-) 1283 | -0.009810 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | (+) 1284 | 0.005598 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | 0.003921 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | 0.004192 |
| 1 1 3 2 | 1 7 1 1 | 25 27 | (-) 1195 | -0.009810 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | (-) 1212 | 0.006505 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | 0.003921 |
| 1 1 3 2 | 2 9 1 1 | 26 29 | (-) 1286 | 0.004277 |
| 1 1 3 2 | 1 10 1 1 | 25 30 | (-) 1330 | 0.004277 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.016570 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.004904 |
| 4 1 1 1 | 3 6 2 2 | 7 27 | (-) 2760 | 0.004900 |
| 4 1 1 1 | 1 20 1 2 | 1 41 | (+) 3146 | 0.006246 |
| 4 1 1 1 | 1 20 1 2 | 1 41 | (-) 3146 | 0.008080 |
| 4 1 1 1 | 4 20 1 2 | 4 41 | (+) 3149 | -0.004860 |
| 4 1 1 1 | 4 20 1 2 | 4 41 | (-) 3149 | 0.003475 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (+) 2543 | -0.010804 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.013631 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | (+) 2545 | -0.008213 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | 0.008350 |
| 3 1 2 1 | 9 19 1 1 | 17 19 | (+) 2546 | -0.006318 |
| 3 1 2 1 | 9 19 1 1 | 17 19 | (-) 2546 | 0.008640 |
| 3 1 2 1 | 2 20 1 1 | 10 20 | (-) 2567 | -0.005418 |
| 3 1 2 1 | 4 20 1 1 | 12 20 | (-) 2569 | -0.003998 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.013426 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (+) 3163 | -0.010806 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.013633 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.013427 |
| 3 1 2 1 | 6 21 1 2 | 14 42 | (-) 3187 | -0.005215 |
| 3 1 2 1 | 8 21 1 2 | 16 42 | (-) 3189 | 0.004993 |
| 2 1 3 1 | 3 18 1 1 | 21 18 | (+) 2522 | -0.003434 |
| 2 1 3 1 | 3 18 1 1 | 21 18 | (-) 2522 | 0.007577 |
| 2 1 3 1 | 4 18 1 1 | 22 18 | (+) 2523 | 0.004071 |
| 2 1 3 1 | 5 18 1 1 | 23 18 | (+) 2524 | 0.006387 |
| 2 1 3 1 | 5 18 1 1 | 23 18 | (-) 2524 | -0.005521 |
| 2 1 3 1 | 6 18 1 1 | 24 18 | (+) 2525 | -0.004711 |
| 2 1 3 1 | 6 18 1 1 | 24 18 | (-) 2525 | 0.004485 |
| 2 1 3 1 | 7 18 1 1 | 25 18 | (+) 2526 | -0.006246 |
| 2 1 3 1 | 7 18 1 1 | 25 18 | (-) 2526 | -0.008080 |
| 2 1 3 1 | 10 18 1 1 | 28 18 | (+) 2529 | -0.004859 |
| 2 1 3 1 | 10 18 1 1 | 28 18 | (-) 2529 | 0.003475 |
| 2 1 3 1 | 2 20 1 1 | 20 20 | (+) 2577 | 0.008641 |
| 2 1 3 1 | 2 20 1 1 | 20 20 | (-) 2577 | -0.005215 |
| 2 1 3 1 | 4 20 1 1 | 22 20 | (-) 2579 | 0.004994 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | 0.005907 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.005871 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005366 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | 0.005275 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | -0.007182 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.005037 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.005333 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.003829 |
| 2 1 3 1 | 7 5 1 2 | 25 26 | (-) 2750 | 0.003787 |
| 2 1 3 1 | 7 19 1 2 | 25 40 | (+) 3142 | -0.003434 |
| 2 1 3 1 | 7 19 1 2 | 25 40 | (-) 3142 | 0.007576 |
| 2 1 3 1 | 8 19 1 2 | 26 40 | (+) 3143 | 0.004071 |
| 2 1 3 1 | 9 19 1 2 | 27 40 | (+) 3144 | 0.006387 |
| 2 1 3 1 | 9 19 1 2 | 27 40 | (-) 3144 | -0.005521 |
| 2 1 3 1 | 10 19 1 2 | 28 40 | (+) 3145 | -0.004711 |
| 2 1 3 1 | 10 19 1 2 | 28 40 | (-) 3145 | 0.004485 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | (+) 3165 | -0.008213 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | 0.008350 |
| 2 1 3 1 | 3 20 1 2 | 21 41 | (+) 3166 | -0.006318 |
| 2 1 3 1 | 3 20 1 2 | 21 41 | (-) 3166 | 0.008639 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.016570 |
| 2 1 3 1 | 6 21 1 2 | 24 42 | (-) 3197 | -0.005418 |
| 2 1 3 1 | 8 21 1 2 | 26 42 | (-) 3199 | -0.003998 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | 0.005275 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | -0.007182 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.005037 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.005333 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.003830 |
| 4 2 1 2 | 1 7 1 1 | 1 49 | (+) 3370 | -0.008641 |
| 4 2 1 2 | 1 7 1 1 | 1 49 | (-) 3370 | 0.004900 |
| 3 2 2 2 | 3 7 1 1 | 11 49 | (-) 3380 | 0.003787 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | 0.005907 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.005871 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005365 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.004904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.199263
Printed all double excitations greater than 0.003430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1446 %
Double Excitation Contribution (+/-): 0.2027 % / 0.6526 %
||T1||/||T2|| : 10.7662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.690093 |
| 3 2 | 1 1 | 9 | | -0.690092 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.021321 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.021321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.199143
Printed all double excitations greater than 0.018497
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3196 %
Double Excitation Contribution (+/-): 0.1787 % / 0.5017 %
||T1||/||T2|| : 12.0816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | 0.678940 |
| 3 2 | 2 1 | 10 | | 0.678997 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004588 |
| 3 2 1 1 | 2 1 2 1 | 12 1 | (-) 12 | 0.003834 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | 0.004589 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005503 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | (-) 496 | -0.003833 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005502 |
| 4 2 2 1 | 1 1 1 1 | 21 1 | (-) 21 | -0.003790 |
| 4 2 2 1 | 1 2 1 1 | 21 2 | (-) 66 | 0.003918 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.003635 |
| 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | 0.007011 |
| 4 2 2 1 | 1 3 1 2 | 21 13 | (-) 561 | 0.004531 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | (-) 70 | -0.008670 |
| 1 2 3 1 | 2 2 1 1 | 26 2 | (-) 71 | 0.003332 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | -0.005974 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.014591 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | (-) 520 | 0.003472 |
| 1 2 3 1 | 5 2 1 2 | 29 12 | (-) 524 | -0.003881 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | -0.006296 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | -0.005974 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.014590 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | 0.006297 |
| 3 1 1 2 | 1 5 1 1 | 1 25 | (-) 1081 | 0.003795 |
| 3 1 1 2 | 2 5 1 1 | 2 25 | (-) 1082 | -0.003919 |
| 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | -0.007005 |
| 3 1 1 2 | 3 5 2 1 | 13 25 | (-) 1093 | -0.004531 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.003636 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | (-) 1262 | -0.008669 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | (-) 1272 | 0.003473 |
| 3 1 1 2 | 2 10 1 1 | 2 30 | (-) 1307 | -0.003331 |
| 3 1 1 2 | 2 13 2 1 | 12 33 | (-) 1452 | 0.003881 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | (-) 921 | -0.004900 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | -0.009316 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | -0.010275 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | (-) 1282 | -0.003465 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | (+) 1284 | -0.004121 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | -0.004457 |
| 4 1 2 2 | 2 17 1 1 | 22 37 | (+) 1642 | 0.003596 |
| 1 1 3 2 | 9 1 1 1 | 33 21 | (-) 933 | -0.004435 |
| 1 1 3 2 | 1 3 1 1 | 25 23 | (-) 1015 | 0.004268 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | -0.010271 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | (-) 1122 | 0.004897 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | (-) 1150 | -0.003463 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | -0.004459 |
| 1 1 3 2 | 5 9 1 1 | 29 29 | (-) 1289 | 0.003467 |
| 1 1 3 2 | 9 9 1 1 | 33 29 | (-) 1293 | -0.003313 |
| 1 1 3 2 | 20 9 1 1 | 44 29 | (-) 1304 | 0.004267 |
| 1 1 3 2 | 1 13 1 1 | 25 33 | (+) 1465 | -0.003891 |
| 1 1 3 2 | 1 13 1 1 | 25 33 | (-) 1465 | 0.003467 |
| 1 1 3 2 | 1 17 1 1 | 25 37 | (-) 1645 | 0.003312 |
| 1 1 3 2 | 2 17 1 1 | 26 37 | (+) 1646 | 0.003791 |
| 1 1 3 2 | 18 17 1 1 | 42 37 | (-) 1662 | -0.004434 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.004448 |
| 4 1 1 1 | 1 21 1 1 | 1 21 | (-) 2586 | -0.003663 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (+) 2588 | -0.006667 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | -0.008570 |
| 4 1 1 1 | 4 21 1 1 | 4 21 | (-) 2589 | 0.004305 |
| 4 1 1 1 | 4 1 1 2 | 4 22 | (-) 2617 | -0.003918 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | (-) 2670 | -0.005163 |
| 4 1 1 1 | 1 4 1 2 | 1 25 | (-) 2698 | -0.005121 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.004705 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | -0.003753 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | -0.004078 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | 0.005846 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | 0.011444 |
| 3 1 2 1 | 6 1 1 2 | 14 22 | (-) 2627 | 0.004054 |
| 3 1 2 1 | 8 1 1 2 | 16 22 | (-) 2629 | -0.003356 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.003984 |
| 3 1 2 1 | 9 6 1 2 | 17 27 | (-) 2770 | 0.003651 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.003495 |
| 3 1 2 1 | 6 8 1 2 | 14 29 | (-) 2823 | -0.003544 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | -0.004079 |
| 2 1 3 1 | 1 20 1 1 | 19 20 | (+) 2576 | -0.003379 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | 0.004244 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.003884 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | (+) 2605 | -0.013778 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | 0.010293 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.007727 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | 0.007016 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | -0.005885 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | 0.005376 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | (+) 2611 | 0.003438 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | (-) 2611 | -0.003888 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | 0.006567 |
| 2 1 3 1 | 6 1 1 2 | 24 22 | (-) 2637 | 0.004566 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.004284 |
| 2 1 3 1 | 8 1 1 2 | 26 22 | (-) 2639 | -0.003423 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.005494 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | 0.007864 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | -0.012203 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.004847 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.007140 |
| 2 1 3 1 | 1 3 1 2 | 19 24 | (-) 2688 | -0.003455 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.003883 |
| 2 1 3 1 | 5 11 1 2 | 23 32 | (-) 2916 | -0.003450 |
| 2 1 3 1 | 9 11 1 2 | 27 32 | (-) 2920 | -0.003464 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.003566 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | -0.003755 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.004447 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | 0.004244 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.003885 |
| 4 2 1 2 | 1 1 2 1 | 5 43 | (-) 3206 | -0.003663 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (+) 3208 | 0.006666 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.008569 |
| 4 2 1 2 | 4 1 2 1 | 8 43 | (-) 3209 | 0.004305 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | (+) 3231 | 0.003438 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | (-) 3231 | -0.003888 |
| 4 2 1 2 | 4 2 2 1 | 8 44 | (-) 3237 | 0.003918 |
| 4 2 1 2 | 2 3 1 1 | 2 45 | (-) 3259 | -0.003355 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.003983 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | 0.007863 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | -0.012202 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.004846 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.007139 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | (-) 3290 | -0.005163 |
| 4 2 1 2 | 1 5 2 1 | 5 47 | (-) 3318 | -0.003455 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.003883 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.003494 |
| 4 2 1 2 | 4 9 2 1 | 8 51 | (-) 3433 | -0.003544 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | -0.005846 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | 0.006567 |
| 3 2 2 2 | 10 2 1 1 | 18 44 | (-) 3247 | 0.004567 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | (+) 3225 | -0.013771 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | 0.010289 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.007725 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | 0.007016 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | -0.005888 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | 0.005376 |
| 2 2 3 2 | 2 2 1 1 | 20 44 | (-) 3249 | -0.003422 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.005493 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | 0.011444 |
| 2 2 3 2 | 10 2 1 1 | 28 44 | (-) 3257 | 0.004055 |
| 2 2 3 2 | 5 4 1 1 | 23 46 | (+) 3308 | 0.003380 |
| 2 2 3 2 | 5 4 1 1 | 23 46 | (-) 3308 | -0.005122 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.004283 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.004705 |
| 2 2 3 2 | 3 7 1 1 | 21 49 | (-) 3390 | 0.003650 |
| 4 3 1 3 | 3 3 1 1 | 3 55 | (-) 3540 | -0.003463 |
| 2 3 3 3 | 9 2 1 1 | 27 54 | (-) 3536 | -0.003449 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.003566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.003300
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster RSTAR energy : -460.2932291058188525
Iter. 1: Coupled cluster CCSD energy : -460.3081910663737517
Iter. 2: Coupled cluster CCSD energy : -460.3132754486695717
Iter. 3: Coupled cluster CCSD energy : -460.3132679143151904
Iter. 4: Coupled cluster CCSD energy : -460.3132936082888591
Iter. 5: Coupled cluster CCSD energy : -460.3132946169028514
Iter. 6: Coupled cluster CCSD energy : -460.3132951501281127
Iter. 7: Coupled cluster CCSD energy : -460.3132955345374171
Iter. 8: Coupled cluster CCSD energy : -460.3132954781291346
Iter. 9: Coupled cluster CCSD energy : -460.3132954480469152
Iter. 10: Coupled cluster CCSD energy : -460.3132954368710443
Iter. 11: Coupled cluster CCSD energy : -460.3132954363666727
CCSD energy converged to within 0.10D-07 is -460.313295436367
Final 2-norm of the CC vector function: 1.81636533D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0861013339
Total RSTAR energy: -460.2932291058
Total CCSD energy: -460.3132954364
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4491
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4089001954 11.1267403197
2 0.5973476501 16.2546564131
3 0.6069795013 16.5167524177
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.904395240999918
@@ 1 2 -459.715947786292816
@@ 1 3 -459.706315935056011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3696 %
Double Excitation Contribution : 4.6304 %
||T1||/||T2|| : 4.5383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.945113 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.085067 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.051575 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | -0.044242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.195315
Printed all double excitations greater than 0.043037
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2768 %
Double Excitation Contribution : 3.7232 %
||T1||/||T2|| : 5.0852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.684212 |
| 3 3 | 1 1 | 53 | | -0.684212 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.050220 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.050220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.196242
Printed all double excitations greater than 0.038591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5205 %
Double Excitation Contribution : 5.4795 %
||T1||/||T2|| : 4.1533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | 0.850145 |
| 1 1 | 3 2 | 24 | | 0.230573 |
| 2 2 | 2 1 | 44 | | -0.260537 |
| 3 3 | 2 1 | 54 | | -0.260538 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.055791 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.095255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.194443
Printed all double excitations greater than 0.046817
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8920
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2776850574 7.5561947864
2 0.5499359171 14.9645175305
3 0.5574058648 15.1677851468
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.035610378960655
@@ 1 2 -459.763359519288088
@@ 1 3 -459.755889571609657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2550 %
Double Excitation Contribution (+/-): 0.1499 % / 0.5952 %
||T1||/||T2|| : 11.5422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.931804 |
| 1 1 | 2 2 | 23 | | 0.283649 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.018430 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.022850 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.019167 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.019167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199254
Printed all double excitations greater than 0.017263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1898 %
Double Excitation Contribution (+/-): 0.2365 % / 0.5737 %
||T1||/||T2|| : 11.0643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.657961 |
| 3 3 | 1 1 | 53 | | 0.657954 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.021734 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.021734 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.026042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9314
Printed all single excitations greater than 0.199188
Printed all double excitations greater than 0.018003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0363 %
Double Excitation Contribution (+/-): 0.2014 % / 0.7623 %
||T1||/||T2|| : 10.1376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | -0.255636 |
| 1 1 | 2 2 | 23 | | 0.864824 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.024893 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.019975 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.019684 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.019684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9028
Printed all single excitations greater than 0.199034
Printed all double excitations greater than 0.019633
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2319510944 6.3117103482
2 0.4758329974 12.9480745125
3 0.5490953238 14.9416438244
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.081344341944259
@@ 2 2 -459.837462438951150
@@ 2 3 -459.764200112544358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4051 %
Double Excitation Contribution : 6.5949 %
||T1||/||T2|| : 3.7634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.937098 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.141836 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.060663 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.059139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.193293
Printed all double excitations greater than 0.051361
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6388 %
Double Excitation Contribution : 5.3612 %
||T1||/||T2|| : 4.2015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.924687 |
| 1 2 | 3 1 | 23 | | 0.201394 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.100094 |
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | -0.048530 |
| 1 1 2 1 | 2 9 1 2 | 22 30 | 1327 | -0.046513 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.074338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.194565
Printed all double excitations greater than 0.046308
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5853 %
Double Excitation Contribution : 4.4147 %
||T1||/||T2|| : 4.6531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 23 | | 0.952460 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.051332 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.080374 |
| 2 1 1 1 | 6 13 1 2 | 6 34 | 1491 | 0.042733 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.051751 |
| 1 3 2 3 | 5 5 1 1 | 25 57 | 2545 | -0.042733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.195535
Printed all double excitations greater than 0.042022
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2119699403 5.7679954869
2 0.4571423246 12.4394754327
3 0.5333789828 14.5139804313
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.101325496050833
@@ 2 2 -459.856153111789638
@@ 2 3 -459.779916453537624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4910 %
Double Excitation Contribution (+/-): 0.1733 % / 1.3357 %
||T1||/||T2|| : 8.0789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.952179 |
| 1 2 | 2 1 | 22 | | 0.222757 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.060274 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.029190 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.028217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198485
Printed all double excitations greater than 0.024568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5996 %
Double Excitation Contribution (+/-): 0.2829 % / 1.1176 %
||T1||/||T2|| : 8.3909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.200230 |
| 1 2 | 2 1 | 22 | | 0.913648 |
| 1 2 | 3 1 | 23 | | 0.286532 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.030762 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.049250 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.025260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198595
Printed all double excitations greater than 0.023668
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7391 %
Double Excitation Contribution (+/-): 0.2319 % / 1.0290 %
||T1||/||T2|| : 8.8493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | -0.264967 |
| 1 2 | 3 1 | 23 | | 0.945697 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.034913 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.030248 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.026499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198735
Printed all double excitations greater than 0.022458
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2319510944 6.3117103482
2 0.4758329974 12.9480745125
3 0.5490953238 14.9416438244
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.081344341944259
@@ 3 2 -459.837462438951150
@@ 3 3 -459.764200112544358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4051 %
Double Excitation Contribution : 6.5949 %
||T1||/||T2|| : 3.7634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.937098 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.059139 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.141836 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.060663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.193293
Printed all double excitations greater than 0.051361
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6388 %
Double Excitation Contribution : 5.3612 %
||T1||/||T2|| : 4.2015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.924687 |
| 1 3 | 3 1 | 27 | | 0.201394 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.100094 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | -0.048530 |
| 1 1 3 1 | 21 14 1 2 | 45 35 | 1575 | -0.046513 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.074338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.194565
Printed all double excitations greater than 0.046308
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5853 %
Double Excitation Contribution : 4.4147 %
||T1||/||T2|| : 4.6531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | 0.952460 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 7 1 2 | 28 28 | 1243 | -0.042733 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.051332 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.051751 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.080374 |
| 1 1 3 1 | 5 18 1 2 | 29 39 | 1739 | -0.042733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.195535
Printed all double excitations greater than 0.042022
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2119699403 5.7679954869
2 0.4571423246 12.4394754327
3 0.5333789828 14.5139804313
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.101325496050833
@@ 3 2 -459.856153111789638
@@ 3 3 -459.779916453537624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4910 %
Double Excitation Contribution (+/-): 0.1733 % / 1.3357 %
||T1||/||T2|| : 8.0789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.952179 |
| 1 3 | 2 1 | 26 | | 0.222757 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.028217 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.060274 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.029190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198485
Printed all double excitations greater than 0.024568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5996 %
Double Excitation Contribution (+/-): 0.2829 % / 1.1176 %
||T1||/||T2|| : 8.3909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.200230 |
| 1 3 | 2 1 | 26 | | 0.913648 |
| 1 3 | 3 1 | 27 | | 0.286532 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.030762 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.049250 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.025260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198595
Printed all double excitations greater than 0.023668
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7391 %
Double Excitation Contribution (+/-): 0.2319 % / 1.0290 %
||T1||/||T2|| : 8.8493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.264967 |
| 1 3 | 3 1 | 27 | | 0.945697 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.034913 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.026499 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.030248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198735
Printed all double excitations greater than 0.022458
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3789
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5973478214 16.2546610738
2 0.5986858957 16.2910719302
3 0.6419886980 17.4694011211
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.715947615015352
@@ 4 2 -459.714609540622007
@@ 4 3 -459.671306738317412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6697 %
Double Excitation Contribution : 4.3303 %
||T1||/||T2|| : 4.7003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.682049 |
| 3 2 | 1 1 | 9 | | 0.682050 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.055870 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.044251 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.044251 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.055870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.195622
Printed all double excitations greater than 0.041619
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8624 %
Double Excitation Contribution : 4.1376 %
||T1||/||T2|| : 4.8134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.675979 |
| 3 2 | 1 1 | 9 | | 0.675978 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.041578 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.041578 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.041578 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.041578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.195819
Printed all double excitations greater than 0.040682
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6614 %
Double Excitation Contribution : 4.3386 %
||T1||/||T2|| : 4.6956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | 0.672720 |
| 3 2 | 2 1 | 10 | | -0.672750 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.010449 |
| 3 2 1 1 | 2 1 2 1 | 12 1 | 12 | 0.008612 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.010449 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.011072 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | 496 | -0.008612 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.011070 |
| 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | 0.009375 |
| 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | -0.009375 |
| 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | 0.012689 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.015393 |
| 4 2 2 1 | 1 3 1 2 | 21 13 | 561 | -0.014791 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.039669 |
| 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.018355 |
| 1 2 3 1 | 7 2 1 1 | 31 2 | 76 | -0.009509 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.039669 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009509 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | 0.009062 |
| 1 2 3 1 | 9 2 1 2 | 33 12 | 528 | -0.016937 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.009062 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.016937 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.039668 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.009061 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009508 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.016937 |
| 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | -0.012689 |
| 3 1 1 2 | 3 5 2 1 | 13 25 | 1093 | 0.014790 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.015392 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.039668 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.009061 |
| 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.018354 |
| 3 1 1 2 | 2 15 1 1 | 2 35 | 1532 | -0.009508 |
| 3 1 1 2 | 2 17 2 1 | 12 37 | 1632 | -0.016937 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.037795 |
| 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.012688 |
| 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | 0.015102 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | 0.037795 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.012687 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | 0.015101 |
| 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | -0.009292 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | 0.037794 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.037794 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.012687 |
| 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.012687 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | 0.015101 |
| 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | -0.015101 |
| 1 1 3 2 | 3 9 1 1 | 27 29 | 1287 | -0.009292 |
| 1 1 3 2 | 1 11 1 1 | 25 31 | 1375 | -0.009291 |
| 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | 0.009291 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.010846 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.012132 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.011268 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.026878 |
| 4 1 1 1 | 4 21 1 1 | 4 21 | 2589 | 0.013779 |
| 4 1 1 1 | 4 1 1 2 | 4 22 | 2617 | -0.010846 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | -0.012423 |
| 4 1 1 1 | 1 4 1 2 | 1 25 | 2698 | -0.008993 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.011775 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.026877 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | 2545 | -0.009625 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.012132 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.030903 |
| 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | 0.010103 |
| 3 1 2 1 | 8 1 1 2 | 16 22 | 2629 | -0.009579 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.015852 |
| 3 1 2 1 | 6 8 1 2 | 14 29 | 2823 | -0.009655 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.015851 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.012131 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.026877 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.010846 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | 0.013926 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.012256 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | 0.020243 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.014988 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.011622 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | 2611 | -0.009914 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.010299 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | 0.013695 |
| 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | 0.010103 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.015852 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | -0.029666 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.016499 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.015852 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.010750 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | 3165 | 0.009625 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.012131 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.011268 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | -0.013926 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.012256 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.026877 |
| 4 2 1 2 | 4 1 2 1 | 8 43 | 3209 | -0.013778 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | 3231 | 0.009913 |
| 4 2 1 2 | 4 2 2 1 | 8 44 | 3237 | -0.010846 |
| 4 2 1 2 | 2 3 1 1 | 2 45 | 3259 | 0.009579 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.015851 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.010298 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | 0.029664 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.016499 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | 0.012423 |
| 4 2 1 2 | 4 9 2 1 | 8 51 | 3433 | 0.009655 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | -0.013694 |
| 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | -0.010103 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | -0.020242 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.014988 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.011621 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.015851 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.030902 |
| 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | -0.010103 |
| 2 2 3 2 | 5 4 1 1 | 23 46 | 3308 | 0.008992 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.011775 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.015851 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.015851 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.010750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.195613
Printed all double excitations greater than 0.008332
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7550
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5782156970 15.7340494866
2 0.6000422034 16.3279789385
3 0.6172656376 16.7966524255
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.735079739393143
@@ 4 2 -459.713253232980833
@@ 4 3 -459.696029798725817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9755 %
Double Excitation Contribution (+/-): 0.1860 % / 0.8385 %
||T1||/||T2|| : 9.8289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.682515 |
| 3 2 | 1 1 | 9 | | 0.682515 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 12 1 | (-) 12 | -0.011333 |
| 3 2 1 1 | 3 1 2 1 | 13 1 | (-) 13 | -0.004110 |
| 3 2 1 1 | 1 2 2 1 | 11 2 | (-) 56 | 0.005948 |
| 3 2 1 1 | 2 1 1 2 | 2 11 | (+) 452 | -0.005413 |
| 3 2 1 1 | 2 1 1 2 | 2 11 | (-) 452 | -0.005948 |
| 3 2 1 1 | 3 1 2 2 | 13 11 | (-) 463 | 0.004523 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | (+) 496 | 0.005413 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | (-) 496 | 0.011333 |
| 3 2 1 1 | 1 3 1 2 | 1 13 | (-) 541 | 0.004110 |
| 3 2 1 1 | 1 3 2 2 | 11 13 | (-) 551 | -0.004523 |
| 4 2 2 1 | 1 1 1 1 | 21 1 | (-) 21 | 0.006143 |
| 4 2 2 1 | 2 1 1 1 | 22 1 | (-) 22 | 0.007363 |
| 4 2 2 1 | 1 1 1 2 | 21 11 | (-) 471 | 0.004293 |
| 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | -0.005412 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.008379 |
| 1 2 3 1 | 1 1 1 1 | 25 1 | (-) 25 | -0.012187 |
| 1 2 3 1 | 2 1 1 1 | 26 1 | (-) 26 | 0.007435 |
| 1 2 3 1 | 18 1 1 1 | 42 1 | (+) 42 | -0.007438 |
| 1 2 3 1 | 18 1 1 1 | 42 1 | (-) 42 | 0.017146 |
| 1 2 3 1 | 19 1 1 1 | 43 1 | (-) 43 | -0.005808 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.004671 |
| 1 2 3 1 | 18 1 1 2 | 42 11 | (-) 492 | -0.004970 |
| 3 1 1 2 | 1 1 1 1 | 1 21 | (+) 901 | -0.007438 |
| 3 1 1 2 | 1 1 1 1 | 1 21 | (-) 901 | -0.017146 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.004671 |
| 3 1 1 2 | 1 1 2 1 | 11 21 | (-) 911 | 0.004970 |
| 3 1 1 2 | 1 2 1 1 | 1 22 | (-) 946 | 0.005808 |
| 3 1 1 2 | 1 5 1 1 | 1 25 | (-) 1081 | -0.006143 |
| 3 1 1 2 | 1 5 2 1 | 11 25 | (-) 1091 | -0.004293 |
| 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | 0.005412 |
| 3 1 1 2 | 1 6 1 1 | 1 26 | (-) 1126 | -0.007363 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.008379 |
| 3 1 1 2 | 1 9 1 1 | 1 29 | (-) 1261 | -0.012187 |
| 3 1 1 2 | 1 10 1 1 | 1 30 | (-) 1306 | -0.007435 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | (-) 923 | -0.006961 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | 0.005093 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | 0.007144 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | (+) 1282 | -0.006891 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | (+) 1283 | -0.012898 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | (-) 1283 | -0.013555 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | (+) 1284 | 0.006028 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | 0.005475 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | 0.007144 |
| 1 1 3 2 | 1 7 1 1 | 25 27 | (-) 1195 | -0.013555 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | (-) 1212 | 0.006961 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | 0.005475 |
| 1 1 3 2 | 2 9 1 1 | 26 29 | (-) 1286 | 0.006087 |
| 1 1 3 2 | 1 10 1 1 | 25 30 | (-) 1330 | 0.006087 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.019517 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.005388 |
| 4 1 1 1 | 3 6 2 2 | 7 27 | (-) 2760 | 0.004440 |
| 4 1 1 1 | 1 20 1 2 | 1 41 | (+) 3146 | 0.005455 |
| 4 1 1 1 | 1 20 1 2 | 1 41 | (-) 3146 | 0.012158 |
| 4 1 1 1 | 4 20 1 2 | 4 41 | (+) 3149 | -0.004542 |
| 4 1 1 1 | 2 21 1 2 | 2 42 | (-) 3175 | 0.004160 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (+) 2543 | -0.010867 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.017786 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | (+) 2545 | -0.008413 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | 0.009395 |
| 3 1 2 1 | 9 19 1 1 | 17 19 | (+) 2546 | -0.006246 |
| 3 1 2 1 | 9 19 1 1 | 17 19 | (-) 2546 | 0.010762 |
| 3 1 2 1 | 10 19 1 1 | 18 19 | (-) 2547 | 0.004153 |
| 3 1 2 1 | 2 20 1 1 | 10 20 | (-) 2567 | -0.006223 |
| 3 1 2 1 | 4 20 1 1 | 12 20 | (-) 2569 | -0.005534 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.015049 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (+) 3163 | -0.010867 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.017786 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.015049 |
| 3 1 2 1 | 6 21 1 2 | 14 42 | (-) 3187 | -0.005288 |
| 3 1 2 1 | 8 21 1 2 | 16 42 | (-) 3189 | 0.006846 |
| 2 1 3 1 | 3 18 1 1 | 21 18 | (-) 2522 | 0.010030 |
| 2 1 3 1 | 4 18 1 1 | 22 18 | (+) 2523 | 0.004180 |
| 2 1 3 1 | 5 18 1 1 | 23 18 | (+) 2524 | 0.005923 |
| 2 1 3 1 | 5 18 1 1 | 23 18 | (-) 2524 | -0.006147 |
| 2 1 3 1 | 6 18 1 1 | 24 18 | (+) 2525 | -0.004118 |
| 2 1 3 1 | 6 18 1 1 | 24 18 | (-) 2525 | 0.005469 |
| 2 1 3 1 | 7 18 1 1 | 25 18 | (+) 2526 | -0.005455 |
| 2 1 3 1 | 7 18 1 1 | 25 18 | (-) 2526 | -0.012158 |
| 2 1 3 1 | 10 18 1 1 | 28 18 | (+) 2529 | -0.004542 |
| 2 1 3 1 | 8 19 1 1 | 26 19 | (-) 2555 | -0.004160 |
| 2 1 3 1 | 2 20 1 1 | 20 20 | (+) 2577 | 0.007559 |
| 2 1 3 1 | 2 20 1 1 | 20 20 | (-) 2577 | -0.005288 |
| 2 1 3 1 | 4 20 1 1 | 22 20 | (-) 2579 | 0.006846 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | 0.004474 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | 0.009177 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.006250 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005071 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | 0.004778 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | -0.007862 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.004578 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.005677 |
| 2 1 3 1 | 7 19 1 2 | 25 40 | (-) 3142 | 0.010030 |
| 2 1 3 1 | 8 19 1 2 | 26 40 | (+) 3143 | 0.004180 |
| 2 1 3 1 | 9 19 1 2 | 27 40 | (+) 3144 | 0.005923 |
| 2 1 3 1 | 9 19 1 2 | 27 40 | (-) 3144 | -0.006147 |
| 2 1 3 1 | 10 19 1 2 | 28 40 | (+) 3145 | -0.004118 |
| 2 1 3 1 | 10 19 1 2 | 28 40 | (-) 3145 | 0.005469 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | (+) 3165 | -0.008413 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | 0.009395 |
| 2 1 3 1 | 3 20 1 2 | 21 41 | (+) 3166 | -0.006246 |
| 2 1 3 1 | 3 20 1 2 | 21 41 | (-) 3166 | 0.010762 |
| 2 1 3 1 | 4 20 1 2 | 22 41 | (-) 3167 | -0.004153 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.019517 |
| 2 1 3 1 | 6 21 1 2 | 24 42 | (-) 3197 | -0.006223 |
| 2 1 3 1 | 8 21 1 2 | 26 42 | (-) 3199 | -0.005534 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | 0.004474 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | 0.004778 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | -0.007862 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.004578 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.005677 |
| 4 2 1 2 | 1 7 1 1 | 1 49 | (+) 3370 | -0.007559 |
| 4 2 1 2 | 1 7 1 1 | 1 49 | (-) 3370 | 0.004440 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | 0.009177 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.006250 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005071 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.005388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198973
Printed all double excitations greater than 0.004049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7050 %
Double Excitation Contribution (+/-): 0.1956 % / 1.0994 %
||T1||/||T2|| : 8.7304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.689294 |
| 3 2 | 1 1 | 9 | | -0.689294 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.026691 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.026691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198701
Printed all double excitations greater than 0.022760
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9565 %
Double Excitation Contribution (+/-): 0.1534 % / 0.8900 %
||T1||/||T2|| : 9.7383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | 0.677647 |
| 3 2 | 2 1 | 10 | | 0.677647 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | -0.020999 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | -0.020999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.198954
Printed all double excitations greater than 0.020430
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster RSTAR energy : -460.3132954363666727
Iter. 1: Coupled cluster CC3 energy : -460.3211680980922438
Iter. 2: Coupled cluster CC3 energy : -460.3215659550385794
Iter. 3: Coupled cluster CC3 energy : -460.3217219753465770
Iter. 4: Coupled cluster CC3 energy : -460.3217319402965018
Iter. 5: Coupled cluster CC3 energy : -460.3217294416909908
Iter. 6: Coupled cluster CC3 energy : -460.3217292848241300
Iter. 7: Coupled cluster CC3 energy : -460.3217292129941143
Iter. 8: Coupled cluster CC3 energy : -460.3217291342932640
Iter. 9: Coupled cluster CC3 energy : -460.3217291291711035
CC3 energy converged to within 0.10D-07 is -460.321729129171
Final 2-norm of the CC vector function: 4.01880090D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0861013339
Total RSTAR energy: -460.3132954364
Total CC3 energy: -460.3217291292
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4491
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.606980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4053945268 11.0313462265
2 0.5951370312 16.1945024128
3 0.6032404784 16.4150084280
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.916334602329812
@@ 1 2 -459.726592097998378
@@ 1 3 -459.718488650799031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5150 %
Double Excitation Contribution : 5.4850 %
||T1||/||T2|| : 4.1511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.941782 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.098868 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.055675 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | -0.049268 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.046854 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.046854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.194438
Printed all double excitations greater than 0.046840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9321 %
Double Excitation Contribution : 5.0679 %
||T1||/||T2|| : 4.3280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.681004 |
| 3 3 | 1 1 | 53 | | -0.681004 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.054518 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.054518 |
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.047463 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.047463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.194866
Printed all double excitations greater than 0.045024
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4066 %
Double Excitation Contribution : 10.5934 %
||T1||/||T2|| : 2.9051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | 0.816895 |
| 1 1 | 3 2 | 24 | | 0.206867 |
| 2 2 | 2 1 | 44 | | -0.262427 |
| 3 3 | 2 1 | 54 | | -0.262427 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.072930 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.143097 |
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.091194 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.091194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.189110
Printed all double excitations greater than 0.065095
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= 0.603240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405401 11.031509
2 0.595140 16.194570
3 0.603251 16.415292
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.718478236130466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5151 %
Double Excitation Contribution : 5.4849 %
||T1||/||T2|| : 4.1511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.941783 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.098867 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.055675 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | -0.049268 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.046854 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.046854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.194438
Printed all double excitations greater than 0.046840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9321 %
Double Excitation Contribution : 5.0679 %
||T1||/||T2|| : 4.3280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.681004 |
| 3 3 | 1 1 | 53 | | -0.681004 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.054518 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.054518 |
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.047463 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.047463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.194866
Printed all double excitations greater than 0.045024
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4065 %
Double Excitation Contribution : 10.5935 %
||T1||/||T2|| : 2.9051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | 0.816896 |
| 1 1 | 3 2 | 24 | | 0.206866 |
| 2 2 | 2 1 | 44 | | -0.262429 |
| 3 3 | 2 1 | 54 | | -0.262429 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.072932 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.143097 |
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.091193 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.091193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.189110
Printed all double excitations greater than 0.065095
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= 0.595140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405420 11.032051
2 0.595156 16.195025
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.726572899166342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5184 %
Double Excitation Contribution : 5.4816 %
||T1||/||T2|| : 4.1524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.941799 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.098826 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.055657 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | -0.049259 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.046834 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.046834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.194441
Printed all double excitations greater than 0.046826
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9558 %
Double Excitation Contribution : 5.0442 %
||T1||/||T2|| : 4.3387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.681087 |
| 3 3 | 1 1 | 53 | | -0.681087 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.054489 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.054489 |
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.046728 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.046728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.194891
Printed all double excitations greater than 0.044919
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.405420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405819 11.042905
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.405819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405819 11.042889
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.915910401444251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5871 %
Double Excitation Contribution : 5.4129 %
||T1||/||T2|| : 4.1802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.942120 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.097697 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.055368 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | -0.048938 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.046542 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.046542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.194512
Printed all double excitations greater than 0.046531
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8920
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.557406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2778827655 7.5615746973
2 0.5489965498 14.9389560472
3 0.5561639184 15.1339900669
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.043846363672174
@@ 1 2 -459.772732579347007
@@ 1 3 -459.765565210786235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1479 %
Double Excitation Contribution (+/-): 0.1718 % / 0.6802 %
||T1||/||T2|| : 10.7872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.931881 |
| 1 1 | 2 2 | 23 | | 0.282530 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.020699 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.024934 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.020799 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.020799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199146
Printed all double excitations greater than 0.018461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0380 %
Double Excitation Contribution (+/-): 0.2776 % / 0.6844 %
||T1||/||T2|| : 10.1463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.653980 |
| 3 3 | 1 1 | 53 | | 0.653973 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.025985 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.025985 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.028720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9260
Printed all single excitations greater than 0.199036
Printed all double excitations greater than 0.019617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8694 %
Double Excitation Contribution (+/-): 0.2445 % / 0.8861 %
||T1||/||T2|| : 9.3514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | -0.251690 |
| 1 1 | 2 2 | 23 | | 0.858740 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.027887 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.021396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8956
Printed all single excitations greater than 0.198866
Printed all double excitations greater than 0.021266
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= 0.556164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277883 7.561575
2 0.548996 14.938950
3 0.556164 15.133994
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 -459.765565049876614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1479 %
Double Excitation Contribution (+/-): 0.1718 % / 0.6802 %
||T1||/||T2|| : 10.7872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.931881 |
| 1 1 | 2 2 | 23 | | 0.282530 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.020699 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.024934 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.020799 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.020799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199146
Printed all double excitations greater than 0.018461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0380 %
Double Excitation Contribution (+/-): 0.2776 % / 0.6844 %
||T1||/||T2|| : 10.1463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.653979 |
| 3 3 | 1 1 | 53 | | 0.653973 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.025985 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.025985 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.028720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9260
Printed all single excitations greater than 0.199036
Printed all double excitations greater than 0.019617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8694 %
Double Excitation Contribution (+/-): 0.2445 % / 0.8861 %
||T1||/||T2|| : 9.3514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | -0.251691 |
| 1 1 | 2 2 | 23 | | 0.858743 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.027887 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.021396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8956
Printed all single excitations greater than 0.198866
Printed all double excitations greater than 0.021266
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= 0.548996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277883 7.561575
2 0.548995 14.938913
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.772734160122695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1479 %
Double Excitation Contribution (+/-): 0.1718 % / 0.6802 %
||T1||/||T2|| : 10.7872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.931881 |
| 1 1 | 2 2 | 23 | | 0.282530 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.020699 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.024934 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.020799 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.020799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199146
Printed all double excitations greater than 0.018461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0380 %
Double Excitation Contribution (+/-): 0.2776 % / 0.6844 %
||T1||/||T2|| : 10.1463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.653980 |
| 3 3 | 1 1 | 53 | | 0.653973 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.025985 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.025985 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.028720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9260
Printed all single excitations greater than 0.199036
Printed all double excitations greater than 0.019617
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278089 7.567185
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278089 7.567185
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.043640200978075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1584 %
Double Excitation Contribution (+/-): 0.1696 % / 0.6720 %
||T1||/||T2|| : 10.8547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.931903 |
| 1 1 | 2 2 | 23 | | 0.282585 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.020446 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.024733 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.020659 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.020659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.018347
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.549095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2270456513 6.1782264508
2 0.4729868781 12.8706276672
3 0.5465665724 14.8728329967
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.094683477868102
@@ 2 2 -459.848742251037834
@@ 2 3 -459.775162556816838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8078 %
Double Excitation Contribution : 8.1922 %
||T1||/||T2|| : 3.3476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.927956 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.169078 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.069504 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | -0.057493 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.063967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.191633
Printed all double excitations greater than 0.057244
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3040 %
Double Excitation Contribution : 6.6960 %
||T1||/||T2|| : 3.7329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.917966 |
| 1 2 | 3 1 | 23 | | 0.197710 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.123475 |
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | -0.056426 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.053506 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.084192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.193188
Printed all double excitations greater than 0.051753
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5787 %
Double Excitation Contribution : 5.4213 %
||T1||/||T2|| : 4.1768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 23 | | 0.947508 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.077360 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.087497 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.058403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.194503
Printed all double excitations greater than 0.046568
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= 0.546567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227051 6.178368
2 0.472987 12.870617
3 0.546569 14.872899
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.775160116575762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8079 %
Double Excitation Contribution : 8.1921 %
||T1||/||T2|| : 3.3477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.927959 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.169075 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.069503 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | -0.057493 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.063968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.191633
Printed all double excitations greater than 0.057244
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3040 %
Double Excitation Contribution : 6.6960 %
||T1||/||T2|| : 3.7329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.917970 |
| 1 2 | 3 1 | 23 | | 0.197704 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.123475 |
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | -0.056426 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.053505 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.084191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.193188
Printed all double excitations greater than 0.051753
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5796 %
Double Excitation Contribution : 5.4204 %
||T1||/||T2|| : 4.1772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 23 | | 0.947518 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.077341 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.087490 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.058395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.194504
Printed all double excitations greater than 0.046564
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= 0.472987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227231 6.183278
2 0.473065 12.872752
Converged root to diff. -0.000078 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.848664191607725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8639 %
Double Excitation Contribution : 8.1361 %
||T1||/||T2|| : 3.3602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.928297 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.168106 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.069238 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | -0.057318 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.063841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.191691
Printed all double excitations greater than 0.057048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3536 %
Double Excitation Contribution : 6.6464 %
||T1||/||T2|| : 3.7478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.918271 |
| 1 2 | 3 1 | 23 | | 0.197697 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.122585 |
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | -0.056194 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.053190 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.083798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.193239
Printed all double excitations greater than 0.051561
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227790 6.198484
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227789 6.198457
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.093940010854283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0205 %
Double Excitation Contribution : 7.9795 %
||T1||/||T2|| : 3.3959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.929240 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.165383 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.068485 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | -0.056804 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.063468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.191855
Printed all double excitations greater than 0.056496
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.533379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2086380139 5.6773291577
2 0.4551391133 12.3849652820
3 0.5309061551 14.4466913653
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.113091115246846
@@ 2 2 -459.866590015835300
@@ 2 3 -459.790822974091611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1360 %
Double Excitation Contribution (+/-): 0.2078 % / 1.6562 %
||T1||/||T2|| : 7.2559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.949747 |
| 1 2 | 2 1 | 22 | | 0.225030 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.072287 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.033324 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | 0.027381 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.031747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198127
Printed all double excitations greater than 0.027306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1959 %
Double Excitation Contribution (+/-): 0.3945 % / 1.4097 %
||T1||/||T2|| : 7.3775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.204156 |
| 1 2 | 2 1 | 22 | | 0.912501 |
| 1 2 | 3 1 | 23 | | 0.283310 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.039991 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.060689 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.026913 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.028565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198188
Printed all double excitations greater than 0.026864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2700 %
Double Excitation Contribution (+/-): 0.2879 % / 1.4421 %
||T1||/||T2|| : 7.5369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | -0.265508 |
| 1 2 | 3 1 | 23 | | 0.942979 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.060344 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.033299 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.029834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198262
Printed all double excitations greater than 0.026306
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= 0.530906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208638 5.677319
2 0.455135 12.384841
3 0.530905 14.446650
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.790824509779839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1360 %
Double Excitation Contribution (+/-): 0.2078 % / 1.6562 %
||T1||/||T2|| : 7.2559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.949749 |
| 1 2 | 2 1 | 22 | | 0.225020 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.072287 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.033324 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | 0.027381 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.031748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198127
Printed all double excitations greater than 0.027306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1958 %
Double Excitation Contribution (+/-): 0.3945 % / 1.4097 %
||T1||/||T2|| : 7.3775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.204141 |
| 1 2 | 2 1 | 22 | | 0.912511 |
| 1 2 | 3 1 | 23 | | 0.283289 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.039991 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.060689 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.026914 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.028566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198188
Printed all double excitations greater than 0.026864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2701 %
Double Excitation Contribution (+/-): 0.2879 % / 1.4421 %
||T1||/||T2|| : 7.5369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | -0.265477 |
| 1 2 | 3 1 | 23 | | 0.942988 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.060344 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.033299 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.029835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198263
Printed all double excitations greater than 0.026305
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= 0.455135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208781 5.681218
2 0.455195 12.386499
Converged root to diff. -0.000061 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.866533640721343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1488 %
Double Excitation Contribution (+/-): 0.2065 % / 1.6447 %
||T1||/||T2|| : 7.2814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.949863 |
| 1 2 | 2 1 | 22 | | 0.224858 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.071862 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.033211 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | 0.027303 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.031586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198140
Printed all double excitations greater than 0.027212
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2120 %
Double Excitation Contribution (+/-): 0.3895 % / 1.3984 %
||T1||/||T2|| : 7.4114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.203958 |
| 1 2 | 2 1 | 22 | | 0.912644 |
| 1 2 | 3 1 | 23 | | 0.283242 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.039591 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.060251 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.026758 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.028432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198204
Printed all double excitations greater than 0.026743
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209208 5.692850
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209208 5.692850
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.112520748920758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1852 %
Double Excitation Contribution (+/-): 0.2032 % / 1.6116 %
||T1||/||T2|| : 7.3553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.950164 |
| 1 2 | 2 1 | 22 | | 0.224455 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.070568 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.032841 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | 0.027054 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.031184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198177
Printed all double excitations greater than 0.026943
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.549095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2270456513 6.1782264508
2 0.4729868781 12.8706276672
3 0.5465665724 14.8728329967
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.094683477868102
@@ 3 2 -459.848742251037834
@@ 3 3 -459.775162556816838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8078 %
Double Excitation Contribution : 8.1922 %
||T1||/||T2|| : 3.3476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.927956 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.063967 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.169078 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.069504 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | -0.057493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.191633
Printed all double excitations greater than 0.057244
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3040 %
Double Excitation Contribution : 6.6960 %
||T1||/||T2|| : 3.7329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.917966 |
| 1 3 | 3 1 | 27 | | 0.197710 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.053506 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.123475 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | -0.056426 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.084192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.193188
Printed all double excitations greater than 0.051753
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5787 %
Double Excitation Contribution : 5.4213 %
||T1||/||T2|| : 4.1768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | 0.947508 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.077360 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.058403 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.087497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.194503
Printed all double excitations greater than 0.046568
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= 0.546567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227051 6.178368
2 0.472987 12.870617
3 0.546569 14.872899
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.775160116575762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8079 %
Double Excitation Contribution : 8.1921 %
||T1||/||T2|| : 3.3477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.927959 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.063968 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.169075 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.069503 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | -0.057493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.191633
Printed all double excitations greater than 0.057244
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3040 %
Double Excitation Contribution : 6.6960 %
||T1||/||T2|| : 3.7329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.917970 |
| 1 3 | 3 1 | 27 | | 0.197704 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.053505 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.123475 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | -0.056426 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.084191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.193188
Printed all double excitations greater than 0.051753
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5796 %
Double Excitation Contribution : 5.4204 %
||T1||/||T2|| : 4.1772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | 0.947518 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.077341 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.058395 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.087490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.194504
Printed all double excitations greater than 0.046564
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= 0.472987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227231 6.183278
2 0.473065 12.872752
Converged root to diff. -0.000078 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.848664191607725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8639 %
Double Excitation Contribution : 8.1361 %
||T1||/||T2|| : 3.3602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.928297 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.063841 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.168106 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.069238 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | -0.057318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.191691
Printed all double excitations greater than 0.057048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3536 %
Double Excitation Contribution : 6.6464 %
||T1||/||T2|| : 3.7478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.918271 |
| 1 3 | 3 1 | 27 | | 0.197697 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.053190 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.122585 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | -0.056194 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.083798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.193239
Printed all double excitations greater than 0.051561
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227790 6.198484
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227789 6.198457
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.093940010854283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0205 %
Double Excitation Contribution : 7.9795 %
||T1||/||T2|| : 3.3959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.929240 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.063468 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.165383 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.068485 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | -0.056804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.191855
Printed all double excitations greater than 0.056496
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.533379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2086380139 5.6773291577
2 0.4551391133 12.3849652820
3 0.5309061551 14.4466913653
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.113091115246846
@@ 3 2 -459.866590015835300
@@ 3 3 -459.790822974091611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1360 %
Double Excitation Contribution (+/-): 0.2078 % / 1.6562 %
||T1||/||T2|| : 7.2559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.949747 |
| 1 3 | 2 1 | 26 | | 0.225030 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.031747 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.072287 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.033324 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | 0.027381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198127
Printed all double excitations greater than 0.027306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1959 %
Double Excitation Contribution (+/-): 0.3945 % / 1.4097 %
||T1||/||T2|| : 7.3775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.204156 |
| 1 3 | 2 1 | 26 | | 0.912501 |
| 1 3 | 3 1 | 27 | | 0.283310 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.026913 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.039991 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.060689 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.028565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198188
Printed all double excitations greater than 0.026864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2700 %
Double Excitation Contribution (+/-): 0.2879 % / 1.4421 %
||T1||/||T2|| : 7.5369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.265508 |
| 1 3 | 3 1 | 27 | | 0.942979 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.060344 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.029834 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.033299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198262
Printed all double excitations greater than 0.026306
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= 0.530906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208638 5.677319
2 0.455135 12.384841
3 0.530905 14.446650
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.790824509779839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1360 %
Double Excitation Contribution (+/-): 0.2078 % / 1.6562 %
||T1||/||T2|| : 7.2559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.949749 |
| 1 3 | 2 1 | 26 | | 0.225020 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.031748 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.072287 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.033324 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | 0.027381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198127
Printed all double excitations greater than 0.027306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1958 %
Double Excitation Contribution (+/-): 0.3945 % / 1.4097 %
||T1||/||T2|| : 7.3775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.204141 |
| 1 3 | 2 1 | 26 | | 0.912511 |
| 1 3 | 3 1 | 27 | | 0.283289 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.026914 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.039991 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.060689 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.028566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198188
Printed all double excitations greater than 0.026864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2701 %
Double Excitation Contribution (+/-): 0.2879 % / 1.4421 %
||T1||/||T2|| : 7.5369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.265477 |
| 1 3 | 3 1 | 27 | | 0.942988 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.060344 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.029835 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.033299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198263
Printed all double excitations greater than 0.026305
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= 0.455135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208781 5.681218
2 0.455195 12.386499
Converged root to diff. -0.000061 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.866533640721343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1488 %
Double Excitation Contribution (+/-): 0.2065 % / 1.6447 %
||T1||/||T2|| : 7.2814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.949863 |
| 1 3 | 2 1 | 26 | | 0.224858 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.031586 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.071862 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.033211 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | 0.027303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198140
Printed all double excitations greater than 0.027212
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2120 %
Double Excitation Contribution (+/-): 0.3895 % / 1.3984 %
||T1||/||T2|| : 7.4114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.203958 |
| 1 3 | 2 1 | 26 | | 0.912644 |
| 1 3 | 3 1 | 27 | | 0.283242 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.026758 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.039591 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.060251 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.028432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198204
Printed all double excitations greater than 0.026743
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209208 5.692850
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209208 5.692850
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.112520748920758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1852 %
Double Excitation Contribution (+/-): 0.2032 % / 1.6116 %
||T1||/||T2|| : 7.3553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.950164 |
| 1 3 | 2 1 | 26 | | 0.224455 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.031184 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.070568 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.032841 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | 0.027054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198177
Printed all double excitations greater than 0.026943
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3789
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.641989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5950797247 16.1929430253
2 0.5968213454 16.2403349351
3 0.6290022285 17.1160213095
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.726649404438319
@@ 4 2 -459.724907783744413
@@ 4 3 -459.692726900640878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7157 %
Double Excitation Contribution : 6.2843 %
||T1||/||T2|| : 3.8617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.676704 |
| 3 2 | 1 1 | 9 | | 0.676704 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | 0.098957 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.058864 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.058864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.193614
Printed all double excitations greater than 0.050137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1272 %
Double Excitation Contribution : 4.8728 %
||T1||/||T2|| : 4.4184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.674034 |
| 3 2 | 1 1 | 9 | | 0.674034 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.046315 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.046315 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.046315 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.046315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.195066
Printed all double excitations greater than 0.044149
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.9205 %
Double Excitation Contribution : 84.0795 %
||T1||/||T2|| : 0.4351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | 0.277192 |
| 3 2 | 2 1 | 10 | | 0.277192 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.820012 |
| 4 1 2 2 | 2 5 1 1 | 22 25 | 1102 | -0.188272 |
| 4 1 2 2 | 1 6 1 1 | 21 26 | 1146 | -0.188272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.079801
Printed all double excitations greater than 0.183390
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= 0.629002
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.595102 16.193553
2 0.596833 16.240662
3 0.629544 17.130753
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= 0.629544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.595101 16.193534
2 0.596833 16.240655
3 0.629521 17.130147
Converged root to diff. 0.000022 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.692207806863621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7616 %
Double Excitation Contribution : 6.2384 %
||T1||/||T2|| : 3.8768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.676843 |
| 3 2 | 1 1 | 9 | | 0.676843 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | 0.097212 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.058851 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.058851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.193661
Printed all double excitations greater than 0.049953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1306 %
Double Excitation Contribution : 4.8694 %
||T1||/||T2|| : 4.4200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.674046 |
| 3 2 | 1 1 | 9 | | 0.674046 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.046290 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.046290 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.046290 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.046290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.195070
Printed all double excitations greater than 0.044133
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.5463 %
Double Excitation Contribution : 83.4537 %
||T1||/||T2|| : 0.4453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | 0.283062 |
| 3 2 | 2 1 | 10 | | 0.283062 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.816493 |
| 4 1 2 2 | 2 5 1 1 | 22 25 | 1102 | -0.187894 |
| 4 1 2 2 | 1 6 1 1 | 21 26 | 1146 | -0.187894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.081354
Printed all double excitations greater than 0.182706
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= 0.596833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.595153 16.194941
2 0.596865 16.241514
Converged root to diff. -0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.724864450378504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8706 %
Double Excitation Contribution : 6.1294 %
||T1||/||T2|| : 3.9134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.677210 |
| 3 2 | 1 1 | 9 | | 0.677210 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | 0.093058 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.058820 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049531 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049531 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.058820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.193774
Printed all double excitations greater than 0.049515
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1400 %
Double Excitation Contribution : 4.8600 %
||T1||/||T2|| : 4.4245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.674079 |
| 3 2 | 1 1 | 9 | | 0.674079 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.046223 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.046223 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.046223 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.046223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.195079
Printed all double excitations greater than 0.044091
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.595153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.595155 16.194993
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 -459.726574068669606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8706 %
Double Excitation Contribution : 6.1294 %
||T1||/||T2|| : 3.9134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.677210 |
| 3 2 | 1 1 | 9 | | 0.677210 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | 0.093058 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.058820 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049531 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049531 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.058820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.193774
Printed all double excitations greater than 0.049515
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7550
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.617266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5767308874 15.6936457622
2 0.5796214415 15.7723017421
3 0.5995702833 16.3151373406
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.744998241793041
@@ 4 2 -459.742107687629129
@@ 4 3 -459.722158845838976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7817 %
Double Excitation Contribution (+/-): 0.2233 % / 0.9950 %
||T1||/||T2|| : 9.0046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.683442 |
| 3 2 | 1 1 | 9 | | 0.683442 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 12 1 | (-) 12 | -0.012014 |
| 3 2 1 1 | 1 2 2 1 | 11 2 | (-) 56 | 0.006398 |
| 3 2 1 1 | 2 1 1 2 | 2 11 | (+) 452 | -0.005633 |
| 3 2 1 1 | 2 1 1 2 | 2 11 | (-) 452 | -0.006398 |
| 3 2 1 1 | 3 1 2 2 | 13 11 | (-) 463 | 0.004613 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | (+) 496 | 0.005633 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | (-) 496 | 0.012014 |
| 3 2 1 1 | 1 3 2 2 | 11 13 | (-) 551 | -0.004613 |
| 4 2 2 1 | 1 1 1 1 | 21 1 | (-) 21 | 0.006771 |
| 4 2 2 1 | 2 1 1 1 | 22 1 | (-) 22 | 0.008013 |
| 4 2 2 1 | 1 1 1 2 | 21 11 | (-) 471 | 0.005576 |
| 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | -0.006401 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.009309 |
| 1 2 3 1 | 1 1 1 1 | 25 1 | (-) 25 | -0.012855 |
| 1 2 3 1 | 2 1 1 1 | 26 1 | (-) 26 | 0.007811 |
| 1 2 3 1 | 18 1 1 1 | 42 1 | (+) 42 | -0.007741 |
| 1 2 3 1 | 18 1 1 1 | 42 1 | (-) 42 | 0.018096 |
| 1 2 3 1 | 19 1 1 1 | 43 1 | (-) 43 | -0.005863 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.004735 |
| 1 2 3 1 | 18 1 1 2 | 42 11 | (-) 492 | -0.005405 |
| 3 1 1 2 | 1 1 1 1 | 1 21 | (+) 901 | -0.007741 |
| 3 1 1 2 | 1 1 1 1 | 1 21 | (-) 901 | -0.018096 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.004735 |
| 3 1 1 2 | 1 1 2 1 | 11 21 | (-) 911 | 0.005405 |
| 3 1 1 2 | 1 2 1 1 | 1 22 | (-) 946 | 0.005863 |
| 3 1 1 2 | 1 5 1 1 | 1 25 | (-) 1081 | -0.006771 |
| 3 1 1 2 | 1 5 2 1 | 11 25 | (-) 1091 | -0.005576 |
| 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | 0.006401 |
| 3 1 1 2 | 1 6 1 1 | 1 26 | (-) 1126 | -0.008013 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.009309 |
| 3 1 1 2 | 1 9 1 1 | 1 29 | (-) 1261 | -0.012855 |
| 3 1 1 2 | 1 10 1 1 | 1 30 | (-) 1306 | -0.007811 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | (-) 923 | -0.007390 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | 0.005746 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | 0.008893 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | (+) 1282 | -0.007782 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | (+) 1283 | -0.014338 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | (-) 1283 | -0.014890 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | (+) 1284 | 0.006667 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | 0.006081 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | 0.008893 |
| 1 1 3 2 | 1 7 1 1 | 25 27 | (-) 1195 | -0.014890 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | (-) 1212 | 0.007390 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | 0.006081 |
| 1 1 3 2 | 2 9 1 1 | 26 29 | (-) 1286 | 0.006540 |
| 1 1 3 2 | 1 10 1 1 | 25 30 | (-) 1330 | 0.006540 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.021972 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.005899 |
| 4 1 1 1 | 3 6 2 2 | 7 27 | (-) 2760 | 0.004696 |
| 4 1 1 1 | 1 20 1 2 | 1 41 | (+) 3146 | 0.005758 |
| 4 1 1 1 | 1 20 1 2 | 1 41 | (-) 3146 | 0.012879 |
| 4 1 1 1 | 4 20 1 2 | 4 41 | (+) 3149 | -0.004648 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (+) 2543 | -0.012927 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.021295 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | (+) 2545 | -0.009522 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | 0.010536 |
| 3 1 2 1 | 9 19 1 1 | 17 19 | (+) 2546 | -0.006783 |
| 3 1 2 1 | 9 19 1 1 | 17 19 | (-) 2546 | 0.011890 |
| 3 1 2 1 | 10 19 1 1 | 18 19 | (-) 2547 | 0.004495 |
| 3 1 2 1 | 2 20 1 1 | 10 20 | (-) 2567 | -0.006347 |
| 3 1 2 1 | 4 20 1 1 | 12 20 | (-) 2569 | -0.005590 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.016657 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (+) 3163 | -0.012927 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.021295 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.016657 |
| 3 1 2 1 | 6 21 1 2 | 14 42 | (-) 3187 | -0.005452 |
| 3 1 2 1 | 8 21 1 2 | 16 42 | (-) 3189 | 0.006899 |
| 2 1 3 1 | 3 18 1 1 | 21 18 | (-) 2522 | 0.010777 |
| 2 1 3 1 | 4 18 1 1 | 22 18 | (+) 2523 | 0.004466 |
| 2 1 3 1 | 5 18 1 1 | 23 18 | (+) 2524 | 0.006378 |
| 2 1 3 1 | 5 18 1 1 | 23 18 | (-) 2524 | -0.006514 |
| 2 1 3 1 | 6 18 1 1 | 24 18 | (-) 2525 | 0.005723 |
| 2 1 3 1 | 7 18 1 1 | 25 18 | (+) 2526 | -0.005758 |
| 2 1 3 1 | 7 18 1 1 | 25 18 | (-) 2526 | -0.012879 |
| 2 1 3 1 | 10 18 1 1 | 28 18 | (+) 2529 | -0.004648 |
| 2 1 3 1 | 2 20 1 1 | 20 20 | (+) 2577 | 0.007887 |
| 2 1 3 1 | 2 20 1 1 | 20 20 | (-) 2577 | -0.005452 |
| 2 1 3 1 | 4 20 1 1 | 22 20 | (-) 2579 | 0.006899 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | 0.004841 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | 0.010917 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.007113 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005649 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | 0.005509 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | -0.008573 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.005296 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.006109 |
| 2 1 3 1 | 7 19 1 2 | 25 40 | (-) 3142 | 0.010777 |
| 2 1 3 1 | 8 19 1 2 | 26 40 | (+) 3143 | 0.004466 |
| 2 1 3 1 | 9 19 1 2 | 27 40 | (+) 3144 | 0.006378 |
| 2 1 3 1 | 9 19 1 2 | 27 40 | (-) 3144 | -0.006514 |
| 2 1 3 1 | 10 19 1 2 | 28 40 | (-) 3145 | 0.005723 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | (+) 3165 | -0.009522 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | 0.010536 |
| 2 1 3 1 | 3 20 1 2 | 21 41 | (+) 3166 | -0.006783 |
| 2 1 3 1 | 3 20 1 2 | 21 41 | (-) 3166 | 0.011890 |
| 2 1 3 1 | 4 20 1 2 | 22 41 | (-) 3167 | -0.004495 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.021972 |
| 2 1 3 1 | 6 21 1 2 | 24 42 | (-) 3197 | -0.006347 |
| 2 1 3 1 | 8 21 1 2 | 26 42 | (-) 3199 | -0.005590 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | 0.004841 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | 0.005509 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | -0.008573 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.005296 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.006109 |
| 4 2 1 2 | 1 7 1 1 | 1 49 | (+) 3370 | -0.007887 |
| 4 2 1 2 | 1 7 1 1 | 1 49 | (-) 3370 | 0.004696 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | 0.010917 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.007113 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005649 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.005899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198778
Printed all double excitations greater than 0.004415
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.0316 %
Double Excitation Contribution (+/-): 0.3403 % / 80.6281 %
||T1||/||T2|| : 0.4848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.294912 |
| 3 2 | 1 1 | 9 | | 0.294912 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.805930 |
| 4 1 2 2 | 2 5 1 1 | 22 25 | (-) 1102 | 0.187508 |
| 4 1 2 2 | 1 6 1 1 | 21 26 | (-) 1146 | 0.187508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.087250
Printed all double excitations greater than 0.179965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6378 %
Double Excitation Contribution (+/-): 0.2688 % / 2.0934 %
||T1||/||T2|| : 6.4291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.680718 |
| 3 2 | 1 1 | 9 | | -0.680718 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.087185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.197624
Printed all double excitations greater than 0.030739
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= 0.599570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576726 15.693502
2 0.580453 15.794927
3 0.599630 16.316751
Converged root to diff. -0.000059 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.722099545003744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7817 %
Double Excitation Contribution (+/-): 0.2233 % / 0.9950 %
||T1||/||T2|| : 9.0046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.683442 |
| 3 2 | 1 1 | 9 | | 0.683442 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 12 1 | (-) 12 | -0.012014 |
| 3 2 1 1 | 1 2 2 1 | 11 2 | (-) 56 | 0.006398 |
| 3 2 1 1 | 2 1 1 2 | 2 11 | (+) 452 | -0.005633 |
| 3 2 1 1 | 2 1 1 2 | 2 11 | (-) 452 | -0.006398 |
| 3 2 1 1 | 3 1 2 2 | 13 11 | (-) 463 | 0.004613 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | (+) 496 | 0.005633 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | (-) 496 | 0.012014 |
| 3 2 1 1 | 1 3 2 2 | 11 13 | (-) 551 | -0.004613 |
| 4 2 2 1 | 1 1 1 1 | 21 1 | (-) 21 | 0.006771 |
| 4 2 2 1 | 2 1 1 1 | 22 1 | (-) 22 | 0.008013 |
| 4 2 2 1 | 1 1 1 2 | 21 11 | (-) 471 | 0.005576 |
| 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | -0.006401 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.009309 |
| 1 2 3 1 | 1 1 1 1 | 25 1 | (-) 25 | -0.012855 |
| 1 2 3 1 | 2 1 1 1 | 26 1 | (-) 26 | 0.007811 |
| 1 2 3 1 | 18 1 1 1 | 42 1 | (+) 42 | -0.007741 |
| 1 2 3 1 | 18 1 1 1 | 42 1 | (-) 42 | 0.018096 |
| 1 2 3 1 | 19 1 1 1 | 43 1 | (-) 43 | -0.005863 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.004735 |
| 1 2 3 1 | 18 1 1 2 | 42 11 | (-) 492 | -0.005405 |
| 3 1 1 2 | 1 1 1 1 | 1 21 | (+) 901 | -0.007741 |
| 3 1 1 2 | 1 1 1 1 | 1 21 | (-) 901 | -0.018096 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.004735 |
| 3 1 1 2 | 1 1 2 1 | 11 21 | (-) 911 | 0.005405 |
| 3 1 1 2 | 1 2 1 1 | 1 22 | (-) 946 | 0.005863 |
| 3 1 1 2 | 1 5 1 1 | 1 25 | (-) 1081 | -0.006771 |
| 3 1 1 2 | 1 5 2 1 | 11 25 | (-) 1091 | -0.005576 |
| 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | 0.006401 |
| 3 1 1 2 | 1 6 1 1 | 1 26 | (-) 1126 | -0.008013 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.009309 |
| 3 1 1 2 | 1 9 1 1 | 1 29 | (-) 1261 | -0.012855 |
| 3 1 1 2 | 1 10 1 1 | 1 30 | (-) 1306 | -0.007811 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | (-) 923 | -0.007390 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | 0.005746 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | 0.008893 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | (+) 1282 | -0.007782 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | (+) 1283 | -0.014338 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | (-) 1283 | -0.014890 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | (+) 1284 | 0.006667 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | 0.006081 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | 0.008893 |
| 1 1 3 2 | 1 7 1 1 | 25 27 | (-) 1195 | -0.014890 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | (-) 1212 | 0.007390 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | 0.006081 |
| 1 1 3 2 | 2 9 1 1 | 26 29 | (-) 1286 | 0.006540 |
| 1 1 3 2 | 1 10 1 1 | 25 30 | (-) 1330 | 0.006540 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.021972 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.005899 |
| 4 1 1 1 | 3 6 2 2 | 7 27 | (-) 2760 | 0.004696 |
| 4 1 1 1 | 1 20 1 2 | 1 41 | (+) 3146 | 0.005758 |
| 4 1 1 1 | 1 20 1 2 | 1 41 | (-) 3146 | 0.012879 |
| 4 1 1 1 | 4 20 1 2 | 4 41 | (+) 3149 | -0.004648 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (+) 2543 | -0.012927 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.021295 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | (+) 2545 | -0.009522 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | 0.010536 |
| 3 1 2 1 | 9 19 1 1 | 17 19 | (+) 2546 | -0.006783 |
| 3 1 2 1 | 9 19 1 1 | 17 19 | (-) 2546 | 0.011890 |
| 3 1 2 1 | 10 19 1 1 | 18 19 | (-) 2547 | 0.004495 |
| 3 1 2 1 | 2 20 1 1 | 10 20 | (-) 2567 | -0.006347 |
| 3 1 2 1 | 4 20 1 1 | 12 20 | (-) 2569 | -0.005590 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.016657 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (+) 3163 | -0.012927 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.021295 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.016657 |
| 3 1 2 1 | 6 21 1 2 | 14 42 | (-) 3187 | -0.005452 |
| 3 1 2 1 | 8 21 1 2 | 16 42 | (-) 3189 | 0.006899 |
| 2 1 3 1 | 3 18 1 1 | 21 18 | (-) 2522 | 0.010777 |
| 2 1 3 1 | 4 18 1 1 | 22 18 | (+) 2523 | 0.004466 |
| 2 1 3 1 | 5 18 1 1 | 23 18 | (+) 2524 | 0.006378 |
| 2 1 3 1 | 5 18 1 1 | 23 18 | (-) 2524 | -0.006514 |
| 2 1 3 1 | 6 18 1 1 | 24 18 | (-) 2525 | 0.005723 |
| 2 1 3 1 | 7 18 1 1 | 25 18 | (+) 2526 | -0.005758 |
| 2 1 3 1 | 7 18 1 1 | 25 18 | (-) 2526 | -0.012879 |
| 2 1 3 1 | 10 18 1 1 | 28 18 | (+) 2529 | -0.004648 |
| 2 1 3 1 | 2 20 1 1 | 20 20 | (+) 2577 | 0.007887 |
| 2 1 3 1 | 2 20 1 1 | 20 20 | (-) 2577 | -0.005452 |
| 2 1 3 1 | 4 20 1 1 | 22 20 | (-) 2579 | 0.006899 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | 0.004841 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | 0.010917 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.007113 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005649 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | 0.005509 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | -0.008573 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.005296 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.006109 |
| 2 1 3 1 | 7 19 1 2 | 25 40 | (-) 3142 | 0.010777 |
| 2 1 3 1 | 8 19 1 2 | 26 40 | (+) 3143 | 0.004466 |
| 2 1 3 1 | 9 19 1 2 | 27 40 | (+) 3144 | 0.006378 |
| 2 1 3 1 | 9 19 1 2 | 27 40 | (-) 3144 | -0.006514 |
| 2 1 3 1 | 10 19 1 2 | 28 40 | (-) 3145 | 0.005723 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | (+) 3165 | -0.009522 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | 0.010536 |
| 2 1 3 1 | 3 20 1 2 | 21 41 | (+) 3166 | -0.006783 |
| 2 1 3 1 | 3 20 1 2 | 21 41 | (-) 3166 | 0.011890 |
| 2 1 3 1 | 4 20 1 2 | 22 41 | (-) 3167 | -0.004495 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.021972 |
| 2 1 3 1 | 6 21 1 2 | 24 42 | (-) 3197 | -0.006347 |
| 2 1 3 1 | 8 21 1 2 | 26 42 | (-) 3199 | -0.005590 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | 0.004841 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | 0.005509 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | -0.008573 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.005296 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.006109 |
| 4 2 1 2 | 1 7 1 1 | 1 49 | (+) 3370 | -0.007887 |
| 4 2 1 2 | 1 7 1 1 | 1 49 | (-) 3370 | 0.004696 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | 0.010917 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.007113 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005649 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.005899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198778
Printed all double excitations greater than 0.004415
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.3817 %
Double Excitation Contribution (+/-): 0.3373 % / 79.2810 %
||T1||/||T2|| : 0.5060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.306548 |
| 3 2 | 1 1 | 9 | | 0.306548 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.798662 |
| 4 1 2 2 | 2 5 1 1 | 22 25 | (-) 1102 | 0.186563 |
| 4 1 2 2 | 1 6 1 1 | 21 26 | (-) 1146 | 0.186563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.090292
Printed all double excitations greater than 0.178458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5614 %
Double Excitation Contribution (+/-): 0.2691 % / 2.1695 %
||T1||/||T2|| : 6.3251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.680251 |
| 3 2 | 1 1 | 9 | | -0.680251 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.090860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.197546
Printed all double excitations greater than 0.031232
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= 0.580453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576760 15.694452
2 0.581331 15.818808
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= 0.581331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576761 15.694458
2 0.581299 15.817940
Converged root to diff. 0.000032 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.740430517293930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7842 %
Double Excitation Contribution (+/-): 0.2227 % / 0.9931 %
||T1||/||T2|| : 9.0139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.683449 |
| 3 2 | 1 1 | 9 | | 0.683449 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 12 1 | (-) 12 | -0.012005 |
| 3 2 1 1 | 1 2 2 1 | 11 2 | (-) 56 | 0.006393 |
| 3 2 1 1 | 2 1 1 2 | 2 11 | (+) 452 | -0.005629 |
| 3 2 1 1 | 2 1 1 2 | 2 11 | (-) 452 | -0.006393 |
| 3 2 1 1 | 3 1 2 2 | 13 11 | (-) 463 | 0.004612 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | (+) 496 | 0.005629 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | (-) 496 | 0.012005 |
| 3 2 1 1 | 1 3 2 2 | 11 13 | (-) 551 | -0.004612 |
| 4 2 2 1 | 1 1 1 1 | 21 1 | (-) 21 | 0.006762 |
| 4 2 2 1 | 2 1 1 1 | 22 1 | (-) 22 | 0.008005 |
| 4 2 2 1 | 1 1 1 2 | 21 11 | (-) 471 | 0.005566 |
| 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | -0.006391 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.009297 |
| 1 2 3 1 | 1 1 1 1 | 25 1 | (-) 25 | -0.012846 |
| 1 2 3 1 | 2 1 1 1 | 26 1 | (-) 26 | 0.007806 |
| 1 2 3 1 | 18 1 1 1 | 42 1 | (+) 42 | -0.007736 |
| 1 2 3 1 | 18 1 1 1 | 42 1 | (-) 42 | 0.018083 |
| 1 2 3 1 | 19 1 1 1 | 43 1 | (-) 43 | -0.005862 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.004733 |
| 1 2 3 1 | 18 1 1 2 | 42 11 | (-) 492 | -0.005400 |
| 3 1 1 2 | 1 1 1 1 | 1 21 | (+) 901 | -0.007736 |
| 3 1 1 2 | 1 1 1 1 | 1 21 | (-) 901 | -0.018083 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.004733 |
| 3 1 1 2 | 1 1 2 1 | 11 21 | (-) 911 | 0.005400 |
| 3 1 1 2 | 1 2 1 1 | 1 22 | (-) 946 | 0.005862 |
| 3 1 1 2 | 1 5 1 1 | 1 25 | (-) 1081 | -0.006762 |
| 3 1 1 2 | 1 5 2 1 | 11 25 | (-) 1091 | -0.005566 |
| 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | 0.006391 |
| 3 1 1 2 | 1 6 1 1 | 1 26 | (-) 1126 | -0.008005 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.009297 |
| 3 1 1 2 | 1 9 1 1 | 1 29 | (-) 1261 | -0.012846 |
| 3 1 1 2 | 1 10 1 1 | 1 30 | (-) 1306 | -0.007806 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | (-) 923 | -0.007382 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | 0.005733 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | 0.008878 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | (+) 1282 | -0.007772 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | (+) 1283 | -0.014319 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | (-) 1283 | -0.014875 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | (+) 1284 | 0.006659 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | 0.006076 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | 0.008878 |
| 1 1 3 2 | 1 7 1 1 | 25 27 | (-) 1195 | -0.014875 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | (-) 1212 | 0.007382 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | 0.006076 |
| 1 1 3 2 | 2 9 1 1 | 26 29 | (-) 1286 | 0.006535 |
| 1 1 3 2 | 1 10 1 1 | 25 30 | (-) 1330 | 0.006535 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.021944 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.005890 |
| 4 1 1 1 | 3 6 2 2 | 7 27 | (-) 2760 | 0.004691 |
| 4 1 1 1 | 1 20 1 2 | 1 41 | (+) 3146 | 0.005752 |
| 4 1 1 1 | 1 20 1 2 | 1 41 | (-) 3146 | 0.012872 |
| 4 1 1 1 | 4 20 1 2 | 4 41 | (+) 3149 | -0.004646 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (+) 2543 | -0.012902 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.021258 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | (+) 2545 | -0.009507 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | 0.010522 |
| 3 1 2 1 | 9 19 1 1 | 17 19 | (+) 2546 | -0.006776 |
| 3 1 2 1 | 9 19 1 1 | 17 19 | (-) 2546 | 0.011879 |
| 3 1 2 1 | 10 19 1 1 | 18 19 | (-) 2547 | 0.004493 |
| 3 1 2 1 | 2 20 1 1 | 10 20 | (-) 2567 | -0.006348 |
| 3 1 2 1 | 4 20 1 1 | 12 20 | (-) 2569 | -0.005588 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.016635 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (+) 3163 | -0.012902 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.021258 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.016635 |
| 3 1 2 1 | 6 21 1 2 | 14 42 | (-) 3187 | -0.005452 |
| 3 1 2 1 | 8 21 1 2 | 16 42 | (-) 3189 | 0.006898 |
| 2 1 3 1 | 3 18 1 1 | 21 18 | (-) 2522 | 0.010769 |
| 2 1 3 1 | 4 18 1 1 | 22 18 | (+) 2523 | 0.004459 |
| 2 1 3 1 | 5 18 1 1 | 23 18 | (+) 2524 | 0.006367 |
| 2 1 3 1 | 5 18 1 1 | 23 18 | (-) 2524 | -0.006508 |
| 2 1 3 1 | 6 18 1 1 | 24 18 | (-) 2525 | 0.005721 |
| 2 1 3 1 | 7 18 1 1 | 25 18 | (+) 2526 | -0.005752 |
| 2 1 3 1 | 7 18 1 1 | 25 18 | (-) 2526 | -0.012872 |
| 2 1 3 1 | 10 18 1 1 | 28 18 | (+) 2529 | -0.004646 |
| 2 1 3 1 | 2 20 1 1 | 20 20 | (+) 2577 | 0.007882 |
| 2 1 3 1 | 2 20 1 1 | 20 20 | (-) 2577 | -0.005452 |
| 2 1 3 1 | 4 20 1 1 | 22 20 | (-) 2579 | 0.006898 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | 0.004840 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | 0.010897 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.007099 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005641 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | 0.005496 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | -0.008557 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.005282 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.006099 |
| 2 1 3 1 | 7 19 1 2 | 25 40 | (-) 3142 | 0.010769 |
| 2 1 3 1 | 8 19 1 2 | 26 40 | (+) 3143 | 0.004459 |
| 2 1 3 1 | 9 19 1 2 | 27 40 | (+) 3144 | 0.006367 |
| 2 1 3 1 | 9 19 1 2 | 27 40 | (-) 3144 | -0.006508 |
| 2 1 3 1 | 10 19 1 2 | 28 40 | (-) 3145 | 0.005721 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | (+) 3165 | -0.009507 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | 0.010522 |
| 2 1 3 1 | 3 20 1 2 | 21 41 | (+) 3166 | -0.006776 |
| 2 1 3 1 | 3 20 1 2 | 21 41 | (-) 3166 | 0.011879 |
| 2 1 3 1 | 4 20 1 2 | 22 41 | (-) 3167 | -0.004493 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.021944 |
| 2 1 3 1 | 6 21 1 2 | 24 42 | (-) 3197 | -0.006348 |
| 2 1 3 1 | 8 21 1 2 | 26 42 | (-) 3199 | -0.005588 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | 0.004840 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | 0.005496 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | -0.008557 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.005282 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.006099 |
| 4 2 1 2 | 1 7 1 1 | 1 49 | (+) 3370 | -0.007882 |
| 4 2 1 2 | 1 7 1 1 | 1 49 | (-) 3370 | 0.004691 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | 0.010897 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.007099 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005641 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.005890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.004411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.9583 %
Double Excitation Contribution (+/-): 0.3336 % / 77.7081 %
||T1||/||T2|| : 0.5304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.319584 |
| 3 2 | 1 1 | 9 | | 0.319584 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.790153 |
| 4 1 2 2 | 2 5 1 1 | 22 25 | (-) 1102 | 0.185304 |
| 4 1 2 2 | 1 6 1 1 | 21 26 | (-) 1146 | 0.185304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.093719
Printed all double excitations greater than 0.176682
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.576761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576759 15.694424
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.744969653481746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7842 %
Double Excitation Contribution (+/-): 0.2227 % / 0.9931 %
||T1||/||T2|| : 9.0139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.683449 |
| 3 2 | 1 1 | 9 | | 0.683449 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 12 1 | (-) 12 | -0.012005 |
| 3 2 1 1 | 1 2 2 1 | 11 2 | (-) 56 | 0.006393 |
| 3 2 1 1 | 2 1 1 2 | 2 11 | (+) 452 | -0.005629 |
| 3 2 1 1 | 2 1 1 2 | 2 11 | (-) 452 | -0.006393 |
| 3 2 1 1 | 3 1 2 2 | 13 11 | (-) 463 | 0.004612 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | (+) 496 | 0.005629 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | (-) 496 | 0.012005 |
| 3 2 1 1 | 1 3 2 2 | 11 13 | (-) 551 | -0.004612 |
| 4 2 2 1 | 1 1 1 1 | 21 1 | (-) 21 | 0.006762 |
| 4 2 2 1 | 2 1 1 1 | 22 1 | (-) 22 | 0.008005 |
| 4 2 2 1 | 1 1 1 2 | 21 11 | (-) 471 | 0.005566 |
| 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | -0.006391 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.009297 |
| 1 2 3 1 | 1 1 1 1 | 25 1 | (-) 25 | -0.012846 |
| 1 2 3 1 | 2 1 1 1 | 26 1 | (-) 26 | 0.007806 |
| 1 2 3 1 | 18 1 1 1 | 42 1 | (+) 42 | -0.007736 |
| 1 2 3 1 | 18 1 1 1 | 42 1 | (-) 42 | 0.018083 |
| 1 2 3 1 | 19 1 1 1 | 43 1 | (-) 43 | -0.005862 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.004733 |
| 1 2 3 1 | 18 1 1 2 | 42 11 | (-) 492 | -0.005400 |
| 3 1 1 2 | 1 1 1 1 | 1 21 | (+) 901 | -0.007736 |
| 3 1 1 2 | 1 1 1 1 | 1 21 | (-) 901 | -0.018083 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.004733 |
| 3 1 1 2 | 1 1 2 1 | 11 21 | (-) 911 | 0.005400 |
| 3 1 1 2 | 1 2 1 1 | 1 22 | (-) 946 | 0.005862 |
| 3 1 1 2 | 1 5 1 1 | 1 25 | (-) 1081 | -0.006762 |
| 3 1 1 2 | 1 5 2 1 | 11 25 | (-) 1091 | -0.005566 |
| 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | 0.006391 |
| 3 1 1 2 | 1 6 1 1 | 1 26 | (-) 1126 | -0.008005 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.009297 |
| 3 1 1 2 | 1 9 1 1 | 1 29 | (-) 1261 | -0.012846 |
| 3 1 1 2 | 1 10 1 1 | 1 30 | (-) 1306 | -0.007806 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | (-) 923 | -0.007382 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | 0.005733 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | 0.008878 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | (+) 1282 | -0.007772 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | (+) 1283 | -0.014319 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | (-) 1283 | -0.014875 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | (+) 1284 | 0.006659 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | 0.006076 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | 0.008878 |
| 1 1 3 2 | 1 7 1 1 | 25 27 | (-) 1195 | -0.014875 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | (-) 1212 | 0.007382 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | 0.006076 |
| 1 1 3 2 | 2 9 1 1 | 26 29 | (-) 1286 | 0.006535 |
| 1 1 3 2 | 1 10 1 1 | 25 30 | (-) 1330 | 0.006535 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.021944 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.005890 |
| 4 1 1 1 | 3 6 2 2 | 7 27 | (-) 2760 | 0.004691 |
| 4 1 1 1 | 1 20 1 2 | 1 41 | (+) 3146 | 0.005752 |
| 4 1 1 1 | 1 20 1 2 | 1 41 | (-) 3146 | 0.012872 |
| 4 1 1 1 | 4 20 1 2 | 4 41 | (+) 3149 | -0.004646 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (+) 2543 | -0.012902 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.021258 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | (+) 2545 | -0.009507 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | 0.010522 |
| 3 1 2 1 | 9 19 1 1 | 17 19 | (+) 2546 | -0.006776 |
| 3 1 2 1 | 9 19 1 1 | 17 19 | (-) 2546 | 0.011879 |
| 3 1 2 1 | 10 19 1 1 | 18 19 | (-) 2547 | 0.004493 |
| 3 1 2 1 | 2 20 1 1 | 10 20 | (-) 2567 | -0.006348 |
| 3 1 2 1 | 4 20 1 1 | 12 20 | (-) 2569 | -0.005588 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.016635 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (+) 3163 | -0.012902 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.021258 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.016635 |
| 3 1 2 1 | 6 21 1 2 | 14 42 | (-) 3187 | -0.005452 |
| 3 1 2 1 | 8 21 1 2 | 16 42 | (-) 3189 | 0.006898 |
| 2 1 3 1 | 3 18 1 1 | 21 18 | (-) 2522 | 0.010769 |
| 2 1 3 1 | 4 18 1 1 | 22 18 | (+) 2523 | 0.004459 |
| 2 1 3 1 | 5 18 1 1 | 23 18 | (+) 2524 | 0.006367 |
| 2 1 3 1 | 5 18 1 1 | 23 18 | (-) 2524 | -0.006508 |
| 2 1 3 1 | 6 18 1 1 | 24 18 | (-) 2525 | 0.005721 |
| 2 1 3 1 | 7 18 1 1 | 25 18 | (+) 2526 | -0.005752 |
| 2 1 3 1 | 7 18 1 1 | 25 18 | (-) 2526 | -0.012872 |
| 2 1 3 1 | 10 18 1 1 | 28 18 | (+) 2529 | -0.004646 |
| 2 1 3 1 | 2 20 1 1 | 20 20 | (+) 2577 | 0.007882 |
| 2 1 3 1 | 2 20 1 1 | 20 20 | (-) 2577 | -0.005452 |
| 2 1 3 1 | 4 20 1 1 | 22 20 | (-) 2579 | 0.006898 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | 0.004840 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | 0.010897 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.007099 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005641 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | 0.005496 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | -0.008557 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.005282 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.006099 |
| 2 1 3 1 | 7 19 1 2 | 25 40 | (-) 3142 | 0.010769 |
| 2 1 3 1 | 8 19 1 2 | 26 40 | (+) 3143 | 0.004459 |
| 2 1 3 1 | 9 19 1 2 | 27 40 | (+) 3144 | 0.006367 |
| 2 1 3 1 | 9 19 1 2 | 27 40 | (-) 3144 | -0.006508 |
| 2 1 3 1 | 10 19 1 2 | 28 40 | (-) 3145 | 0.005721 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | (+) 3165 | -0.009507 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | 0.010522 |
| 2 1 3 1 | 3 20 1 2 | 21 41 | (+) 3166 | -0.006776 |
| 2 1 3 1 | 3 20 1 2 | 21 41 | (-) 3166 | 0.011879 |
| 2 1 3 1 | 4 20 1 2 | 22 41 | (-) 3167 | -0.004493 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.021944 |
| 2 1 3 1 | 6 21 1 2 | 24 42 | (-) 3197 | -0.006348 |
| 2 1 3 1 | 8 21 1 2 | 26 42 | (-) 3199 | -0.005588 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | 0.004840 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | 0.005496 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | -0.008557 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.005282 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.006099 |
| 4 2 1 2 | 1 7 1 1 | 1 49 | (+) 3370 | -0.007882 |
| 4 2 1 2 | 1 7 1 1 | 1 49 | (-) 3370 | 0.004691 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | 0.010897 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.007099 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005641 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.005890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.004411
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0861013339
Total MP2 energy: -460.2924311799
Total CC2 energy: -460.2932291058
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4116051 | 11.20034 | 90336.871 | 97.10 |
| ^1A1 | 2 | 0.6030350 | 16.40942 | 132350.873 | 97.64 |
| ^1A1 | 3 | 0.6125036 | 16.66707 | 134428.993 | 96.91 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2793290 | 7.60093 | 61305.634 | 99.47 |
| ^3A1 | 2 | 0.5524652 | 15.03334 | 121252.093 | 99.42 |
| ^3A1 | 3 | 0.5596520 | 15.22890 | 122829.406 | 99.32 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2378664 | 6.47267 | 52205.645 | 96.21 |
| ^1B1 | 2 | 0.4788789 | 13.03096 | 105101.779 | 96.13 |
| ^1B1 | 3 | 0.5536196 | 15.06475 | 121505.451 | 96.94 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2154163 | 5.86178 | 47278.410 | 99.03 |
| ^3B1 | 2 | 0.4593165 | 12.49864 | 100808.327 | 98.86 |
| ^3B1 | 3 | 0.5368053 | 14.60722 | 117815.148 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2378664 | 6.47267 | 52205.645 | 96.21 |
| ^1B2 | 2 | 0.4788789 | 13.03096 | 105101.779 | 96.13 |
| ^1B2 | 3 | 0.5536196 | 15.06475 | 121505.451 | 96.94 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2154163 | 5.86178 | 47278.410 | 99.03 |
| ^3B2 | 2 | 0.4593165 | 12.49864 | 100808.327 | 98.86 |
| ^3B2 | 3 | 0.5368053 | 14.60722 | 117815.148 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6030351 | 16.40942 | 132350.911 | 97.24 |
| ^1A2 | 2 | 0.6048686 | 16.45931 | 132753.306 | 97.36 |
| ^1A2 | 3 | 0.6496524 | 17.67794 | 142582.220 | 97.42 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5821526 | 15.84118 | 127767.715 | 99.26 |
| ^3A2 | 2 | 0.6068356 | 16.51284 | 133185.025 | 99.14 |
| ^3A2 | 3 | 0.6221962 | 16.93082 | 136556.291 | 99.32 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8816240310
2 ^1A1 -459.6901941504
3 ^1A1 -459.6807255381
1 ^3A1 -460.0139000839
2 ^3A1 -459.7407639159
3 ^3A1 -459.7335771472
1 ^1B1 -460.0553626820
2 ^1B1 -459.8143501591
3 ^1B1 -459.7396095321
1 ^3B1 -460.0778128178
2 ^3B1 -459.8339125657
3 ^3B1 -459.7564237879
1 ^1B2 -460.0553626820
2 ^1B2 -459.8143501591
3 ^1B2 -459.7396095321
1 ^3B2 -460.0778128178
2 ^3B2 -459.8339125657
3 ^3B2 -459.7564237879
1 ^1A2 -459.6901939803
2 ^1A2 -459.6883605309
3 ^1A2 -459.6435767030
1 ^3A2 -459.7110765545
2 ^3A2 -459.6863934761
3 ^3A2 -459.6710328569
Total SCF energy: -460.0861013339
Total RSTAR energy: -460.2932291058
Total CCSD energy: -460.3132954364
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4089002 | 11.12674 | 89743.219 | 95.37 |
| ^1A1 | 2 | 0.5973477 | 16.25466 | 131102.654 | 96.28 |
| ^1A1 | 3 | 0.6069795 | 16.51675 | 133216.601 | 94.52 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2776851 | 7.55619 | 60944.825 | 99.25 |
| ^3A1 | 2 | 0.5499359 | 14.96452 | 120696.982 | 99.19 |
| ^3A1 | 3 | 0.5574059 | 15.16779 | 122336.446 | 99.04 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2319511 | 6.31171 | 50907.380 | 93.41 |
| ^1B1 | 2 | 0.4758330 | 12.94807 | 104433.271 | 94.64 |
| ^1B1 | 3 | 0.5490953 | 14.94164 | 120512.493 | 95.59 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2119699 | 5.76800 | 46522.024 | 98.49 |
| ^3B1 | 2 | 0.4571423 | 12.43948 | 100331.142 | 98.60 |
| ^3B1 | 3 | 0.5333790 | 14.51398 | 117063.155 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2319511 | 6.31171 | 50907.380 | 93.41 |
| ^1B2 | 2 | 0.4758330 | 12.94807 | 104433.271 | 94.64 |
| ^1B2 | 3 | 0.5490953 | 14.94164 | 120512.493 | 95.59 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2119699 | 5.76800 | 46522.024 | 98.49 |
| ^3B2 | 2 | 0.4571423 | 12.43948 | 100331.142 | 98.60 |
| ^3B2 | 3 | 0.5333790 | 14.51398 | 117063.155 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5973478 | 16.25466 | 131102.692 | 95.67 |
| ^1A2 | 2 | 0.5986859 | 16.29107 | 131396.365 | 95.86 |
| ^1A2 | 3 | 0.6419887 | 17.46940 | 140900.232 | 95.66 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5782157 | 15.73405 | 126903.676 | 98.98 |
| ^3A2 | 2 | 0.6000422 | 16.32798 | 131694.040 | 98.70 |
| ^3A2 | 3 | 0.6172656 | 16.79665 | 135474.147 | 98.96 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9043952410
2 ^1A1 -459.7159477863
3 ^1A1 -459.7063159351
1 ^3A1 -460.0356103790
2 ^3A1 -459.7633595193
3 ^3A1 -459.7558895716
1 ^1B1 -460.0813443419
2 ^1B1 -459.8374624390
3 ^1B1 -459.7642001125
1 ^3B1 -460.1013254961
2 ^3B1 -459.8561531118
3 ^3B1 -459.7799164535
1 ^1B2 -460.0813443419
2 ^1B2 -459.8374624390
3 ^1B2 -459.7642001125
1 ^3B2 -460.1013254961
2 ^3B2 -459.8561531118
3 ^3B2 -459.7799164535
1 ^1A2 -459.7159476150
2 ^1A2 -459.7146095406
3 ^1A2 -459.6713067383
1 ^3A2 -459.7350797394
2 ^3A2 -459.7132532330
3 ^3A2 -459.6960297987
Total SCF energy: -460.0861013339
Total RSTAR energy: -460.3132954364
Total CC3 energy: -460.3217291292
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4058187 | 11.04289 | 89066.915 | 94.59 |
| ^1A1 | 2 | 0.5951562 | 16.19502 | 130621.693 | 94.96 |
| ^1A1 | 3 | 0.6032509 | 16.41529 | 132398.266 | 89.41 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2780889 | 7.56718 | 61033.464 | 99.16 |
| ^3A1 | 2 | 0.5489950 | 14.93891 | 120490.467 | 99.04 |
| ^3A1 | 3 | 0.5561641 | 15.13399 | 122063.905 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2277891 | 6.19846 | 49993.932 | 92.02 |
| ^1B1 | 2 | 0.4730649 | 12.87275 | 103825.752 | 93.35 |
| ^1B1 | 3 | 0.5465690 | 14.87290 | 119958.031 | 94.58 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2092084 | 5.69285 | 45915.932 | 98.19 |
| ^3B1 | 2 | 0.4551955 | 12.38650 | 99903.861 | 98.21 |
| ^3B1 | 3 | 0.5309046 | 14.44665 | 116520.095 | 98.27 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2277891 | 6.19846 | 49993.932 | 92.02 |
| ^1B2 | 2 | 0.4730649 | 12.87275 | 103825.752 | 93.35 |
| ^1B2 | 3 | 0.5465690 | 14.87290 | 119958.031 | 94.58 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2092084 | 5.69285 | 45915.932 | 98.19 |
| ^3B2 | 2 | 0.4551955 | 12.38650 | 99903.861 | 98.21 |
| ^3B2 | 3 | 0.5309046 | 14.44665 | 116520.095 | 98.27 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5951551 | 16.19499 | 130621.436 | 93.87 |
| ^1A2 | 2 | 0.5968647 | 16.24151 | 130996.654 | 95.14 |
| ^1A2 | 3 | 0.6295213 | 17.13015 | 138163.959 | 16.55 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5767595 | 15.69442 | 126584.072 | 98.78 |
| ^3A2 | 2 | 0.5812986 | 15.81794 | 127580.297 | 21.96 |
| ^3A2 | 3 | 0.5996296 | 16.31675 | 131603.481 | 97.56 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9159104014
2 ^1A1 -459.7265728992
3 ^1A1 -459.7184782361
1 ^3A1 -460.0436402010
2 ^3A1 -459.7727341601
3 ^3A1 -459.7655650499
1 ^1B1 -460.0939400109
2 ^1B1 -459.8486641916
3 ^1B1 -459.7751601166
1 ^3B1 -460.1125207489
2 ^3B1 -459.8665336407
3 ^3B1 -459.7908245098
1 ^1B2 -460.0939400109
2 ^1B2 -459.8486641916
3 ^1B2 -459.7751601166
1 ^3B2 -460.1125207489
2 ^3B2 -459.8665336407
3 ^3B2 -459.7908245098
1 ^1A2 -459.7265740687
2 ^1A2 -459.7248644504
3 ^1A2 -459.6922078069
1 ^3A2 -459.7449696535
2 ^3A2 -459.7404305173
3 ^3A2 -459.7220995450
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1202.225 333.470
Date and time (Linux) : Thu Jan 16 08:45:06 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 20 minutes 3 seconds
Total wall time used in DALTON: 5 minutes 34 seconds
Date and time (Linux) : Thu Jan 16 08:45:06 2020
Host name : nazare094.cluster
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