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BSE-PES/Data/diatomics/HCl/TZ-FC/hcl_hcl-12.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 08:26:29 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
5 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 1.200
*******************************************************************
*********** 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 0.03361594 Isotope 1
1 : 0.00000000 0.00000000 -1.16638406 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 81 54
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.1663840558
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0336159442
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 0.635013 0.000000
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 1 0
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 0.635013
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.395012 0.000000 1.000000 0.000000
IC 0.395012 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1279401.88 MHz ( 42.676253 cm-1)
@ Nuclear repulsion energy : 14.166666666667 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 26 12 12 4
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H pz 6
5 H pz 9
6 H dxx 10
7 H dyy 13
8 H dzz 15
9 Cl s 16
10 Cl s 17
11 Cl s 18
12 Cl s 19
13 Cl s 20
14 Cl pz 23
15 Cl pz 26
16 Cl pz 29
17 Cl pz 32
18 Cl dxx 33
19 Cl dyy 36
20 Cl dzz 38
21 Cl dxx 39
22 Cl dyy 42
23 Cl dzz 44
24 Cl fxxz 47
25 Cl fyyz 52
26 Cl fzzz 54
Symmetry B1 ( 2)
27 H px 4
28 H px 7
29 H dxz 12
30 Cl px 21
31 Cl px 24
32 Cl px 27
33 Cl px 30
34 Cl dxz 35
35 Cl dxz 41
36 Cl fxxx 45
37 Cl fxyy 48
38 Cl fxzz 50
Symmetry B2 ( 3)
39 H py 5
40 H py 8
41 H dyz 14
42 Cl py 22
43 Cl py 25
44 Cl py 28
45 Cl py 31
46 Cl dyz 37
47 Cl dyz 43
48 Cl fxxy 46
49 Cl fyyy 51
50 Cl fyzz 53
Symmetry A2 ( 4)
51 H dxy 11
52 Cl dxy 34
53 Cl dxy 40
54 Cl fxyz 49
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -0.59491300 -1.51211793 -5.04388250
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 0.28 seconds
Total CPU time used in HERMIT: 0.32 seconds
Total wall time used in HERMIT: 0.12 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.885553 -10.730503 -8.078089 -2.659900 -0.624623
-0.240388 -0.222224 -0.027407 -0.007460
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 08:26:29 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 -458.620319782 2.81D+00 -4.59D+02 5 2 2 0
Virial theorem: -V/T = 1.997534
@ MULPOP H 0.44; Cl -0.44;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -458.999762235 6.32D-01 -3.79D-01 5 2 2 0
Virial theorem: -V/T = 1.988900
@ MULPOP H 0.04; Cl -0.04;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -459.020337331 1.45D-01 -2.06D-02 5 2 2 0
Virial theorem: -V/T = 1.991152
@ MULPOP H 0.02; Cl -0.02;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -459.022350537 2.95D-02 -2.01D-03 5 2 2 0
Virial theorem: -V/T = 1.990854
@ MULPOP H 0.03; Cl -0.03;
-----------------------------------------------------------------------------
@ 5 -459.022466797 4.94D-03 -1.16D-04 5 2 2 0
Virial theorem: -V/T = 1.990853
@ MULPOP H 0.04; Cl -0.04;
-----------------------------------------------------------------------------
@ 6 -459.022470747 1.05D-03 -3.95D-06 5 2 2 0
Virial theorem: -V/T = 1.990853
@ MULPOP H 0.04; Cl -0.04;
-----------------------------------------------------------------------------
@ 7 -459.022470918 1.86D-04 -1.70D-07 5 2 2 0
Virial theorem: -V/T = 1.990854
@ MULPOP H 0.04; Cl -0.04;
-----------------------------------------------------------------------------
@ 8 -459.022470922 3.89D-05 -4.32D-09 5 2 2 0
Virial theorem: -V/T = 1.990853
@ MULPOP H 0.04; Cl -0.04;
-----------------------------------------------------------------------------
@ 9 -459.022470922 2.71D-06 -1.33D-10 5 2 2 0
Virial theorem: -V/T = 1.990853
@ MULPOP H 0.04; Cl -0.04;
-----------------------------------------------------------------------------
@ 10 -459.022470922 3.59D-07 -7.96D-13 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -459.022470921980 3.59D-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 -104.80180532 -10.59869021 -8.08850860 -1.32024791 -0.71466665
0.14852891 0.32342246 0.44602949 0.64547851 0.69122724
1.08302831 1.49897707 1.54925620 1.98498887 2.20511130
2.36483830 2.76715100 3.49602088 3.85917332 4.23432100
4.36930865 4.61009485 5.64751650 8.80961303 11.54580902
2 B1 -8.04276352 -0.49717339 0.41962715 0.60357181 1.25825600
1.71507150 2.10649350 2.39343170 2.88164210 4.10530298
4.37041996 6.00509186
3 B2 -8.04276352 -0.49717339 0.41962715 0.60357181 1.25825600
1.71507150 2.10649350 2.39343170 2.88164210 4.10530298
4.37041996 6.00509186
4 A2 0.64547851 2.20511130 2.36483830 4.23432100
E(LUMO) : 0.14852891 au (symmetry 1)
- E(HOMO) : -0.49717339 au (symmetry 2)
------------------------------------------
gap : 0.64570230 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.115 0.029
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -459.022470921980
@ Nuclear repulsion: 14.166666666667
@ Electronic energy: -473.189137588647
@ Final gradient norm: 0.000000358961
Date and time (Linux) : Thu Jan 16 08:26:29 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 0.0002 -0.0571 -0.1209 1.2224 0.8645 0.0656 0.3394
2 H :s -0.0000 0.0137 0.0360 -0.5398 -0.2336 -0.8174 2.2069
3 H :s -0.0000 0.0217 0.0485 -0.4842 -0.3767 -4.2049 1.5199
4 H :pz 0.0000 -0.0102 -0.0195 0.0756 0.0555 0.0587 0.0343
5 H :pz 0.0000 -0.0074 -0.0123 0.0141 0.0140 -0.3278 0.0844
6 H :dxx 0.0000 0.0010 0.0019 -0.0118 -0.0139 -0.0295 -0.0481
7 H :dyy 0.0000 0.0010 0.0019 -0.0118 -0.0139 -0.0295 -0.0481
8 H :dzz 0.0000 -0.0031 -0.0053 0.0152 0.0107 -0.0153 -0.0509
9 Cl :s 1.0000 0.0014 0.0007 -0.0005 -0.0001 0.0019 -0.0209
10 Cl :s -0.0002 -0.9914 0.0265 -0.0177 -0.0053 0.0527 -0.1431
11 Cl :s -0.0011 0.0088 -0.0024 0.8937 -0.3998 0.4126 -0.3937
12 Cl :s -0.0001 0.0104 0.0325 -0.1120 -0.1098 -0.5478 -0.0854
13 Cl :s 0.0003 -0.0011 -0.0114 -0.0852 -0.0923 5.9597 -2.6386
14 Cl :pz -0.0000 0.0164 0.9944 0.0983 0.1182 0.0558 -0.1229
15 Cl :pz 0.0002 -0.0132 -0.0041 -0.1904 -0.5730 0.1116 -0.6837
16 Cl :pz 0.0000 -0.0032 -0.0156 -0.0074 -0.0721 -0.1232 0.2920
17 Cl :pz -0.0001 0.0043 -0.0002 0.0386 0.0209 -1.3078 2.4273
18 Cl :dxx 0.0002 0.0007 0.0025 -0.0172 -0.0258 -0.0752 -0.0535
19 Cl :dyy 0.0002 0.0007 0.0025 -0.0172 -0.0258 -0.0752 -0.0535
20 Cl :dzz 0.0002 0.0015 0.0049 0.0158 0.0229 -0.0760 0.0533
21 Cl :dxx 0.0001 0.0006 0.0049 -0.0186 -0.0378 -0.4843 -0.0276
22 Cl :dyy 0.0001 0.0006 0.0049 -0.0186 -0.0378 -0.4843 -0.0276
23 Cl :dzz 0.0001 0.0004 0.0042 0.0172 0.0132 -0.3347 -0.0704
24 Cl :fxxz -0.0000 0.0003 -0.0007 -0.0041 -0.0079 -0.0443 0.0586
25 Cl :fyyz -0.0000 0.0003 -0.0007 -0.0041 -0.0079 -0.0443 0.0586
26 Cl :fzzz -0.0000 0.0007 -0.0002 -0.0125 -0.0186 -0.0481 0.0666
Orbital 8 9 10 11 12 13 14
1 H :s 0.0377 -0.0000 0.4309 1.3211 2.5074 -1.2276 1.6756
2 H :s 2.4939 -0.0000 2.1283 -5.8296 -1.9445 3.2200 -1.9753
3 H :s 2.8209 0.0000 4.8897 -1.0100 -2.9579 -1.4171 2.5064
4 H :pz 0.0410 0.0000 -0.1558 0.2267 -0.1568 0.1373 -0.3832
5 H :pz 0.4631 -0.0000 0.8704 1.7861 -1.5398 1.4098 0.3798
6 H :dxx -0.0342 0.0115 0.0846 0.0272 0.2137 -0.1346 0.2162
7 H :dyy -0.0342 -0.0115 0.0846 0.0272 0.2137 -0.1346 0.2162
8 H :dzz 0.0051 -0.0000 0.0044 0.3003 0.1375 -0.0726 0.0783
9 Cl :s -0.0155 0.0000 -0.0188 0.0318 0.1013 -0.0008 -0.0593
10 Cl :s -0.2064 0.0000 -0.1848 0.2192 0.9376 0.2585 -0.5421
11 Cl :s -0.2748 0.0000 -0.0625 0.5413 2.6635 1.3907 -1.6623
12 Cl :s 1.1693 -0.0000 1.7359 -0.9658 -1.6895 -3.1479 2.4483
13 Cl :s -9.4294 -0.0000 -13.0309 3.4356 7.6765 8.7163 -9.3088
14 Cl :pz 1.1718 -0.0000 -0.4190 -1.1147 1.4776 -1.8356 -3.4967
15 Cl :pz 4.3846 -0.0000 -1.7903 -4.1890 5.0551 -5.6962 -11.2937
16 Cl :pz -1.4750 0.0000 0.6830 1.6772 -2.2353 3.1342 5.1604
17 Cl :pz -0.8900 0.0000 3.3153 -0.1272 -2.7249 1.8572 5.8720
18 Cl :dxx 0.1764 -0.0875 0.2466 -0.0905 -0.4421 -0.4209 0.0748
19 Cl :dyy 0.1764 0.0875 0.2466 -0.0905 -0.4421 -0.4209 0.0748
20 Cl :dzz 0.2765 -0.0000 0.1699 0.0790 -0.0698 -0.5763 0.7137
21 Cl :dxx 0.9652 -0.4478 1.5068 -0.4775 -1.3491 -2.1958 1.8703
22 Cl :dyy 0.9652 0.4478 1.5068 -0.4775 -1.3491 -2.1958 1.8703
23 Cl :dzz 1.0595 0.0000 0.7433 1.0151 -2.5348 -1.5985 1.2987
24 Cl :fxxz -0.1285 0.0139 0.1674 0.1038 -0.1201 0.3376 0.7230
25 Cl :fyyz -0.1285 -0.0139 0.1674 0.1038 -0.1201 0.3376 0.7230
26 Cl :fzzz -0.1407 0.0000 0.1919 -0.0317 -0.1724 0.3879 0.6926
Orbital 15
6 H :dxx 0.0593
7 H :dyy -0.0593
18 Cl :dxx 0.5936
19 Cl :dyy -0.5936
21 Cl :dxx -0.4453
22 Cl :dyy 0.4453
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0021 0.0247 0.0530 -0.0310 0.1915 0.0520 0.0166
2 H :px 0.0016 0.0380 0.2662 -0.4272 4.3023 -0.4413 -0.4421
3 H :dxz 0.0016 0.0087 0.0541 -0.0620 0.3472 0.0787 -0.2399
4 Cl :px 1.0061 -0.0193 1.1496 0.3627 -1.6437 4.0557 0.6599
5 Cl :px 0.0230 0.9310 4.5596 1.3545 -5.8525 12.8839 2.1287
6 Cl :px -0.0099 0.0142 -1.6827 -0.4224 1.5595 -6.2479 -0.8028
7 Cl :px -0.0108 0.0204 -3.2371 -0.6011 1.6016 -5.5931 -0.8359
8 Cl :dxz -0.0005 -0.0113 0.0147 0.1434 0.3156 0.1799 -1.2881
9 Cl :dxz 0.0014 -0.0042 0.0624 0.6411 2.4006 -0.3811 0.6997
10 Cl :fxxx -0.0020 0.0001 -0.1884 -0.0384 0.0784 -0.7006 -0.1286
11 Cl :fxyy -0.0020 0.0001 -0.1884 -0.0384 0.0784 -0.7006 -0.1286
12 Cl :fxzz -0.0022 0.0017 -0.2165 -0.0275 -0.1542 -0.7813 0.0112
Orbital 8 9 10 11 12
1 H :px 0.0000 0.4022 0.2409 -0.6569 2.9593
2 H :px 0.0000 3.4853 -1.4112 0.8442 2.6507
3 H :dxz 0.0000 0.4411 -1.4105 0.4933 2.0665
4 Cl :px -0.0000 -1.9293 -0.9036 -3.0636 -1.0148
5 Cl :px -0.0000 -6.4427 -4.0333 -12.3094 -4.2248
6 Cl :px 0.0000 2.0755 2.0600 3.7135 -1.0392
7 Cl :px 0.0000 2.0682 1.8447 4.8366 1.3232
8 Cl :dxz 0.0000 0.1345 -0.3825 -0.2004 2.3986
9 Cl :dxz 0.0000 2.0511 -0.3585 0.2852 1.1448
10 Cl :fxxx -0.2041 0.3472 0.5112 0.9489 0.2527
11 Cl :fxyy 0.6124 0.3472 0.5112 0.9489 0.2527
12 Cl :fxzz -0.0000 -0.8764 0.2627 1.1660 -0.7957
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0021 0.0247 0.0530 -0.0310 0.1915 0.0520 0.0166
2 H :py 0.0016 0.0380 0.2662 -0.4272 4.3023 -0.4413 -0.4421
3 H :dyz 0.0016 0.0087 0.0541 -0.0620 0.3472 0.0787 -0.2399
4 Cl :py 1.0061 -0.0193 1.1496 0.3627 -1.6437 4.0557 0.6599
5 Cl :py 0.0230 0.9310 4.5596 1.3545 -5.8525 12.8839 2.1287
6 Cl :py -0.0099 0.0142 -1.6827 -0.4224 1.5595 -6.2479 -0.8028
7 Cl :py -0.0108 0.0204 -3.2371 -0.6011 1.6016 -5.5931 -0.8359
8 Cl :dyz -0.0005 -0.0113 0.0147 0.1434 0.3156 0.1799 -1.2881
9 Cl :dyz 0.0014 -0.0042 0.0624 0.6411 2.4006 -0.3811 0.6997
10 Cl :fxxy -0.0020 0.0001 -0.1884 -0.0384 0.0784 -0.7006 -0.1286
11 Cl :fyyy -0.0020 0.0001 -0.1884 -0.0384 0.0784 -0.7006 -0.1286
12 Cl :fyzz -0.0022 0.0017 -0.2165 -0.0275 -0.1542 -0.7813 0.0112
Orbital 8 9 10 11 12
1 H :py 0.0000 0.4022 0.2409 -0.6569 2.9593
2 H :py 0.0000 3.4853 -1.4112 0.8442 2.6507
3 H :dyz 0.0000 0.4411 -1.4105 0.4933 2.0665
4 Cl :py -0.0000 -1.9293 -0.9036 -3.0636 -1.0148
5 Cl :py -0.0000 -6.4427 -4.0333 -12.3094 -4.2248
6 Cl :py 0.0000 2.0755 2.0600 3.7135 -1.0392
7 Cl :py 0.0000 2.0682 1.8447 4.8366 1.3232
8 Cl :dyz 0.0000 0.1345 -0.3825 -0.2004 2.3986
9 Cl :dyz 0.0000 2.0511 -0.3585 0.2852 1.1448
10 Cl :fxxy 0.6124 0.3472 0.5112 0.9489 0.2527
11 Cl :fyyy -0.2041 0.3472 0.5112 0.9489 0.2527
12 Cl :fyzz -0.0000 -0.8764 0.2627 1.1660 -0.7957
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy -0.0229 -0.1187 0.0308 1.6175
2 Cl :dxy 0.1749 -1.1871 0.0840 -0.6573
3 Cl :dxy 0.8957 0.8906 -0.0588 -0.2424
4 Cl :fxyz -0.0278 0.0033 1.0158 0.9768
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 08:26:29 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| 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 -104.8018
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5987
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0885
Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0428
Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0428
In total frozen-core per symmetry-class: 3 1 1 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster MP2 energy : -459.2283023776578261
Iter. 1: Coupled cluster CC2 energy : -459.2282893816723117
Iter. 2: Coupled cluster CC2 energy : -459.2287266206780032
Iter. 3: Coupled cluster CC2 energy : -459.2287754784110803
Iter. 4: Coupled cluster CC2 energy : -459.2287712276569209
Iter. 5: Coupled cluster CC2 energy : -459.2287712617987836
Iter. 6: Coupled cluster CC2 energy : -459.2287713654272352
Iter. 7: Coupled cluster CC2 energy : -459.2287713577819090
CC2 energy converged to within 0.10D-07 is -459.228771357782
Final 2-norm of the CC vector function: 9.52246619D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.0224709220
Total MP2 energy: -459.2283023777
Total CC2 energy: -459.2287713578
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4491
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 43
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5861643947 15.9503445544
2 0.6193776118 16.8541221646
3 0.6651770281 18.1003876788
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.642606963080198
@@ 1 2 -458.609393746023386
@@ 1 3 -458.563594329697878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0043 %
Double Excitation Contribution : 3.9957 %
||T1||/||T2|| : 4.9017
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 | | 0.967433 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.065136 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.061536 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | 0.050959 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.061536 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | 0.050959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.195964
Printed all double excitations greater than 0.039979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0276 %
Double Excitation Contribution : 1.9724 %
||T1||/||T2|| : 7.0498
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 | | -0.694752 |
| 3 3 | 1 1 | 53 | | 0.694752 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.042141 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.042141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198018
Printed all double excitations greater than 0.028089
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2541 %
Double Excitation Contribution : 2.7459 %
||T1||/||T2|| : 5.9513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | -0.641670 |
| 2 2 | 1 1 | 43 | | 0.494373 |
| 3 3 | 1 1 | 53 | | 0.494373 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | 0.047269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.197235
Printed all double excitations greater than 0.033142
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8920
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 43
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5609904647 15.2653270725
2 0.5799058321 15.7800404032
3 0.5995617633 16.3149054993
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.667780893102019
@@ 1 2 -458.648865525668498
@@ 1 3 -458.629209594461145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3798 %
Double Excitation Contribution (+/-): 0.1959 % / 0.4242 %
||T1||/||T2|| : 12.6588
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 | | 0.616945 |
| 2 2 | 1 1 | 43 | | -0.526491 |
| 3 3 | 1 1 | 53 | | -0.526491 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.018070 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.017726 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | 0.016233 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.017726 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | 0.016233 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.018886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.199379
Printed all double excitations greater than 0.015750
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1049 %
Double Excitation Contribution (+/-): 0.2278 % / 0.6673 %
||T1||/||T2|| : 10.5222
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 | | 0.675692 |
| 1 1 | 2 2 | 23 | | 0.260458 |
| 1 1 | 3 2 | 24 | | 0.206846 |
| 2 2 | 1 1 | 43 | | 0.359815 |
| 2 2 | 2 1 | 44 | | -0.275110 |
| 3 3 | 1 1 | 53 | | 0.359815 |
| 3 3 | 2 1 | 54 | | -0.275110 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.020070 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.022296 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.022296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199103
Printed all double excitations greater than 0.018922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3915 %
Double Excitation Contribution (+/-): 0.1487 % / 0.4598 %
||T1||/||T2|| : 12.7807
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 | | 0.688779 |
| 3 3 | 1 1 | 53 | | -0.688779 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (-) 1421 | 0.030592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199391
Printed all double excitations greater than 0.015601
*******************************************************************************
--------------------------
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 0.3952445195 10.7551504769
2 0.5100336389 13.8787213079
3 0.6193659450 16.8538046960
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.833526838284570
@@ 2 2 -458.718737718888690
@@ 2 3 -458.609405412780177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3208 %
Double Excitation Contribution : 2.6792 %
||T1||/||T2|| : 6.0269
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 | | 0.975137 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.076492 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.057613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.197303
Printed all double excitations greater than 0.032737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7456 %
Double Excitation Contribution : 2.2544 %
||T1||/||T2|| : 6.5846
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 | | 0.933834 |
| 1 2 | 3 1 | 23 | | 0.227858 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.047780 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.036486 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.046331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.197733
Printed all double excitations greater than 0.030030
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4114 %
Double Excitation Contribution : 2.5886 %
||T1||/||T2|| : 6.1344
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 | | -0.265687 |
| 1 2 | 3 1 | 23 | | 0.926852 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.056377 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.037364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.197394
Printed all double excitations greater than 0.032179
*******************************************************************************
--------------------------
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 0.3835191331 10.4360864831
2 0.4685864632 12.7508862868
3 0.5991751036 16.3043839531
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.845252224665387
@@ 2 2 -458.760184894543102
@@ 2 3 -458.629596254182559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2114 %
Double Excitation Contribution (+/-): 0.2152 % / 0.5734 %
||T1||/||T2|| : 11.2164
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 | | 0.971368 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.029942 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.021526 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.028142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199210
Printed all double excitations greater than 0.017761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4566 %
Double Excitation Contribution (+/-): 0.1281 % / 0.4153 %
||T1||/||T2|| : 13.5286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.884372 |
| 1 2 | 3 1 | 23 | | 0.345908 |
| 1 2 | 5 1 | 25 | | -0.216318 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.015580 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.020705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.199456
Printed all double excitations greater than 0.014743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2715 %
Double Excitation Contribution (+/-): 0.1844 % / 0.5441 %
||T1||/||T2|| : 11.6736
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 | | -0.401288 |
| 1 2 | 3 1 | 23 | | 0.882398 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.019010 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.017831 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.017656 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.018242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.199270
Printed all double excitations greater than 0.017070
*******************************************************************************
--------------------------
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 0.3952445195 10.7551504769
2 0.5100336389 13.8787213079
3 0.6193659450 16.8538046960
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.833526838284513
@@ 3 2 -458.718737718888690
@@ 3 3 -458.609405412780177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3208 %
Double Excitation Contribution : 2.6792 %
||T1||/||T2|| : 6.0269
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 | | 0.975137 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.057613 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.076492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.197303
Printed all double excitations greater than 0.032737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7456 %
Double Excitation Contribution : 2.2544 %
||T1||/||T2|| : 6.5846
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 | | 0.933834 |
| 1 3 | 3 1 | 27 | | 0.227858 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.036486 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.047780 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.046331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.197733
Printed all double excitations greater than 0.030030
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4114 %
Double Excitation Contribution : 2.5886 %
||T1||/||T2|| : 6.1344
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 | | -0.265687 |
| 1 3 | 3 1 | 27 | | 0.926852 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.037364 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.056377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.197394
Printed all double excitations greater than 0.032179
*******************************************************************************
--------------------------
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 0.3835191331 10.4360864831
2 0.4685864632 12.7508862868
3 0.5991751036 16.3043839531
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.845252224665387
@@ 3 2 -458.760184894543102
@@ 3 3 -458.629596254182559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2114 %
Double Excitation Contribution (+/-): 0.2152 % / 0.5734 %
||T1||/||T2|| : 11.2164
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 | | 0.971368 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.028142 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.029942 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.021526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199210
Printed all double excitations greater than 0.017761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4566 %
Double Excitation Contribution (+/-): 0.1281 % / 0.4153 %
||T1||/||T2|| : 13.5286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.884372 |
| 1 3 | 3 1 | 27 | | 0.345908 |
| 1 3 | 5 1 | 29 | | -0.216318 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.015580 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.020705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.199456
Printed all double excitations greater than 0.014743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2715 %
Double Excitation Contribution (+/-): 0.1844 % / 0.5441 %
||T1||/||T2|| : 11.6736
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 | | -0.401288 |
| 1 3 | 3 1 | 27 | | 0.882398 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.017656 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.017831 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.018242 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.019010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.199270
Printed all double excitations greater than 0.017070
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3789
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6193774552 16.8541179047
2 0.6219004053 16.9227708691
3 0.6884614056 18.7339878225
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.609393902572151
@@ 4 2 -458.606870952475788
@@ 4 3 -458.540309952145435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6072 %
Double Excitation Contribution : 2.3928 %
||T1||/||T2|| : 6.3869
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 | | 0.693262 |
| 3 2 | 1 1 | 9 | | 0.693261 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.044747 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.039355 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.039354 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.044747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197593
Printed all double excitations greater than 0.030937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7367 %
Double Excitation Contribution : 2.2633 %
||T1||/||T2|| : 6.5713
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 | | 0.689665 |
| 3 2 | 1 1 | 9 | | -0.689663 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.036532 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.036532 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.036532 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.036532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197724
Printed all double excitations greater than 0.030089
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9599 %
Double Excitation Contribution : 2.0401 %
||T1||/||T2|| : 6.9295
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 | | -0.691238 |
| 3 2 | 2 1 | 10 | | 0.691263 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.008939 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.008939 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.010076 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.010075 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.009027 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | -0.007917 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.025259 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | 0.010180 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.013218 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | 0.021487 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.010534 |
| 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.006919 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.025258 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.006919 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.006143 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.015287 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.021487 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.015287 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.025258 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.021484 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.006918 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.015287 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.009026 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | -0.010179 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | 0.007916 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.013217 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.025258 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | 0.021484 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.010534 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.006142 |
| 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.006919 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.015287 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | -0.007491 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | -0.009832 |
| 4 1 2 2 | 4 3 1 1 | 24 23 | 1014 | 0.005725 |
| 4 1 2 2 | 4 5 1 1 | 24 25 | 1104 | -0.007491 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | -0.009831 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | 1236 | -0.007491 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | -0.009832 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | 1374 | -0.011066 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | 0.007575 |
| 4 1 2 2 | 4 15 1 1 | 24 35 | 1554 | -0.007440 |
| 4 1 2 2 | 4 16 1 1 | 24 36 | 1599 | 0.006110 |
| 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | -0.011067 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.007575 |
| 1 1 3 2 | 7 1 1 1 | 31 21 | 931 | 0.005724 |
| 1 1 3 2 | 8 1 1 1 | 32 21 | 932 | 0.006110 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | 944 | 0.007440 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | 1032 | -0.007441 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | 0.007491 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | 0.009831 |
| 1 1 3 2 | 3 8 1 1 | 27 28 | 1242 | -0.011067 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | 0.007575 |
| 1 1 3 2 | 7 8 1 1 | 31 28 | 1246 | 0.007441 |
| 1 1 3 2 | 8 8 1 1 | 32 28 | 1247 | 0.006110 |
| 1 1 3 2 | 20 8 1 1 | 44 28 | 1259 | 0.005724 |
| 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | 0.011066 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.007575 |
| 1 1 3 2 | 18 15 1 1 | 42 35 | 1572 | 0.005724 |
| 1 1 3 2 | 18 16 1 1 | 42 36 | 1617 | -0.006110 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.008778 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.009009 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.010912 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.013908 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.008771 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.008778 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | -0.009284 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.018380 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | 0.008994 |
| 4 1 1 1 | 2 8 2 2 | 6 29 | 2815 | -0.006766 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.013908 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.013178 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.009009 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.014065 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.011489 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.012644 |
| 3 1 2 1 | 3 7 1 2 | 11 28 | 2792 | 0.006712 |
| 3 1 2 1 | 4 7 1 2 | 12 28 | 2793 | -0.005805 |
| 3 1 2 1 | 9 7 1 2 | 17 28 | 2798 | -0.006709 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.009896 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | -0.007379 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.012643 |
| 3 1 2 1 | 8 12 1 2 | 16 33 | 2937 | 0.006626 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.009007 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.013906 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.013180 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.008778 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.007783 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.013180 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.006980 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.006664 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.012644 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.007304 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.008957 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.012098 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.012644 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | -0.007809 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.010256 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.009007 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.010913 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.013907 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.008771 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.006980 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.008778 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.011488 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.012643 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.006663 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.007304 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.008957 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | 0.009283 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.012097 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.009896 |
| 3 2 2 2 | 7 8 1 1 | 15 50 | 3412 | -0.006712 |
| 3 2 2 2 | 8 8 1 1 | 16 50 | 3413 | 0.005805 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | 0.007378 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | -0.008994 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.007782 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.013179 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.012643 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.014062 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.018379 |
| 2 2 3 2 | 3 8 1 1 | 21 50 | 3418 | 0.006709 |
| 2 2 3 2 | 2 9 1 1 | 20 51 | 3445 | 0.006765 |
| 4 3 1 3 | 2 4 1 1 | 2 56 | 3567 | -0.006625 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.012643 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.012643 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | 0.007809 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.010256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197949
Printed all double excitations greater than 0.005713
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7550
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5995627081 16.3149312092
2 0.6237279548 16.9725010193
3 0.6543791246 17.8065617772
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.629208649639736
@@ 4 2 -458.605043403027366
@@ 4 3 -458.574392233228536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3916 %
Double Excitation Contribution (+/-): 0.1486 % / 0.4598 %
||T1||/||T2|| : 12.7811
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 | | 0.688781 |
| 3 2 | 1 1 | 9 | | 0.688777 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.016628 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.016627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.199391
Printed all double excitations greater than 0.015600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2884 %
Double Excitation Contribution (+/-): 0.1540 % / 0.5576 %
||T1||/||T2|| : 11.8123
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 | | -0.696484 |
| 3 2 | 1 1 | 9 | | 0.696484 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.021238 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.021237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199287
Printed all double excitations greater than 0.016871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5488 %
Double Excitation Contribution (+/-): 0.0998 % / 0.3515 %
||T1||/||T2|| : 14.8529
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 | | 0.686570 |
| 3 2 | 2 1 | 10 | | 0.686571 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004519 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | -0.004520 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | 0.005026 |
| 3 2 1 1 | 5 2 2 1 | 15 2 | (-) 60 | -0.002757 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | -0.005026 |
| 3 2 1 1 | 2 5 1 2 | 2 15 | (-) 632 | 0.002757 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.004820 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | (-) 68 | 0.003215 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | 0.006166 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | (-) 517 | -0.002770 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.002735 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | -0.004585 |
| 1 2 3 1 | 3 2 1 1 | 27 2 | (-) 72 | 0.003067 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | 0.004190 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.011541 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | 0.003264 |
| 1 2 3 1 | 3 2 1 2 | 27 12 | (-) 522 | 0.003190 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | (-) 526 | -0.003598 |
| 1 2 3 1 | 8 2 1 2 | 32 12 | (-) 527 | -0.002762 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | -0.003851 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | 0.008795 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | 0.006731 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | 0.004190 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.011541 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | -0.003851 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | -0.008795 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | -0.003264 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | -0.006731 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.004820 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | (-) 1137 | 0.002770 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | (-) 1172 | -0.003215 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.002735 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | 0.006166 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | -0.004585 |
| 3 1 1 2 | 2 11 1 1 | 2 31 | (-) 1352 | -0.003067 |
| 3 1 1 2 | 2 11 2 1 | 12 31 | (-) 1362 | -0.003190 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | (-) 1542 | -0.003598 |
| 3 1 1 2 | 2 16 2 1 | 12 36 | (-) 1587 | 0.002762 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | (-) 923 | -0.002922 |
| 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | -0.004630 |
| 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | -0.004031 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | -0.005157 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | -0.005233 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | -0.004030 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | -0.006332 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | -0.005158 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | (+) 1374 | 0.004790 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | (-) 1374 | -0.005373 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | (+) 1419 | -0.003798 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | 0.003591 |
| 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | 0.003609 |
| 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | 0.003823 |
| 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | -0.003662 |
| 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | 0.003058 |
| 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | 0.004752 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | -0.003540 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | 0.003540 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | (-) 1212 | 0.002922 |
| 1 1 3 2 | 3 8 1 1 | 27 28 | (-) 1242 | -0.005373 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | 0.003591 |
| 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | 0.003662 |
| 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | 0.003057 |
| 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | -0.004630 |
| 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | -0.003581 |
| 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | 0.004752 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.004630 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | 0.003405 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | 0.005322 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | 0.006808 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | -0.004288 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | (+) 2615 | 0.003027 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | 0.004316 |
| 4 1 1 1 | 1 2 1 2 | 1 23 | (+) 2642 | -0.002802 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | (+) 2671 | -0.002775 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | 0.004419 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | 0.007221 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | (-) 2812 | -0.003675 |
| 3 1 2 1 | 7 19 1 1 | 15 19 | (+) 2544 | 0.002941 |
| 3 1 2 1 | 7 19 1 1 | 15 19 | (-) 2544 | -0.003350 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | -0.004519 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | -0.004640 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | 0.004677 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | -0.008014 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | 0.003904 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | 0.004185 |
| 3 1 2 1 | 3 7 1 2 | 11 28 | (-) 2792 | -0.003159 |
| 3 1 2 1 | 4 7 1 2 | 12 28 | (-) 2793 | 0.002936 |
| 3 1 2 1 | 9 7 1 2 | 17 28 | (-) 2798 | 0.003262 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | -0.004888 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | 0.003635 |
| 3 1 2 1 | 8 12 1 2 | 16 33 | (-) 2937 | -0.002991 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | -0.004519 |
| 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | 0.004677 |
| 2 1 3 1 | 3 20 1 1 | 21 20 | (+) 2578 | -0.003110 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.003764 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.004892 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | -0.003683 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | -0.006423 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | -0.003492 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | (+) 2611 | -0.002933 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | -0.002701 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | 0.005019 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | -0.006218 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.003121 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.003444 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | 0.003398 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | -0.004208 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | 0.005529 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | 0.003796 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004001 |
| 2 1 3 1 | 1 20 1 2 | 19 41 | (+) 3164 | 0.002941 |
| 2 1 3 1 | 1 20 1 2 | 19 41 | (-) 3164 | -0.003351 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.004631 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | 0.003405 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | -0.005322 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | -0.006808 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | -0.004288 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | -0.003492 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | (+) 3231 | -0.002933 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | (+) 3235 | -0.003027 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | -0.004316 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | 0.003904 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | 0.004185 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.003121 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.003444 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | 0.003398 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | -0.004208 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | (+) 3291 | -0.002775 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | 0.004419 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | 0.005529 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (+) 3432 | 0.003110 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | -0.004887 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | 0.004640 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | -0.002701 |
| 3 2 2 2 | 7 8 1 1 | 15 50 | (-) 3412 | -0.003159 |
| 3 2 2 2 | 8 8 1 1 | 16 50 | (-) 3413 | 0.002936 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | 0.003635 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | (-) 3442 | -0.003675 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.003764 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.004892 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.003683 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | 0.006423 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | -0.006218 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | -0.008014 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | -0.005019 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | 0.007221 |
| 2 2 3 2 | 3 8 1 1 | 21 50 | (-) 3418 | 0.003262 |
| 4 3 1 3 | 2 4 1 1 | 2 56 | (-) 3567 | -0.002991 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | 0.003796 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (+) 3557 | 0.002802 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.199548
Printed all double excitations greater than 0.002687
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster RSTAR energy : -459.2287713577819090
Iter. 1: Coupled cluster CCSD energy : -459.2445767912153087
Iter. 2: Coupled cluster CCSD energy : -459.2484699625422309
Iter. 3: Coupled cluster CCSD energy : -459.2484429843196381
Iter. 4: Coupled cluster CCSD energy : -459.2484327239745880
Iter. 5: Coupled cluster CCSD energy : -459.2484315387534934
Iter. 6: Coupled cluster CCSD energy : -459.2484321134764969
Iter. 7: Coupled cluster CCSD energy : -459.2484323459696043
Iter. 8: Coupled cluster CCSD energy : -459.2484323099012613
Iter. 9: Coupled cluster CCSD energy : -459.2484323122283172
CCSD energy converged to within 0.10D-07 is -459.248432312228
Final 2-norm of the CC vector function: 1.97336283D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.0224709220
Total RSTAR energy: -459.2287713578
Total CCSD energy: -459.2484323122
+--------------------------------------------+
! 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 0.5779225357 15.7260721616
2 0.6144975769 16.7213296603
3 0.6575335172 17.8923971662
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.670509776562653
@@ 1 2 -458.633934735357002
@@ 1 3 -458.590898795075475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9733 %
Double Excitation Contribution : 6.0267 %
||T1||/||T2|| : 3.9488
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 | | 0.956209 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.076906 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.062337 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | 0.065037 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.062337 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | 0.065037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.193880
Printed all double excitations greater than 0.049099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9275 %
Double Excitation Contribution : 3.0725 %
||T1||/||T2|| : 5.6167
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 | | -0.690994 |
| 3 3 | 1 1 | 53 | | 0.690994 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.052733 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.052733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196904
Printed all double excitations greater than 0.035057
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3761 %
Double Excitation Contribution : 4.6239 %
||T1||/||T2|| : 4.5417
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 | | -0.660029 |
| 2 2 | 1 1 | 43 | | 0.469483 |
| 3 3 | 1 1 | 53 | | 0.469483 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | 0.045096 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | 0.049290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.195321
Printed all double excitations greater than 0.043007
--------------------------
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 0.5576202723 15.1736194738
2 0.5745072118 15.6331364718
3 0.5965517071 16.2329977043
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.690812039890830
@@ 1 2 -458.673925100425379
@@ 1 3 -458.651880605082226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9887 %
Double Excitation Contribution (+/-): 0.2348 % / 0.7765 %
||T1||/||T2|| : 9.8935
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 | | 0.716121 |
| 2 2 | 1 1 | 43 | | -0.460754 |
| 3 3 | 1 1 | 53 | | -0.460754 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.024804 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.022021 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | 0.024665 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.022021 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | 0.024665 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.020249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198986
Printed all double excitations greater than 0.020113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8536 %
Double Excitation Contribution (+/-): 0.2289 % / 0.9175 %
||T1||/||T2|| : 9.2861
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 | | 0.570242 |
| 1 1 | 2 2 | 23 | | 0.277593 |
| 2 2 | 1 1 | 43 | | 0.443386 |
| 2 2 | 2 1 | 44 | | -0.270397 |
| 3 3 | 1 1 | 53 | | 0.443386 |
| 3 3 | 2 1 | 54 | | -0.270397 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.005785 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | 0.005080 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.006383 |
| 1 1 1 1 | 3 1 2 1 | 24 1 | (-) 277 | 0.007551 |
| 1 1 1 1 | 5 1 2 1 | 26 1 | (+) 326 | -0.008073 |
| 1 1 1 1 | 5 1 2 1 | 26 1 | (-) 326 | -0.006502 |
| 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | 0.004742 |
| 1 1 1 1 | 7 1 2 1 | 28 1 | (-) 379 | 0.005778 |
| 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | -0.006339 |
| 1 1 1 1 | 1 6 2 1 | 22 6 | (-) 237 | -0.004460 |
| 1 1 1 1 | 1 7 2 1 | 22 7 | (-) 238 | -0.005350 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.020251 |
| 1 1 1 1 | 5 1 2 2 | 26 22 | (-) 347 | 0.009876 |
| 1 1 1 1 | 8 1 2 2 | 29 22 | (-) 428 | -0.007688 |
| 1 1 1 1 | 9 1 2 2 | 30 22 | (-) 457 | -0.004454 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.008365 |
| 1 1 1 1 | 5 2 2 2 | 26 23 | (-) 348 | 0.005275 |
| 2 1 2 1 | 1 1 1 1 | 43 1 | (+) 904 | 0.006447 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.007647 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.011415 |
| 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | 0.006108 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.007711 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | -0.004701 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | 0.011675 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.021203 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | 0.018822 |
| 2 1 2 1 | 4 1 1 2 | 46 22 | (+) 1057 | -0.005685 |
| 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | -0.008345 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (+) 926 | 0.005240 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | 0.004449 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | 0.011189 |
| 2 1 2 1 | 4 2 1 2 | 46 23 | (-) 1058 | -0.004349 |
| 2 1 2 1 | 1 3 1 2 | 43 24 | (+) 927 | -0.008411 |
| 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | 0.008166 |
| 2 1 2 1 | 2 3 1 2 | 44 24 | (+) 970 | -0.004349 |
| 2 1 2 1 | 1 4 1 2 | 43 25 | (+) 928 | -0.007136 |
| 3 1 3 1 | 1 1 1 1 | 53 1 | (+) 1379 | 0.006447 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.007647 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.011415 |
| 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | 0.006108 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.007711 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | -0.004701 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | 0.011675 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.021203 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | 0.018822 |
| 3 1 3 1 | 4 1 1 2 | 56 22 | (+) 1562 | -0.005685 |
| 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | -0.008345 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (+) 1401 | 0.005240 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | 0.004449 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | 0.011189 |
| 3 1 3 1 | 4 2 1 2 | 56 23 | (-) 1563 | -0.004349 |
| 3 1 3 1 | 1 3 1 2 | 53 24 | (+) 1402 | -0.008411 |
| 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | 0.008166 |
| 3 1 3 1 | 2 3 1 2 | 54 24 | (+) 1455 | -0.004349 |
| 3 1 3 1 | 1 4 1 2 | 53 25 | (+) 1403 | 0.007136 |
| 2 2 2 2 | 4 1 1 1 | 46 43 | (-) 1078 | -0.005829 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.018363 |
| 3 2 3 2 | 4 1 1 1 | 56 43 | (-) 1583 | -0.004788 |
| 3 2 3 2 | 1 4 1 1 | 53 46 | (-) 1424 | 0.004788 |
| 3 3 3 3 | 4 1 1 1 | 56 53 | (-) 1593 | -0.005829 |
| 2 2 1 1 | 2 1 2 1 | 12 1 | (-) 2020 | -0.005562 |
| 2 2 1 1 | 2 1 2 2 | 12 11 | (-) 2030 | 0.009841 |
| 1 2 2 1 | 4 1 1 1 | 24 1 | (-) 2230 | -0.007898 |
| 1 2 2 1 | 4 2 1 1 | 24 2 | (-) 2231 | 0.006535 |
| 1 2 2 1 | 3 1 1 2 | 23 11 | (-) 2217 | 0.006456 |
| 1 2 2 1 | 4 1 1 2 | 24 11 | (-) 2240 | 0.010177 |
| 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | -0.013189 |
| 1 2 2 1 | 3 2 1 2 | 23 12 | (-) 2218 | -0.004860 |
| 4 2 3 1 | 1 1 1 1 | 42 1 | (-) 2815 | 0.007898 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | -0.006535 |
| 4 2 3 1 | 1 1 1 2 | 42 11 | (+) 2825 | -0.007136 |
| 4 2 3 1 | 1 1 1 2 | 42 11 | (-) 2825 | -0.010177 |
| 1 1 2 2 | 2 1 1 1 | 22 21 | (-) 2205 | 0.011454 |
| 1 1 2 2 | 3 1 1 1 | 23 21 | (-) 2227 | 0.005639 |
| 1 1 2 2 | 4 1 1 1 | 24 21 | (-) 2250 | 0.016782 |
| 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | -0.005769 |
| 1 1 2 2 | 6 1 1 1 | 26 21 | (-) 2299 | 0.005243 |
| 1 1 2 2 | 4 2 1 1 | 24 22 | (-) 2251 | 0.004705 |
| 1 1 2 2 | 4 3 1 1 | 24 23 | (-) 2252 | 0.006499 |
| 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | -0.016782 |
| 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | -0.004705 |
| 4 1 3 2 | 1 3 1 1 | 42 23 | (-) 2837 | -0.006499 |
| 4 1 3 2 | 2 4 1 1 | 43 24 | (+) 2880 | -0.004599 |
| 4 1 3 2 | 3 4 1 1 | 44 24 | (+) 2923 | -0.004648 |
| 4 1 3 2 | 1 10 1 1 | 42 30 | (+) 2844 | -0.004599 |
| 4 1 3 2 | 1 11 1 1 | 42 31 | (+) 2845 | 0.004648 |
| 3 3 1 1 | 2 1 2 1 | 12 1 | (-) 3055 | -0.005562 |
| 3 3 1 1 | 2 1 2 2 | 12 11 | (-) 3065 | 0.009841 |
| 4 3 2 1 | 1 1 1 1 | 21 1 | (-) 3199 | 0.007898 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | -0.006535 |
| 4 3 2 1 | 1 1 1 2 | 21 11 | (+) 3209 | -0.007136 |
| 4 3 2 1 | 1 1 1 2 | 21 11 | (-) 3209 | -0.010177 |
| 1 3 3 1 | 4 1 1 1 | 28 1 | (-) 3367 | 0.007898 |
| 1 3 3 1 | 4 2 1 1 | 28 2 | (-) 3368 | -0.006535 |
| 1 3 3 1 | 3 1 1 2 | 27 11 | (-) 3350 | 0.006456 |
| 1 3 3 1 | 4 1 1 2 | 28 11 | (-) 3377 | -0.010177 |
| 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | -0.013189 |
| 1 3 3 1 | 3 2 1 2 | 27 12 | (-) 3351 | -0.004860 |
| 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | 0.016782 |
| 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | 0.004705 |
| 1 4 3 2 | 3 1 1 1 | 27 21 | (-) 3360 | 0.006499 |
| 1 1 3 3 | 2 1 1 1 | 26 25 | (-) 3338 | 0.011454 |
| 1 1 3 3 | 3 1 1 1 | 27 25 | (-) 3364 | 0.005639 |
| 1 1 3 3 | 4 1 1 1 | 28 25 | (-) 3391 | -0.016782 |
| 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | -0.005769 |
| 1 1 3 3 | 6 1 1 1 | 30 25 | (-) 3448 | 0.005243 |
| 1 1 3 3 | 4 2 1 1 | 28 26 | (-) 3392 | -0.004705 |
| 1 1 3 3 | 4 3 1 1 | 28 27 | (-) 3393 | -0.006499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198850
Printed all double excitations greater than 0.004283
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1493 %
Double Excitation Contribution (+/-): 0.1444 % / 0.7063 %
||T1||/||T2|| : 10.7956
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 | | 0.687384 |
| 3 3 | 1 1 | 53 | | -0.687384 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (-) 1421 | 0.037244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.199147
Printed all double excitations greater than 0.018447
*******************************************************************************
--------------------------
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 0.3933400912 10.7033283481
2 0.5058479261 13.7648222701
3 0.6138180294 16.7028382323
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.855092220979657
@@ 2 2 -458.742584386085923
@@ 2 3 -458.634614282855296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4641 %
Double Excitation Contribution : 3.5359 %
||T1||/||T2|| : 5.2232
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 | | 0.969914 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.086497 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.060276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196432
Printed all double excitations greater than 0.037608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5805 %
Double Excitation Contribution : 3.4195 %
||T1||/||T2|| : 5.3145
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 | | 0.926816 |
| 1 2 | 3 1 | 23 | | 0.226832 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.058189 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.039444 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.057270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.196551
Printed all double excitations greater than 0.036984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0139 %
Double Excitation Contribution : 3.9861 %
||T1||/||T2|| : 4.9079
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 | | -0.264711 |
| 1 2 | 3 1 | 23 | | 0.918255 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.070596 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.041684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.195973
Printed all double excitations greater than 0.039930
*******************************************************************************
--------------------------
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 0.3818298357 10.3901183627
2 0.4659279937 12.6785456505
3 0.5949664120 16.1898596298
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.866602476504738
@@ 2 2 -458.782504318537406
@@ 2 3 -458.653465900196522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0207 %
Double Excitation Contribution (+/-): 0.2079 % / 0.7714 %
||T1||/||T2|| : 10.0555
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 | | 0.969385 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.033957 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.021177 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.030589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2365 %
Double Excitation Contribution (+/-): 0.1300 % / 0.6335 %
||T1||/||T2|| : 11.4007
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 | | 0.882911 |
| 1 2 | 3 1 | 23 | | 0.344909 |
| 1 2 | 5 1 | 25 | | -0.218564 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.017549 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.025299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.199235
Printed all double excitations greater than 0.017476
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9751 %
Double Excitation Contribution (+/-): 0.1868 % / 0.8381 %
||T1||/||T2|| : 9.8271
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 | | -0.399677 |
| 1 2 | 3 1 | 23 | | 0.881054 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.023389 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.020749 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.023052 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.021171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.198972
Printed all double excitations greater than 0.020247
*******************************************************************************
--------------------------
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 0.3933400912 10.7033283481
2 0.5058479261 13.7648222701
3 0.6138180294 16.7028382323
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.855092220979657
@@ 3 2 -458.742584386085923
@@ 3 3 -458.634614282855239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4641 %
Double Excitation Contribution : 3.5359 %
||T1||/||T2|| : 5.2232
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 | | 0.969914 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.060276 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.086497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196432
Printed all double excitations greater than 0.037608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5805 %
Double Excitation Contribution : 3.4195 %
||T1||/||T2|| : 5.3145
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 | | 0.926816 |
| 1 3 | 3 1 | 27 | | 0.226832 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.039444 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.058189 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.057270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.196551
Printed all double excitations greater than 0.036984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0139 %
Double Excitation Contribution : 3.9861 %
||T1||/||T2|| : 4.9079
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 | | -0.264711 |
| 1 3 | 3 1 | 27 | | 0.918255 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.041684 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.070596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.195973
Printed all double excitations greater than 0.039930
*******************************************************************************
--------------------------
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 0.3818298357 10.3901183627
2 0.4659279937 12.6785456505
3 0.5949664120 16.1898596298
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.866602476504738
@@ 3 2 -458.782504318537406
@@ 3 3 -458.653465900196522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0207 %
Double Excitation Contribution (+/-): 0.2079 % / 0.7714 %
||T1||/||T2|| : 10.0555
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 | | 0.969385 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.030589 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.033957 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.021177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2365 %
Double Excitation Contribution (+/-): 0.1300 % / 0.6335 %
||T1||/||T2|| : 11.4007
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 | | 0.882911 |
| 1 3 | 3 1 | 27 | | 0.344909 |
| 1 3 | 5 1 | 29 | | -0.218564 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.017549 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.025299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.199235
Printed all double excitations greater than 0.017476
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9751 %
Double Excitation Contribution (+/-): 0.1868 % / 0.8381 %
||T1||/||T2|| : 9.8271
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 | | -0.399677 |
| 1 3 | 3 1 | 27 | | 0.881054 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.023052 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.020749 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.021171 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.023389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.198972
Printed all double excitations greater than 0.020247
*******************************************************************************
--------------------------
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 0.6144975591 16.7213291764
2 0.6168144903 16.7843760826
3 0.6808950794 18.5280976134
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.633934753142455
@@ 4 2 -458.631617821898544
@@ 4 3 -458.567537232786776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2675 %
Double Excitation Contribution : 3.7325 %
||T1||/||T2|| : 5.0785
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 | | 0.688637 |
| 3 2 | 1 1 | 9 | | 0.688637 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.057545 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.047561 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.047561 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.057545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196232
Printed all double excitations greater than 0.038640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4706 %
Double Excitation Contribution : 3.5294 %
||T1||/||T2|| : 5.2281
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 | | 0.684615 |
| 3 2 | 1 1 | 9 | | -0.684615 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044453 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.044453 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.044453 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.044453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196439
Printed all double excitations greater than 0.037574
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4767 %
Double Excitation Contribution : 3.5233 %
||T1||/||T2|| : 5.2328
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 | | -0.685640 |
| 3 2 | 2 1 | 10 | | 0.685641 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009689 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009689 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.009325 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.009325 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.011299 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | -0.010248 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.031721 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | 0.015063 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.017632 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | 0.030040 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.014144 |
| 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.009543 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.031721 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009543 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.010052 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.018799 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.030040 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.018799 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.031721 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.030040 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009543 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.018799 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.011299 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | -0.015063 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | 0.010248 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.017632 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.031721 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | 0.030040 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.014144 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.010052 |
| 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.009543 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.018799 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | -0.011440 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | -0.015052 |
| 4 1 2 2 | 4 5 1 1 | 24 25 | 1104 | -0.011440 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | -0.015052 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | 1236 | -0.011440 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | -0.015052 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | 1374 | -0.014186 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | 0.008719 |
| 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | -0.014186 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.008719 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | 0.011440 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | 0.015052 |
| 1 1 3 2 | 3 8 1 1 | 27 28 | 1242 | -0.014186 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | 0.008719 |
| 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | 0.014186 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.008719 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 2141 | -0.007523 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.011634 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.010333 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.017467 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.021118 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.012412 |
| 4 1 1 1 | 4 21 2 1 | 8 21 | 2593 | 0.007523 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.011634 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | -0.010549 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.021541 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | 0.008680 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.021118 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.023102 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.010333 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.022191 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.017189 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.018250 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.010727 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | -0.007852 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.018250 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.010333 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.021118 |
| 2 1 3 1 | 4 4 1 1 | 22 4 | 2131 | 0.007523 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.023102 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.011634 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.008134 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.013234 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | 2607 | 0.009145 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.023102 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | -0.008246 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.010109 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.009910 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | 2638 | -0.007663 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.018250 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.008293 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.009501 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.012015 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.018250 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | -0.008502 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.011541 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.010333 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.017467 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.008134 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.021118 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.012412 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.010109 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.011634 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.017189 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.018250 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.009910 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.008293 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.009501 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | 0.010549 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.012015 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.010727 |
| 3 2 2 2 | 4 1 1 1 | 12 43 | 3213 | 0.007523 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | 0.007852 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | -0.008680 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.013234 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | 3227 | -0.009145 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.023102 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | 0.008246 |
| 2 2 3 2 | 1 2 1 1 | 19 44 | 3248 | 0.007663 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.018250 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.022191 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.021541 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.018250 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.018250 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | 0.008502 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.011541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196445
Printed all double excitations greater than 0.007508
*******************************************************************************
--------------------------
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 0.5965519406 16.2330040578
2 0.6180864757 16.8189885665
3 0.6503774889 17.6976717311
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.651880371592824
@@ 4 2 -458.630345836481695
@@ 4 3 -458.598054823361736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1493 %
Double Excitation Contribution (+/-): 0.1445 % / 0.7062 %
||T1||/||T2|| : 10.7958
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 | | 0.687379 |
| 3 2 | 1 1 | 9 | | 0.687379 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.020475 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.020475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199147
Printed all double excitations greater than 0.018447
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9270 %
Double Excitation Contribution (+/-): 0.1577 % / 0.9153 %
||T1||/||T2|| : 9.6021
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 | | -0.695693 |
| 3 2 | 1 1 | 9 | | 0.695693 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.027167 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.027167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198924
Printed all double excitations greater than 0.020717
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2888 %
Double Excitation Contribution (+/-): 0.1059 % / 0.6052 %
||T1||/||T2|| : 11.8159
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 | | 0.685820 |
| 3 2 | 2 1 | 10 | | 0.685820 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004969 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | -0.004969 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | 0.005357 |
| 3 2 1 1 | 5 2 2 1 | 15 2 | (-) 60 | -0.003468 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | -0.005357 |
| 3 2 1 1 | 2 5 1 2 | 2 15 | (-) 632 | 0.003468 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.006364 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | (-) 68 | 0.003423 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | 0.006747 |
| 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | 0.003444 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | (-) 517 | -0.004095 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.004301 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | -0.004762 |
| 1 2 3 1 | 3 2 1 1 | 27 2 | (-) 72 | 0.003902 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | 0.004075 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.015715 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | 0.004697 |
| 1 2 3 1 | 3 2 1 2 | 27 12 | (-) 522 | 0.004026 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | (-) 526 | -0.003517 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | -0.004452 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | 0.013749 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | 0.008693 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | 0.004075 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.015715 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | -0.004452 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | -0.013749 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | -0.004697 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | -0.008693 |
| 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | -0.003444 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.006364 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | (-) 1137 | 0.004095 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | (-) 1172 | -0.003423 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.004301 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | 0.006747 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | -0.004762 |
| 3 1 1 2 | 2 11 1 1 | 2 31 | (-) 1352 | -0.003902 |
| 3 1 1 2 | 2 11 2 1 | 12 31 | (-) 1362 | -0.004026 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | (-) 1542 | -0.003517 |
| 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | -0.004701 |
| 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | -0.006426 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | -0.007905 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | -0.005410 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | -0.006426 |
| 4 1 2 2 | 2 8 1 1 | 22 28 | (+) 1237 | -0.004158 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | -0.006814 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | -0.007905 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | (+) 1374 | 0.004569 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | (-) 1374 | -0.007155 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | (+) 1419 | -0.003567 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | 0.004258 |
| 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | 0.003839 |
| 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | 0.003971 |
| 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | -0.004013 |
| 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | 0.003796 |
| 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | 0.005185 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | -0.003530 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | 0.003530 |
| 1 1 3 2 | 3 8 1 1 | 27 28 | (-) 1242 | -0.007155 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | 0.004258 |
| 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | 0.004013 |
| 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | 0.003796 |
| 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | -0.004701 |
| 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | -0.003717 |
| 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | 0.005185 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.005461 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | 0.004696 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | 0.005735 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | 0.010916 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | -0.006244 |
| 4 1 1 1 | 4 21 2 1 | 8 21 | (-) 2593 | -0.003800 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | 0.006000 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | 0.005289 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | 0.008176 |
| 3 1 2 1 | 7 19 1 1 | 15 19 | (-) 2544 | -0.003758 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | -0.005354 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | -0.003618 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | 0.007185 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | -0.012321 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | 0.005455 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | 0.005758 |
| 3 1 2 1 | 3 7 1 2 | 11 28 | (-) 2792 | -0.003386 |
| 3 1 2 1 | 4 7 1 2 | 12 28 | (-) 2793 | 0.003704 |
| 3 1 2 1 | 9 7 1 2 | 17 28 | (-) 2798 | 0.003679 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | -0.005467 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | 0.004009 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | (-) 2875 | 0.003503 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | -0.005354 |
| 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | 0.007185 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.003848 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.006254 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005068 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (-) 2607 | -0.004898 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | -0.004585 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | -0.011898 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | (-) 2609 | 0.004246 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | -0.005121 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | 0.005421 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (-) 2638 | 0.003764 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | -0.009193 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.004101 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | 0.003416 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | -0.004835 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | 0.005858 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | 0.004489 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004222 |
| 2 1 3 1 | 1 20 1 2 | 19 41 | (-) 3164 | -0.003758 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.005461 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | 0.004696 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.003848 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | -0.005735 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | -0.010916 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | -0.006244 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | -0.005121 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | -0.006000 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | 0.005455 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | 0.005758 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.004101 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | 0.003416 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | -0.004835 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | 0.005289 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | 0.005858 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | -0.005467 |
| 3 2 2 2 | 4 1 1 1 | 12 43 | (-) 3213 | 0.003800 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | 0.003618 |
| 3 2 2 2 | 7 8 1 1 | 15 50 | (-) 3412 | -0.003386 |
| 3 2 2 2 | 8 8 1 1 | 16 50 | (-) 3413 | 0.003704 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | 0.004009 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.006254 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005068 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (-) 3227 | -0.004898 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.004585 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | 0.011898 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | (-) 3229 | 0.004246 |
| 2 2 3 2 | 1 2 1 1 | 19 44 | (-) 3248 | 0.003764 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | -0.009193 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | -0.012321 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | -0.005421 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | 0.008176 |
| 2 2 3 2 | 3 8 1 1 | 21 50 | (-) 3418 | 0.003679 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | (-) 3505 | 0.003503 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | 0.004489 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199288
Printed all double excitations greater than 0.003373
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster RSTAR energy : -459.2484323122283172
Iter. 1: Coupled cluster CC3 energy : -459.2551662592227899
Iter. 2: Coupled cluster CC3 energy : -459.2555627960118727
Iter. 3: Coupled cluster CC3 energy : -459.2556334466187309
Iter. 4: Coupled cluster CC3 energy : -459.2556350831183636
Iter. 5: Coupled cluster CC3 energy : -459.2556345621874243
Iter. 6: Coupled cluster CC3 energy : -459.2556346984334255
Iter. 7: Coupled cluster CC3 energy : -459.2556347209876435
Iter. 8: Coupled cluster CC3 energy : -459.2556347185051777
CC3 energy converged to within 0.10D-07 is -459.255634718505
Final 2-norm of the CC vector function: 2.48848474D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.0224709220
Total RSTAR energy: -459.2484323122
Total CC3 energy: -459.2556347185
+--------------------------------------------+
! 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= 0.657534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5749962976 15.6464451737
2 0.6126002768 16.6697014978
3 0.6552576771 17.8304684087
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.680638420891853
@@ 1 2 -458.643034441754310
@@ 1 3 -458.600377041384490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5672 %
Double Excitation Contribution : 7.4328 %
||T1||/||T2|| : 3.5290
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 | | 0.949120 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.086069 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.072760 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | 0.073189 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.072760 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | 0.073189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.192424
Printed all double excitations greater than 0.054526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4778 %
Double Excitation Contribution : 3.5222 %
||T1||/||T2|| : 5.2336
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 | | -0.689687 |
| 3 3 | 1 1 | 53 | | 0.689687 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056827 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196446
Printed all double excitations greater than 0.037535
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5925 %
Double Excitation Contribution : 5.4075 %
||T1||/||T2|| : 4.1824
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 | | -0.647284 |
| 2 2 | 1 1 | 43 | | 0.477174 |
| 3 3 | 1 1 | 53 | | 0.477174 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | 0.048661 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | 0.057120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.194517
Printed all double excitations greater than 0.046508
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= 0.655258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.574997 15.646466
2 0.612602 16.669742
3 0.655259 17.830503
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -458.600375760499560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5672 %
Double Excitation Contribution : 7.4328 %
||T1||/||T2|| : 3.5290
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 | | 0.949120 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.086069 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.072760 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | 0.073189 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.072760 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | 0.073189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.192424
Printed all double excitations greater than 0.054526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4778 %
Double Excitation Contribution : 3.5222 %
||T1||/||T2|| : 5.2336
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 | | -0.689687 |
| 3 3 | 1 1 | 53 | | 0.689687 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056827 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196446
Printed all double excitations greater than 0.037535
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5925 %
Double Excitation Contribution : 5.4075 %
||T1||/||T2|| : 4.1824
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 | | -0.647284 |
| 2 2 | 1 1 | 43 | | 0.477174 |
| 3 3 | 1 1 | 53 | | 0.477174 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | 0.048661 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | 0.057120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.194517
Printed all double excitations greater than 0.046508
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= 0.612602
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575046 15.647803
2 0.612651 16.671087
Converged root to diff. -0.000049 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -458.642983531174821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5926 %
Double Excitation Contribution : 7.4074 %
||T1||/||T2|| : 3.5355
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 | | 0.949255 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.085909 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.072536 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | 0.073051 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.072536 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | 0.073051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.192450
Printed all double excitations greater than 0.054433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4856 %
Double Excitation Contribution : 3.5144 %
||T1||/||T2|| : 5.2397
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 | | -0.689716 |
| 3 3 | 1 1 | 53 | | 0.689716 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056743 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196454
Printed all double excitations greater than 0.037494
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.575046
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575089 15.648961
Converged root to diff. -0.000043 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -458.680545953748322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6140 %
Double Excitation Contribution : 7.3860 %
||T1||/||T2|| : 3.5411
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 | | 0.949366 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.085778 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.072360 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | 0.072937 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.072360 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | 0.072937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.192472
Printed all double excitations greater than 0.054354
--------------------------
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= 0.596552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5563095712 15.1379534806
2 0.5731589633 15.5964487640
3 0.5952097903 16.1964822893
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.699325147342108
@@ 1 2 -458.682475755196890
@@ 1 3 -458.660424928207306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7190 %
Double Excitation Contribution (+/-): 0.2915 % / 0.9895 %
||T1||/||T2|| : 8.7786
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 | | 0.742350 |
| 2 2 | 1 1 | 43 | | -0.438969 |
| 3 3 | 1 1 | 53 | | -0.438969 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.028879 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.026867 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | 0.028691 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.026867 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | 0.028691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198715
Printed all double excitations greater than 0.022636
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6661 %
Double Excitation Contribution (+/-): 0.2734 % / 1.0606 %
||T1||/||T2|| : 8.6004
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 | | 0.541593 |
| 1 1 | 2 2 | 23 | | 0.271893 |
| 2 2 | 1 1 | 43 | | 0.468683 |
| 2 2 | 2 1 | 44 | | -0.262353 |
| 3 3 | 1 1 | 53 | | 0.468683 |
| 3 3 | 2 1 | 54 | | -0.262353 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.023651 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.023651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198662
Printed all double excitations greater than 0.023099
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0227 %
Double Excitation Contribution (+/-): 0.1657 % / 0.8116 %
||T1||/||T2|| : 10.0658
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 | | 0.687911 |
| 3 3 | 1 1 | 53 | | -0.687911 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (-) 1421 | 0.041603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.199020
Printed all double excitations greater than 0.019772
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= 0.595210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556309 15.137929
2 0.573158 15.596431
3 0.595210 16.196486
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 -458.660424798018596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7189 %
Double Excitation Contribution (+/-): 0.2915 % / 0.9896 %
||T1||/||T2|| : 8.7783
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 | | 0.742382 |
| 2 2 | 1 1 | 43 | | -0.438943 |
| 3 3 | 1 1 | 53 | | -0.438943 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.028880 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.026869 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | 0.028692 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.026869 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | 0.028692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198715
Printed all double excitations greater than 0.022637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6662 %
Double Excitation Contribution (+/-): 0.2734 % / 1.0605 %
||T1||/||T2|| : 8.6007
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 | | 0.541549 |
| 1 1 | 2 2 | 23 | | 0.271896 |
| 2 2 | 1 1 | 43 | | 0.468708 |
| 2 2 | 2 1 | 44 | | -0.262356 |
| 3 3 | 1 1 | 53 | | 0.468708 |
| 3 3 | 2 1 | 54 | | -0.262356 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.023650 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.023650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198662
Printed all double excitations greater than 0.023098
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0227 %
Double Excitation Contribution (+/-): 0.1657 % / 0.8116 %
||T1||/||T2|| : 10.0658
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 | | 0.687911 |
| 3 3 | 1 1 | 53 | | -0.687911 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (-) 1421 | 0.041603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.199020
Printed all double excitations greater than 0.019772
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= 0.573158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556324 15.138356
2 0.573177 15.596935
Converged root to diff. -0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -458.682457871481574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7210 %
Double Excitation Contribution (+/-): 0.2910 % / 0.9880 %
||T1||/||T2|| : 8.7856
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 | | 0.742296 |
| 2 2 | 1 1 | 43 | | -0.439026 |
| 3 3 | 1 1 | 53 | | -0.439026 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.028851 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.026826 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | 0.028666 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.026826 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | 0.028666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198717
Printed all double excitations greater than 0.022618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6677 %
Double Excitation Contribution (+/-): 0.2730 % / 1.0594 %
||T1||/||T2|| : 8.6056
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 | | 0.541681 |
| 1 1 | 2 2 | 23 | | 0.271894 |
| 2 2 | 1 1 | 43 | | 0.468650 |
| 2 2 | 2 1 | 44 | | -0.262338 |
| 3 3 | 1 1 | 53 | | 0.468650 |
| 3 3 | 2 1 | 54 | | -0.262338 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.023622 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.023622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198663
Printed all double excitations greater than 0.023085
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.556324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556314 15.138064
Converged root to diff. 0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -458.699321067866379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7210 %
Double Excitation Contribution (+/-): 0.2910 % / 0.9880 %
||T1||/||T2|| : 8.7856
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 | | 0.742296 |
| 2 2 | 1 1 | 43 | | -0.439026 |
| 3 3 | 1 1 | 53 | | -0.439026 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.028851 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.026826 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | 0.028666 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.026826 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | 0.028666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198717
Printed all double excitations greater than 0.022618
*******************************************************************************
--------------------------
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= 0.613818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3912512131 10.6464870824
2 0.5042436170 13.7211667971
3 0.6119349493 16.6515970163
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.864383505401122
@@ 2 2 -458.751391101524405
@@ 2 3 -458.643699769226544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8444 %
Double Excitation Contribution : 4.1556 %
||T1||/||T2|| : 4.8025
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 | | 0.966890 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.096073 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.069839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195800
Printed all double excitations greater than 0.040770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1690 %
Double Excitation Contribution : 3.8310 %
||T1||/||T2|| : 5.0103
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 | | 0.926133 |
| 1 2 | 3 1 | 23 | | 0.223594 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.064325 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.044990 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.062293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.196132
Printed all double excitations greater than 0.039146
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4319 %
Double Excitation Contribution : 4.5681 %
||T1||/||T2|| : 4.5707
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 | | -0.259801 |
| 1 2 | 3 1 | 23 | | 0.916457 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.076718 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.043291 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.046804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.195379
Printed all double excitations greater than 0.042746
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= 0.611935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391252 10.646508
2 0.504245 13.721208
3 0.611936 16.651628
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -458.643698629831079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8444 %
Double Excitation Contribution : 4.1556 %
||T1||/||T2|| : 4.8025
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 | | 0.966890 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.096073 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.069839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195800
Printed all double excitations greater than 0.040770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1690 %
Double Excitation Contribution : 3.8310 %
||T1||/||T2|| : 5.0103
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 | | 0.926134 |
| 1 2 | 3 1 | 23 | | 0.223593 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.064325 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.044990 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.062293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.196132
Printed all double excitations greater than 0.039146
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4319 %
Double Excitation Contribution : 4.5681 %
||T1||/||T2|| : 4.5707
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 | | -0.259797 |
| 1 2 | 3 1 | 23 | | 0.916457 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.076718 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.043291 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.046804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.195379
Printed all double excitations greater than 0.042746
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= 0.504245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391350 10.649171
2 0.504355 13.724204
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= 0.504355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391350 10.649170
2 0.504355 13.724202
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -458.751279556778115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8721 %
Double Excitation Contribution : 4.1279 %
||T1||/||T2|| : 4.8193
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 | | 0.967037 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.095601 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.069370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195829
Printed all double excitations greater than 0.040634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1842 %
Double Excitation Contribution : 3.8158 %
||T1||/||T2|| : 5.0207
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 | | 0.926233 |
| 1 2 | 3 1 | 23 | | 0.223566 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.064080 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.044758 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.062091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.196147
Printed all double excitations greater than 0.039068
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.391350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391449 10.651875
Converged root to diff. -0.000099 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -458.864185488830344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8980 %
Double Excitation Contribution : 4.1020 %
||T1||/||T2|| : 4.8351
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 | | 0.967171 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.095164 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.068930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195855
Printed all double excitations greater than 0.040507
*******************************************************************************
--------------------------
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= 0.594966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3801915663 10.3455387830
2 0.4651283902 12.6567873322
3 0.5935613706 16.1516265087
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.875443152241473
@@ 2 2 -458.790506328324966
@@ 2 3 -458.662073347862645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8394 %
Double Excitation Contribution (+/-): 0.2546 % / 0.9060 %
||T1||/||T2|| : 9.2282
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 | | 0.968952 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.037839 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.025008 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.035342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198836
Printed all double excitations greater than 0.021547
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1426 %
Double Excitation Contribution (+/-): 0.1483 % / 0.7090 %
||T1||/||T2|| : 10.7534
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 | | 0.884682 |
| 1 2 | 3 1 | 23 | | 0.342075 |
| 1 2 | 5 1 | 25 | | -0.216945 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.019871 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.027779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.199141
Printed all double excitations greater than 0.018519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8033 %
Double Excitation Contribution (+/-): 0.2251 % / 0.9716 %
||T1||/||T2|| : 9.0864
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 | | -0.396368 |
| 1 2 | 3 1 | 23 | | 0.881758 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.025411 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.023052 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.025525 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.023735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.198800
Printed all double excitations greater than 0.021879
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= 0.593561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380191 10.345520
2 0.465129 12.656795
3 0.593561 16.151616
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -458.662073744758573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8394 %
Double Excitation Contribution (+/-): 0.2546 % / 0.9060 %
||T1||/||T2|| : 9.2282
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 | | 0.968953 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.037839 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.025008 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.035342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198836
Printed all double excitations greater than 0.021547
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1426 %
Double Excitation Contribution (+/-): 0.1483 % / 0.7090 %
||T1||/||T2|| : 10.7534
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 | | 0.884683 |
| 1 2 | 3 1 | 23 | | 0.342075 |
| 1 2 | 5 1 | 25 | | -0.216944 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.019871 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.027779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.199141
Printed all double excitations greater than 0.018519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8033 %
Double Excitation Contribution (+/-): 0.2251 % / 0.9716 %
||T1||/||T2|| : 9.0864
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 | | -0.396365 |
| 1 2 | 3 1 | 23 | | 0.881760 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.025411 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.023052 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.025525 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.023735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.198800
Printed all double excitations greater than 0.021879
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= 0.465129
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380291 10.348244
2 0.465232 12.659601
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= 0.465232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380291 10.348245
2 0.465232 12.659601
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -458.790402935542261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8487 %
Double Excitation Contribution (+/-): 0.2522 % / 0.8991 %
||T1||/||T2|| : 9.2661
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 | | 0.969009 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.037614 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.024779 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.035068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.021459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1464 %
Double Excitation Contribution (+/-): 0.1475 % / 0.7061 %
||T1||/||T2|| : 10.7773
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 | | 0.884733 |
| 1 2 | 3 1 | 23 | | 0.342055 |
| 1 2 | 5 1 | 25 | | -0.216905 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.019778 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.027678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.199145
Printed all double excitations greater than 0.018478
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.380291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380356 10.350003
Converged root to diff. -0.000065 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -458.875279097747750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8541 %
Double Excitation Contribution (+/-): 0.2507 % / 0.8952 %
||T1||/||T2|| : 9.2880
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 | | 0.969044 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.037493 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.024660 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.034927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198851
Printed all double excitations greater than 0.021410
*******************************************************************************
--------------------------
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= 0.613818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3912512131 10.6464870824
2 0.5042436170 13.7211667971
3 0.6119349493 16.6515970163
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.864383505401179
@@ 3 2 -458.751391101524462
@@ 3 3 -458.643699769226600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8444 %
Double Excitation Contribution : 4.1556 %
||T1||/||T2|| : 4.8025
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 | | 0.966890 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.069839 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.096073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195800
Printed all double excitations greater than 0.040770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1690 %
Double Excitation Contribution : 3.8310 %
||T1||/||T2|| : 5.0103
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 | | 0.926133 |
| 1 3 | 3 1 | 27 | | 0.223594 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.044990 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.064325 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.062293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.196132
Printed all double excitations greater than 0.039146
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4319 %
Double Excitation Contribution : 4.5681 %
||T1||/||T2|| : 4.5707
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 | | -0.259801 |
| 1 3 | 3 1 | 27 | | 0.916457 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.043291 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.046804 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.076718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.195379
Printed all double excitations greater than 0.042746
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= 0.611935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391252 10.646508
2 0.504245 13.721208
3 0.611936 16.651628
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -458.643698629831079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8444 %
Double Excitation Contribution : 4.1556 %
||T1||/||T2|| : 4.8025
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 | | 0.966890 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.069839 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.096073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195800
Printed all double excitations greater than 0.040770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1690 %
Double Excitation Contribution : 3.8310 %
||T1||/||T2|| : 5.0103
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 | | 0.926134 |
| 1 3 | 3 1 | 27 | | 0.223593 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.044990 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.064325 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.062293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.196132
Printed all double excitations greater than 0.039146
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4319 %
Double Excitation Contribution : 4.5681 %
||T1||/||T2|| : 4.5707
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 | | -0.259797 |
| 1 3 | 3 1 | 27 | | 0.916457 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.043291 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.046804 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.076718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.195379
Printed all double excitations greater than 0.042746
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= 0.504245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391350 10.649171
2 0.504355 13.724204
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= 0.504355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391350 10.649170
2 0.504355 13.724202
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -458.751279556778115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8721 %
Double Excitation Contribution : 4.1279 %
||T1||/||T2|| : 4.8193
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 | | 0.967037 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.069370 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.095601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195829
Printed all double excitations greater than 0.040634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1842 %
Double Excitation Contribution : 3.8158 %
||T1||/||T2|| : 5.0207
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 | | 0.926233 |
| 1 3 | 3 1 | 27 | | 0.223566 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.044758 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.064080 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.062091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.196147
Printed all double excitations greater than 0.039068
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.391350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391449 10.651875
Converged root to diff. -0.000099 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -458.864185488830344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8980 %
Double Excitation Contribution : 4.1020 %
||T1||/||T2|| : 4.8351
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 | | 0.967171 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.068930 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.095164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195855
Printed all double excitations greater than 0.040507
*******************************************************************************
--------------------------
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= 0.594966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3801915663 10.3455387830
2 0.4651283902 12.6567873322
3 0.5935613706 16.1516265087
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.875443152241530
@@ 3 2 -458.790506328324966
@@ 3 3 -458.662073347862645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8394 %
Double Excitation Contribution (+/-): 0.2546 % / 0.9060 %
||T1||/||T2|| : 9.2282
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 | | 0.968952 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.035342 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.037839 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.025008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198836
Printed all double excitations greater than 0.021547
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1426 %
Double Excitation Contribution (+/-): 0.1483 % / 0.7090 %
||T1||/||T2|| : 10.7534
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 | | 0.884682 |
| 1 3 | 3 1 | 27 | | 0.342075 |
| 1 3 | 5 1 | 29 | | -0.216945 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.019871 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.027779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.199141
Printed all double excitations greater than 0.018519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8033 %
Double Excitation Contribution (+/-): 0.2251 % / 0.9716 %
||T1||/||T2|| : 9.0864
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 | | -0.396368 |
| 1 3 | 3 1 | 27 | | 0.881758 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.025525 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.023052 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.023735 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.025411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.198800
Printed all double excitations greater than 0.021879
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= 0.593561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380191 10.345520
2 0.465129 12.656795
3 0.593561 16.151616
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -458.662073744758573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8394 %
Double Excitation Contribution (+/-): 0.2546 % / 0.9060 %
||T1||/||T2|| : 9.2282
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 | | 0.968953 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.035342 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.037839 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.025008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198836
Printed all double excitations greater than 0.021547
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1426 %
Double Excitation Contribution (+/-): 0.1483 % / 0.7090 %
||T1||/||T2|| : 10.7534
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 | | 0.884683 |
| 1 3 | 3 1 | 27 | | 0.342075 |
| 1 3 | 5 1 | 29 | | -0.216944 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.019871 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.027779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.199141
Printed all double excitations greater than 0.018519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8033 %
Double Excitation Contribution (+/-): 0.2251 % / 0.9716 %
||T1||/||T2|| : 9.0864
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 | | -0.396365 |
| 1 3 | 3 1 | 27 | | 0.881760 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.025525 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.023052 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.023735 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.025411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.198800
Printed all double excitations greater than 0.021879
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= 0.465129
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380291 10.348244
2 0.465232 12.659601
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= 0.465232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380291 10.348245
2 0.465232 12.659601
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -458.790402935542261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8487 %
Double Excitation Contribution (+/-): 0.2522 % / 0.8991 %
||T1||/||T2|| : 9.2661
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 | | 0.969009 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.035068 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.037614 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.024779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.021459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1464 %
Double Excitation Contribution (+/-): 0.1475 % / 0.7061 %
||T1||/||T2|| : 10.7773
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 | | 0.884733 |
| 1 3 | 3 1 | 27 | | 0.342055 |
| 1 3 | 5 1 | 29 | | -0.216905 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.019778 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.027678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.199145
Printed all double excitations greater than 0.018478
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.380291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380356 10.350003
Converged root to diff. -0.000065 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -458.875279097747750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8541 %
Double Excitation Contribution (+/-): 0.2507 % / 0.8952 %
||T1||/||T2|| : 9.2880
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 | | 0.969044 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.034927 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.037493 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.024660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198851
Printed all double excitations greater than 0.021410
*******************************************************************************
--------------------------
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= 0.680895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6125744217 16.6689979453
2 0.6150570536 16.7365537956
3 0.6801940326 18.5090211581
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.643060296834335
@@ 4 2 -458.640577664938519
@@ 4 3 -458.575440685915055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7000 %
Double Excitation Contribution : 4.3000 %
||T1||/||T2|| : 4.7176
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 | | 0.686904 |
| 3 2 | 1 1 | 9 | | 0.686904 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.060866 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052400 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052400 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.060866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.195653
Printed all double excitations greater than 0.041473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9458 %
Double Excitation Contribution : 4.0542 %
||T1||/||T2|| : 4.8647
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 | | 0.683268 |
| 3 2 | 1 1 | 9 | | -0.683268 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.049421 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049421 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.049421 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.049421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.195904
Printed all double excitations greater than 0.040270
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1660 %
Double Excitation Contribution : 3.8340 %
||T1||/||T2|| : 5.0083
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 | | -0.685030 |
| 3 2 | 2 1 | 10 | | 0.685030 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009800 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009800 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.009569 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.009569 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.011994 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | -0.010776 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.033125 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | 0.016404 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.019058 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | 0.031813 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.014709 |
| 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.009705 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.033125 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009705 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.010545 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.019077 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.031813 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.019077 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.033125 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.031813 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009705 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.019077 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.011994 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | -0.016404 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | 0.010776 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.019058 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.033125 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | 0.031813 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.014709 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.010545 |
| 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.009705 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.019077 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | -0.012698 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | -0.016128 |
| 4 1 2 2 | 4 5 1 1 | 24 25 | 1104 | -0.012698 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | -0.016128 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | 1236 | -0.012698 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | -0.016128 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | 1374 | -0.014707 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | 0.009028 |
| 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | -0.014707 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.009028 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | 0.012698 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | 0.016128 |
| 1 1 3 2 | 3 8 1 1 | 27 28 | 1242 | -0.014707 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | 0.009028 |
| 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | 0.014707 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.009028 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.011781 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.011327 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.018159 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.022103 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.013014 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.011781 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | -0.011089 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.022664 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | 0.008806 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.022103 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.024574 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.011327 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.023545 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.017907 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.018352 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.011006 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | -0.008012 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.018352 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.011327 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.022103 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.024574 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.011781 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.008711 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.014387 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | 2607 | 0.009611 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.024574 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | -0.008589 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.010569 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.010035 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | 2638 | -0.007859 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.018352 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.008831 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.010031 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.012616 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.018352 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | -0.008632 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.011824 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.011327 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.018159 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.008711 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.022103 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.013014 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.010569 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.011781 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.017907 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.018352 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.010035 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.008831 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.010031 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | 0.011089 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.012616 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.011006 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | 0.008012 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | -0.008806 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.014387 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | 3227 | -0.009611 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.024574 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | 0.008589 |
| 2 2 3 2 | 1 2 1 1 | 19 44 | 3248 | 0.007859 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.018352 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.023545 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.022664 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.018352 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.018352 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | 0.008632 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.011824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196129
Printed all double excitations greater than 0.007832
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= 0.680194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.612575 16.669015
2 0.615058 16.736567
3 0.680195 18.509036
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -458.575440138448585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7000 %
Double Excitation Contribution : 4.3000 %
||T1||/||T2|| : 4.7176
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 | | 0.686904 |
| 3 2 | 1 1 | 9 | | 0.686904 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.060866 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052400 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052400 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.060866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.195653
Printed all double excitations greater than 0.041473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9458 %
Double Excitation Contribution : 4.0542 %
||T1||/||T2|| : 4.8647
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 | | 0.683268 |
| 3 2 | 1 1 | 9 | | -0.683268 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.049421 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049421 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.049421 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.049421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.195904
Printed all double excitations greater than 0.040270
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1660 %
Double Excitation Contribution : 3.8340 %
||T1||/||T2|| : 5.0083
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 | | -0.685030 |
| 3 2 | 2 1 | 10 | | 0.685030 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009800 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009800 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.009569 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.009569 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.011994 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | -0.010776 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.033125 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | 0.016404 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.019058 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | 0.031813 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.014709 |
| 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.009705 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.033125 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009705 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.010545 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.019077 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.031813 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.019077 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.033125 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.031813 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009705 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.019077 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.011994 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | -0.016405 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | 0.010776 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.019058 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.033125 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | 0.031813 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.014709 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.010545 |
| 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.009705 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.019077 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | -0.012698 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | -0.016128 |
| 4 1 2 2 | 4 5 1 1 | 24 25 | 1104 | -0.012698 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | -0.016128 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | 1236 | -0.012698 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | -0.016128 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | 1374 | -0.014707 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | 0.009028 |
| 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | -0.014707 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.009028 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | 0.012698 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | 0.016128 |
| 1 1 3 2 | 3 8 1 1 | 27 28 | 1242 | -0.014707 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | 0.009028 |
| 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | 0.014707 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.009028 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.011781 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.011327 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.018159 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.022103 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.013014 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.011781 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | -0.011089 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.022664 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | 0.008806 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.022103 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.024574 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.011327 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.023545 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.017907 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.018352 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.011006 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | -0.008012 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.018352 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.011327 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.022103 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.024574 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.011781 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.008711 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.014387 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | 2607 | 0.009611 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.024574 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | -0.008589 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.010569 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.010035 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | 2638 | -0.007859 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.018352 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.008831 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.010031 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.012616 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.018352 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | -0.008632 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.011824 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.011327 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.018159 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.008711 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.022103 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.013014 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.010569 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.011781 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.017907 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.018352 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.010035 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.008831 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.010031 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | 0.011089 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.012616 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.011006 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | 0.008012 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | -0.008806 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.014387 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | 3227 | -0.009611 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.024574 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | 0.008589 |
| 2 2 3 2 | 1 2 1 1 | 19 44 | 3248 | 0.007859 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.018352 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.023545 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.022664 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.018352 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.018352 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | 0.008632 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.011824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196129
Printed all double excitations greater than 0.007832
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= 0.615058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.612648 16.670993
2 0.615117 16.738185
Converged root to diff. -0.000059 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -458.640517707595279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7147 %
Double Excitation Contribution : 4.2853 %
||T1||/||T2|| : 4.7261
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 | | 0.686958 |
| 3 2 | 1 1 | 9 | | 0.686958 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.060765 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052271 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052271 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.060765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195668
Printed all double excitations greater than 0.041402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9578 %
Double Excitation Contribution : 4.0422 %
||T1||/||T2|| : 4.8723
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 | | 0.683314 |
| 3 2 | 1 1 | 9 | | -0.683314 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.049304 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049304 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.049304 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.049304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.195916
Printed all double excitations greater than 0.040211
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.612648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.612650 16.671048
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 -458.642984945110584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7147 %
Double Excitation Contribution : 4.2853 %
||T1||/||T2|| : 4.7261
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 | | 0.686958 |
| 3 2 | 1 1 | 9 | | 0.686958 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.060765 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052271 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052271 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.060765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195668
Printed all double excitations greater than 0.041402
*******************************************************************************
--------------------------
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= 0.650377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5951634816 16.1952221656
2 0.6165662695 16.7776216500
3 0.6501737537 17.6921278155
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.660471236905323
@@ 4 2 -458.639068449016577
@@ 4 3 -458.605460964794247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0203 %
Double Excitation Contribution (+/-): 0.1661 % / 0.8137 %
||T1||/||T2|| : 10.0532
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 | | 0.687901 |
| 3 2 | 1 1 | 9 | | 0.687901 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.022934 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.022934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7434 %
Double Excitation Contribution (+/-): 0.1874 % / 1.0692 %
||T1||/||T2|| : 8.8644
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 | | -0.695427 |
| 3 2 | 1 1 | 9 | | 0.695427 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028998 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198739
Printed all double excitations greater than 0.022420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2207 %
Double Excitation Contribution (+/-): 0.1176 % / 0.6618 %
||T1||/||T2|| : 11.2834
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 | | 0.686767 |
| 3 2 | 2 1 | 10 | | 0.686767 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.005062 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | -0.005062 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | 0.005477 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | -0.005477 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.006637 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | (-) 68 | 0.003684 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | 0.007060 |
| 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | 0.003770 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | (-) 517 | -0.004386 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.004755 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | -0.005133 |
| 1 2 3 1 | 3 2 1 1 | 27 2 | (-) 72 | 0.004012 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | 0.004213 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.016438 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | 0.004791 |
| 1 2 3 1 | 3 2 1 2 | 27 12 | (-) 522 | 0.004210 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | (-) 526 | -0.003639 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | -0.004674 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | 0.014591 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | 0.008827 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | 0.004213 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.016438 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | -0.004674 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | -0.014591 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | -0.004791 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | -0.008827 |
| 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | -0.003770 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.006637 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | (-) 1137 | 0.004386 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | (-) 1172 | -0.003684 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.004755 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | 0.007060 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | -0.005133 |
| 3 1 1 2 | 2 11 1 1 | 2 31 | (-) 1352 | -0.004012 |
| 3 1 1 2 | 2 11 2 1 | 12 31 | (-) 1362 | -0.004210 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | (-) 1542 | -0.003639 |
| 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | -0.004813 |
| 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | -0.007244 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | -0.008532 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | -0.006066 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | -0.007244 |
| 4 1 2 2 | 2 8 1 1 | 22 28 | (+) 1237 | -0.004753 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | -0.007517 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | -0.008532 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | (+) 1374 | 0.004859 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | (-) 1374 | -0.007470 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | (+) 1419 | -0.003742 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | 0.004445 |
| 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | 0.003926 |
| 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | 0.004120 |
| 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | -0.004073 |
| 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | 0.003855 |
| 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | 0.005271 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | -0.003615 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | 0.003615 |
| 1 1 3 2 | 3 8 1 1 | 27 28 | (-) 1242 | -0.007470 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | 0.004445 |
| 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | 0.004073 |
| 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | 0.003855 |
| 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | -0.004813 |
| 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | -0.003831 |
| 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | 0.005271 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.005956 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | 0.004656 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | 0.006008 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | 0.011493 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | -0.006546 |
| 4 1 1 1 | 4 21 2 1 | 8 21 | (-) 2593 | -0.003899 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | 0.006090 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | 0.005566 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | 0.008638 |
| 3 1 2 1 | 7 19 1 1 | 15 19 | (-) 2544 | -0.004155 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | -0.005874 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | -0.004094 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | 0.007966 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | -0.013254 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | 0.005751 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | 0.005817 |
| 3 1 2 1 | 4 7 1 2 | 12 28 | (-) 2793 | 0.003777 |
| 3 1 2 1 | 9 7 1 2 | 17 28 | (-) 2798 | 0.003740 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | -0.005609 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | 0.004086 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | -0.005874 |
| 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | 0.007966 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.004114 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.006788 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005538 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (-) 2607 | -0.005146 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | -0.004921 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | -0.012699 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | (-) 2609 | 0.004440 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | -0.005335 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | 0.005736 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (-) 2638 | 0.003907 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | -0.009261 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.004374 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | 0.003622 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | -0.005094 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | 0.006113 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | 0.004554 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004342 |
| 2 1 3 1 | 1 20 1 2 | 19 41 | (-) 3164 | -0.004155 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.005956 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | 0.004656 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.004114 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | -0.006008 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | -0.011493 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | -0.006546 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | -0.005335 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | -0.006090 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | 0.005751 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | 0.005817 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.004374 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | 0.003622 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | -0.005094 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | 0.005566 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | 0.006113 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | -0.005609 |
| 3 2 2 2 | 4 1 1 1 | 12 43 | (-) 3213 | 0.003899 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | 0.004094 |
| 3 2 2 2 | 8 8 1 1 | 16 50 | (-) 3413 | 0.003777 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | 0.004086 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.006788 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005538 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (-) 3227 | -0.005146 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.004921 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | 0.012699 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | (-) 3229 | 0.004440 |
| 2 2 3 2 | 1 2 1 1 | 19 44 | (-) 3248 | 0.003907 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | -0.009261 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | -0.013254 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | -0.005736 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | 0.008638 |
| 2 2 3 2 | 3 8 1 1 | 21 50 | (-) 3418 | 0.003740 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | 0.004554 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199219
Printed all double excitations greater than 0.003531
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= 0.650174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.595163 16.195223
2 0.616566 16.777622
3 0.650174 17.692130
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -458.605460895405258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0203 %
Double Excitation Contribution (+/-): 0.1661 % / 0.8137 %
||T1||/||T2|| : 10.0532
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 | | 0.687901 |
| 3 2 | 1 1 | 9 | | 0.687901 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.022934 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.022934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7434 %
Double Excitation Contribution (+/-): 0.1874 % / 1.0692 %
||T1||/||T2|| : 8.8644
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 | | -0.695427 |
| 3 2 | 1 1 | 9 | | 0.695427 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028998 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198739
Printed all double excitations greater than 0.022420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2207 %
Double Excitation Contribution (+/-): 0.1176 % / 0.6618 %
||T1||/||T2|| : 11.2834
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 | | 0.686767 |
| 3 2 | 2 1 | 10 | | 0.686767 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.005062 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | -0.005062 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | 0.005477 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | -0.005477 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.006637 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | (-) 68 | 0.003684 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | 0.007060 |
| 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | 0.003770 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | (-) 517 | -0.004386 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.004755 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | -0.005133 |
| 1 2 3 1 | 3 2 1 1 | 27 2 | (-) 72 | 0.004012 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | 0.004213 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.016438 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | 0.004791 |
| 1 2 3 1 | 3 2 1 2 | 27 12 | (-) 522 | 0.004210 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | (-) 526 | -0.003639 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | -0.004674 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | 0.014591 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | 0.008827 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | 0.004213 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.016438 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | -0.004674 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | -0.014591 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | -0.004791 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | -0.008827 |
| 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | -0.003770 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.006637 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | (-) 1137 | 0.004386 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | (-) 1172 | -0.003684 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.004755 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | 0.007060 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | -0.005133 |
| 3 1 1 2 | 2 11 1 1 | 2 31 | (-) 1352 | -0.004012 |
| 3 1 1 2 | 2 11 2 1 | 12 31 | (-) 1362 | -0.004210 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | (-) 1542 | -0.003639 |
| 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | -0.004813 |
| 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | -0.007244 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | -0.008532 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | -0.006066 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | -0.007244 |
| 4 1 2 2 | 2 8 1 1 | 22 28 | (+) 1237 | -0.004753 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | -0.007517 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | -0.008532 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | (+) 1374 | 0.004859 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | (-) 1374 | -0.007470 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | (+) 1419 | -0.003742 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | 0.004445 |
| 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | 0.003926 |
| 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | 0.004120 |
| 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | -0.004073 |
| 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | 0.003855 |
| 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | 0.005271 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | -0.003615 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | 0.003615 |
| 1 1 3 2 | 3 8 1 1 | 27 28 | (-) 1242 | -0.007470 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | 0.004445 |
| 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | 0.004073 |
| 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | 0.003855 |
| 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | -0.004813 |
| 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | -0.003831 |
| 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | 0.005271 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.005956 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | 0.004656 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | 0.006008 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | 0.011493 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | -0.006546 |
| 4 1 1 1 | 4 21 2 1 | 8 21 | (-) 2593 | -0.003899 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | 0.006090 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | 0.005566 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | 0.008638 |
| 3 1 2 1 | 7 19 1 1 | 15 19 | (-) 2544 | -0.004155 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | -0.005874 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | -0.004094 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | 0.007966 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | -0.013254 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | 0.005751 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | 0.005817 |
| 3 1 2 1 | 4 7 1 2 | 12 28 | (-) 2793 | 0.003777 |
| 3 1 2 1 | 9 7 1 2 | 17 28 | (-) 2798 | 0.003740 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | -0.005609 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | 0.004086 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | -0.005874 |
| 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | 0.007966 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.004114 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.006788 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005538 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (-) 2607 | -0.005146 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | -0.004921 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | -0.012699 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | (-) 2609 | 0.004440 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | -0.005335 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | 0.005736 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (-) 2638 | 0.003907 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | -0.009261 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.004374 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | 0.003622 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | -0.005094 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | 0.006113 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | 0.004554 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004342 |
| 2 1 3 1 | 1 20 1 2 | 19 41 | (-) 3164 | -0.004155 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.005956 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | 0.004656 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.004114 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | -0.006008 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | -0.011493 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | -0.006546 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | -0.005335 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | -0.006090 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | 0.005751 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | 0.005817 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.004374 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | 0.003622 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | -0.005094 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | 0.005566 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | 0.006113 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | -0.005609 |
| 3 2 2 2 | 4 1 1 1 | 12 43 | (-) 3213 | 0.003899 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | 0.004094 |
| 3 2 2 2 | 8 8 1 1 | 16 50 | (-) 3413 | 0.003777 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | 0.004086 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.006788 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005538 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (-) 3227 | -0.005146 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.004921 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | 0.012699 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | (-) 3229 | 0.004440 |
| 2 2 3 2 | 1 2 1 1 | 19 44 | (-) 3248 | 0.003907 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | -0.009261 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | -0.013254 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | -0.005736 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | 0.008638 |
| 2 2 3 2 | 3 8 1 1 | 21 50 | (-) 3418 | 0.003740 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | 0.004554 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199219
Printed all double excitations greater than 0.003531
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= 0.616566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.595193 16.196021
2 0.616602 16.778590
Converged root to diff. -0.000036 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -458.639032855072116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0217 %
Double Excitation Contribution (+/-): 0.1658 % / 0.8125 %
||T1||/||T2|| : 10.0606
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 | | 0.687908 |
| 3 2 | 1 1 | 9 | | 0.687908 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.022908 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.022908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.199019
Printed all double excitations greater than 0.019782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7456 %
Double Excitation Contribution (+/-): 0.1871 % / 1.0673 %
||T1||/||T2|| : 8.8724
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 | | -0.695436 |
| 3 2 | 1 1 | 9 | | 0.695436 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028973 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198742
Printed all double excitations greater than 0.022400
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.595193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.595195 16.196076
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -458.660439844788868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0217 %
Double Excitation Contribution (+/-): 0.1658 % / 0.8125 %
||T1||/||T2|| : 10.0606
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 | | 0.687908 |
| 3 2 | 1 1 | 9 | | 0.687908 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.022908 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.022908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.199019
Printed all double excitations greater than 0.019782
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -459.0224709220
Total MP2 energy: -459.2283023777
Total CC2 energy: -459.2287713578
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5861644 | 15.95034 | 128648.213 | 96.00 |
| ^1A1 | 2 | 0.6193776 | 16.85412 | 135937.672 | 98.03 |
| ^1A1 | 3 | 0.6651770 | 18.10039 | 145989.482 | 97.25 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5609905 | 15.26533 | 123123.174 | 99.38 |
| ^3A1 | 2 | 0.5799058 | 15.78004 | 127274.618 | 99.10 |
| ^3A1 | 3 | 0.5995618 | 16.31491 | 131588.596 | 99.39 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3952445 | 10.75515 | 86746.144 | 97.32 |
| ^1B1 | 2 | 0.5100336 | 13.87872 | 111939.444 | 97.75 |
| ^1B1 | 3 | 0.6193659 | 16.85380 | 135935.111 | 97.41 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3835191 | 10.43609 | 84172.720 | 99.21 |
| ^3B1 | 2 | 0.4685865 | 12.75089 | 102842.840 | 99.46 |
| ^3B1 | 3 | 0.5991751 | 16.30438 | 131503.734 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3952445 | 10.75515 | 86746.144 | 97.32 |
| ^1B2 | 2 | 0.5100336 | 13.87872 | 111939.444 | 97.75 |
| ^1B2 | 3 | 0.6193659 | 16.85380 | 135935.111 | 97.41 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3835191 | 10.43609 | 84172.720 | 99.21 |
| ^3B2 | 2 | 0.4685865 | 12.75089 | 102842.840 | 99.46 |
| ^3B2 | 3 | 0.5991751 | 16.30438 | 131503.734 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6193775 | 16.85412 | 135937.637 | 97.61 |
| ^1A2 | 2 | 0.6219004 | 16.92277 | 136491.361 | 97.74 |
| ^1A2 | 3 | 0.6884614 | 18.73399 | 151099.812 | 97.96 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5995627 | 16.31493 | 131588.803 | 99.39 |
| ^3A2 | 2 | 0.6237280 | 16.97250 | 136892.462 | 99.29 |
| ^3A2 | 3 | 0.6543791 | 17.80656 | 143619.616 | 99.55 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.6426069631
2 ^1A1 -458.6093937460
3 ^1A1 -458.5635943297
1 ^3A1 -458.6677808931
2 ^3A1 -458.6488655257
3 ^3A1 -458.6292095945
1 ^1B1 -458.8335268383
2 ^1B1 -458.7187377189
3 ^1B1 -458.6094054128
1 ^3B1 -458.8452522247
2 ^3B1 -458.7601848945
3 ^3B1 -458.6295962542
1 ^1B2 -458.8335268383
2 ^1B2 -458.7187377189
3 ^1B2 -458.6094054128
1 ^3B2 -458.8452522247
2 ^3B2 -458.7601848945
3 ^3B2 -458.6295962542
1 ^1A2 -458.6093939026
2 ^1A2 -458.6068709525
3 ^1A2 -458.5403099521
1 ^3A2 -458.6292086496
2 ^3A2 -458.6050434030
3 ^3A2 -458.5743922332
Total SCF energy: -459.0224709220
Total RSTAR energy: -459.2287713578
Total CCSD energy: -459.2484323122
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5779225 | 15.72607 | 126839.334 | 93.97 |
| ^1A1 | 2 | 0.6144976 | 16.72133 | 134866.628 | 96.93 |
| ^1A1 | 3 | 0.6575335 | 17.89240 | 144311.925 | 95.38 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5576203 | 15.17362 | 122383.503 | 98.99 |
| ^3A1 | 2 | 0.5745072 | 15.63314 | 126089.757 | 98.85 |
| ^3A1 | 3 | 0.5965517 | 16.23300 | 130927.965 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3933401 | 10.70333 | 86328.171 | 96.46 |
| ^1B1 | 2 | 0.5058479 | 13.76482 | 111020.786 | 96.58 |
| ^1B1 | 3 | 0.6138180 | 16.70284 | 134717.484 | 96.01 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3818298 | 10.39012 | 83801.962 | 99.02 |
| ^3B1 | 2 | 0.4659280 | 12.67855 | 102259.374 | 99.24 |
| ^3B1 | 3 | 0.5949664 | 16.18986 | 130580.033 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3933401 | 10.70333 | 86328.171 | 96.46 |
| ^1B2 | 2 | 0.5058479 | 13.76482 | 111020.786 | 96.58 |
| ^1B2 | 3 | 0.6138180 | 16.70284 | 134717.484 | 96.01 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3818298 | 10.39012 | 83801.962 | 99.02 |
| ^3B2 | 2 | 0.4659280 | 12.67855 | 102259.374 | 99.24 |
| ^3B2 | 3 | 0.5949664 | 16.18986 | 130580.033 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6144976 | 16.72133 | 134866.624 | 96.27 |
| ^1A2 | 2 | 0.6168145 | 16.78438 | 135375.132 | 96.47 |
| ^1A2 | 3 | 0.6808951 | 18.52810 | 149439.195 | 96.48 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5965519 | 16.23300 | 130928.016 | 99.15 |
| ^3A2 | 2 | 0.6180865 | 16.81899 | 135654.300 | 98.93 |
| ^3A2 | 3 | 0.6503775 | 17.69767 | 142741.358 | 99.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.6705097766
2 ^1A1 -458.6339347354
3 ^1A1 -458.5908987951
1 ^3A1 -458.6908120399
2 ^3A1 -458.6739251004
3 ^3A1 -458.6518806051
1 ^1B1 -458.8550922210
2 ^1B1 -458.7425843861
3 ^1B1 -458.6346142829
1 ^3B1 -458.8666024765
2 ^3B1 -458.7825043185
3 ^3B1 -458.6534659002
1 ^1B2 -458.8550922210
2 ^1B2 -458.7425843861
3 ^1B2 -458.6346142829
1 ^3B2 -458.8666024765
2 ^3B2 -458.7825043185
3 ^3B2 -458.6534659002
1 ^1A2 -458.6339347531
2 ^1A2 -458.6316178219
3 ^1A2 -458.5675372328
1 ^3A2 -458.6518803716
2 ^3A2 -458.6303458365
3 ^3A2 -458.5980548234
Total SCF energy: -459.0224709220
Total RSTAR energy: -459.2484323122
Total CC3 energy: -459.2556347185
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5750888 | 15.64896 | 126217.393 | 92.61 |
| ^1A1 | 2 | 0.6126512 | 16.67109 | 134461.392 | 96.49 |
| ^1A1 | 3 | 0.6552590 | 17.83050 | 143812.717 | 94.59 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5563137 | 15.13806 | 122096.732 | 98.72 |
| ^3A1 | 2 | 0.5731768 | 15.59694 | 125797.776 | 98.67 |
| ^3A1 | 3 | 0.5952099 | 16.19649 | 130633.477 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3914492 | 10.65188 | 85913.175 | 95.90 |
| ^1B1 | 2 | 0.5043552 | 13.72420 | 110693.162 | 96.18 |
| ^1B1 | 3 | 0.6119361 | 16.65163 | 134304.446 | 95.43 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3803556 | 10.35000 | 83478.409 | 98.85 |
| ^3B1 | 2 | 0.4652318 | 12.65960 | 102106.573 | 99.15 |
| ^3B1 | 3 | 0.5935610 | 16.15162 | 130271.575 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3914492 | 10.65188 | 85913.175 | 95.90 |
| ^1B2 | 2 | 0.5043552 | 13.72420 | 110693.162 | 96.18 |
| ^1B2 | 3 | 0.6119361 | 16.65163 | 134304.446 | 95.43 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3803556 | 10.35000 | 83478.409 | 98.85 |
| ^3B2 | 2 | 0.4652318 | 12.65960 | 102106.573 | 99.15 |
| ^3B2 | 3 | 0.5935610 | 16.15162 | 130271.575 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6126498 | 16.67105 | 134461.082 | 95.71 |
| ^1A2 | 2 | 0.6151170 | 16.73819 | 135002.578 | 95.96 |
| ^1A2 | 3 | 0.6801946 | 18.50904 | 149285.453 | 96.17 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5951949 | 16.19608 | 130630.174 | 99.02 |
| ^3A2 | 2 | 0.6166019 | 16.77859 | 135328.465 | 98.75 |
| ^3A2 | 3 | 0.6501738 | 17.69213 | 142696.659 | 99.22 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.6805459537
2 ^1A1 -458.6429835312
3 ^1A1 -458.6003757605
1 ^3A1 -458.6993210679
2 ^3A1 -458.6824578715
3 ^3A1 -458.6604247980
1 ^1B1 -458.8641854888
2 ^1B1 -458.7512795568
3 ^1B1 -458.6436986298
1 ^3B1 -458.8752790977
2 ^3B1 -458.7904029355
3 ^3B1 -458.6620737448
1 ^1B2 -458.8641854888
2 ^1B2 -458.7512795568
3 ^1B2 -458.6436986298
1 ^3B2 -458.8752790977
2 ^3B2 -458.7904029355
3 ^3B2 -458.6620737448
1 ^1A2 -458.6429849451
2 ^1A2 -458.6405177076
3 ^1A2 -458.5754401384
1 ^3A2 -458.6604398448
2 ^3A2 -458.6390328551
3 ^3A2 -458.6054608954
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 859.495 239.079
Date and time (Linux) : Thu Jan 16 08:30:28 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 14 minutes 20 seconds
Total wall time used in DALTON: 3 minutes 59 seconds
Date and time (Linux) : Thu Jan 16 08:30:28 2020
Host name : nazare094.cluster
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