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BSE-PES/Data/diatomics/HCl/TZ-FC/hcl_hcl-13.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 1.300
*******************************************************************
*********** 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 0.03641727 Isotope 1
1 : 0.00000000 0.00000000 -1.26358273 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 -1.2635827271
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0364172729
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 : 0.687930 0.000000
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.6879 Angstrom ( 1.3000 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 0.687930
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.463590 0.000000 1.000000 0.000000
IC 0.463590 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1090141.24 MHz ( 36.363198 cm-1)
@ Nuclear repulsion energy : 13.076923076923 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 -0.64448909 -1.63812776 -5.46420604
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 254779 ( 23.1% )
HERMIT - Megabytes written: 2.920
Time used in TWOINT is 0.25 seconds
Total CPU time used in HERMIT: 0.29 seconds
Total wall time used in HERMIT: 0.11 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.885308 -10.722952 -8.077333 -2.649334 -0.636501
-0.243551 -0.222224 -0.029975 -0.008969
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 -458.959014384 2.63D+00 -4.59D+02 5 2 2 0
Virial theorem: -V/T = 1.998601
@ MULPOP H 0.42; Cl -0.42;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -459.300831316 5.82D-01 -3.42D-01 5 2 2 0
Virial theorem: -V/T = 1.990912
@ MULPOP H 0.09; Cl -0.09;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -459.319315251 1.37D-01 -1.85D-02 5 2 2 0
Virial theorem: -V/T = 1.992916
@ MULPOP H 0.07; Cl -0.07;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -459.321121976 2.73D-02 -1.81D-03 5 2 2 0
Virial theorem: -V/T = 1.992634
@ MULPOP H 0.08; Cl -0.08;
-----------------------------------------------------------------------------
@ 5 -459.321221033 4.20D-03 -9.91D-05 5 2 2 0
Virial theorem: -V/T = 1.992633
@ MULPOP H 0.08; Cl -0.08;
-----------------------------------------------------------------------------
@ 6 -459.321223872 8.85D-04 -2.84D-06 5 2 2 0
Virial theorem: -V/T = 1.992633
@ MULPOP H 0.09; Cl -0.09;
-----------------------------------------------------------------------------
@ 7 -459.321223996 1.59D-04 -1.24D-07 5 2 2 0
Virial theorem: -V/T = 1.992634
@ MULPOP H 0.09; Cl -0.09;
-----------------------------------------------------------------------------
@ 8 -459.321224000 3.03D-05 -3.53D-09 5 2 2 0
Virial theorem: -V/T = 1.992634
@ MULPOP H 0.09; Cl -0.09;
-----------------------------------------------------------------------------
@ 9 -459.321224000 2.71D-06 -7.32D-11 5 2 2 0
Virial theorem: -V/T = 1.992634
@ MULPOP H 0.09; Cl -0.09;
-----------------------------------------------------------------------------
@ 10 -459.321224000 3.42D-07 -4.55D-13 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -459.321223999743 3.42D-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 -104.79932103 -10.58173603 -8.06500635 -1.30615664 -0.71354959
0.15113414 0.32266960 0.43673286 0.64646001 0.68854826
1.06611835 1.49932121 1.53608912 1.98338532 2.20982747
2.36528647 2.70002753 3.42876686 3.85800842 4.16255942
4.34662570 4.71752020 5.43691713 8.79837688 10.54632227
2 B1 -8.03211353 -0.49453918 0.42129812 0.59997841 1.24454543
1.71799072 2.12023086 2.39454360 2.84192627 4.08881882
4.37780372 5.86737725
3 B2 -8.03211353 -0.49453918 0.42129812 0.59997841 1.24454543
1.71799072 2.12023086 2.39454360 2.84192627 4.08881882
4.37780372 5.86737725
4 A2 0.64646001 2.20982747 2.36528647 4.16255942
E(LUMO) : 0.15113414 au (symmetry 1)
- E(HOMO) : -0.49453918 au (symmetry 3)
------------------------------------------
gap : 0.64567332 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.119 0.029
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -459.321223999743
@ Nuclear repulsion: 13.076923076923
@ Electronic energy: -472.398147076666
@ Final gradient norm: 0.000000342077
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 -0.0001 0.0332 0.0780 -1.1150 -0.8076 0.0027 -0.2696
2 H :s -0.0001 -0.0089 -0.0242 0.4914 0.2113 0.6834 -2.2796
3 H :s 0.0000 -0.0116 -0.0301 0.4309 0.3319 3.9103 -1.4031
4 H :pz -0.0000 0.0062 0.0132 -0.0614 -0.0417 -0.0424 -0.0326
5 H :pz -0.0001 0.0045 0.0085 -0.0068 -0.0066 0.3336 -0.1531
6 H :dxx -0.0000 -0.0007 -0.0013 0.0083 0.0107 0.0258 0.0492
7 H :dyy -0.0000 -0.0007 -0.0013 0.0083 0.0107 0.0258 0.0492
8 H :dzz -0.0000 0.0021 0.0040 -0.0140 -0.0088 0.0180 0.0479
9 Cl :s -1.0000 -0.0011 -0.0005 0.0006 -0.0000 0.0002 0.0213
10 Cl :s 0.0003 0.9935 -0.0182 0.0175 0.0035 -0.0359 0.1463
11 Cl :s 0.0012 -0.0060 0.0046 -0.8768 0.4065 -0.3738 0.4059
12 Cl :s 0.0001 -0.0020 -0.0179 0.0661 0.0643 0.4648 0.0716
13 Cl :s -0.0003 -0.0037 0.0032 0.1076 0.1454 -5.3765 2.5195
14 Cl :pz -0.0000 -0.0137 -1.0001 -0.0724 -0.0950 -0.0380 0.1078
15 Cl :pz -0.0004 0.0032 -0.0115 0.2349 0.6241 -0.0427 0.5914
16 Cl :pz 0.0001 0.0033 0.0152 -0.0024 0.0591 0.1156 -0.2640
17 Cl :pz 0.0001 -0.0004 0.0067 -0.0607 -0.0496 1.2677 -2.3884
18 Cl :dxx -0.0002 -0.0005 -0.0021 0.0159 0.0245 0.0682 0.0529
19 Cl :dyy -0.0002 -0.0005 -0.0021 0.0159 0.0245 0.0682 0.0529
20 Cl :dzz -0.0001 -0.0008 -0.0039 -0.0156 -0.0233 0.0669 -0.0598
21 Cl :dxx -0.0001 0.0007 -0.0027 0.0108 0.0267 0.4328 0.0191
22 Cl :dyy -0.0001 0.0007 -0.0027 0.0108 0.0267 0.4328 0.0191
23 Cl :dzz -0.0000 0.0007 -0.0024 -0.0212 -0.0196 0.2848 0.0705
24 Cl :fxxz 0.0000 0.0002 0.0017 -0.0001 0.0034 0.0383 -0.0588
25 Cl :fyyz 0.0000 0.0002 0.0017 -0.0001 0.0034 0.0383 -0.0588
26 Cl :fzzz 0.0000 -0.0001 0.0013 0.0072 0.0132 0.0424 -0.0658
Orbital 8 9 10 11 12 13 14
1 H :s 0.0000 0.0000 0.4533 -1.2726 2.2865 -1.8256 -1.8774
2 H :s 2.2885 -0.0000 2.0870 5.5453 -1.1561 4.2063 1.6497
3 H :s 2.5788 -0.0000 4.4952 0.7741 -2.9533 -0.5584 -2.1568
4 H :pz 0.0071 0.0000 -0.0952 -0.1622 -0.1192 0.1937 0.3057
5 H :pz 0.4305 -0.0000 0.9608 -1.4311 -0.9719 1.6789 -0.4809
6 H :dxx -0.0267 0.0091 0.0664 -0.0384 0.1859 -0.1838 -0.1914
7 H :dyy -0.0267 -0.0091 0.0664 -0.0384 0.1859 -0.1838 -0.1914
8 H :dzz -0.0053 -0.0000 0.0069 -0.2849 0.1167 -0.0716 -0.0692
9 Cl :s -0.0106 0.0000 -0.0180 -0.0347 0.0984 -0.0240 0.0679
10 Cl :s -0.1708 0.0000 -0.1849 -0.2484 0.9597 0.0483 0.6101
11 Cl :s -0.1969 0.0000 -0.0758 -0.6137 2.8604 0.7996 1.8148
12 Cl :s 1.2802 -0.0000 1.5400 0.8042 -2.3254 -2.7518 -2.1038
13 Cl :s -9.1641 -0.0000 -12.0480 -3.0491 8.7426 6.4617 8.3760
14 Cl :pz 1.1200 -0.0000 -0.3293 1.0235 1.0962 -1.7893 3.2728
15 Cl :pz 4.2254 -0.0000 -1.5302 3.8184 3.8628 -5.5469 10.5007
16 Cl :pz -1.4358 0.0000 0.6042 -1.5776 -1.5964 3.1817 -4.9336
17 Cl :pz -0.8647 0.0000 3.2139 0.1605 -2.2830 2.1114 -5.5665
18 Cl :dxx 0.1837 -0.0854 0.2421 0.0972 -0.5080 -0.3263 -0.0759
19 Cl :dyy 0.1837 0.0854 0.2421 0.0972 -0.5080 -0.3263 -0.0759
20 Cl :dzz 0.2775 -0.0000 0.1579 -0.0332 -0.1856 -0.5727 -0.6765
21 Cl :dxx 1.0028 -0.4480 1.4067 0.4842 -1.7465 -1.8366 -1.7095
22 Cl :dyy 1.0028 0.4480 1.4067 0.4842 -1.7465 -1.8366 -1.7095
23 Cl :dzz 1.0352 0.0000 0.6379 -0.9343 -2.7240 -1.1714 -1.1168
24 Cl :fxxz -0.1208 0.0121 0.1454 -0.1074 -0.0603 0.3350 -0.6913
25 Cl :fyyz -0.1208 -0.0121 0.1454 -0.1074 -0.0603 0.3350 -0.6913
26 Cl :fzzz -0.1261 0.0000 0.1704 0.0126 -0.1109 0.4001 -0.6406
Orbital 15
6 H :dxx -0.0549
7 H :dyy 0.0549
18 Cl :dxx -0.5979
19 Cl :dyy 0.5979
21 Cl :dxx 0.4442
22 Cl :dyy -0.4442
24 Cl :fxxz 0.0140
25 Cl :fyyz -0.0140
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px -0.0012 -0.0216 0.0408 -0.0116 0.1238 -0.0402 0.0759
2 H :px -0.0008 -0.0356 0.2302 -0.4339 3.7292 0.3582 -0.3206
3 H :dxz -0.0009 -0.0075 0.0500 -0.0452 0.3185 -0.0745 -0.1817
4 Cl :px -1.0062 0.0177 1.1755 0.3581 -1.3496 -4.0305 0.5250
5 Cl :px -0.0231 -0.9309 4.6494 1.3408 -4.8328 -12.7948 1.6768
6 Cl :px 0.0091 -0.0150 -1.7004 -0.4414 1.3341 6.2129 -0.6825
7 Cl :px 0.0108 -0.0239 -3.2693 -0.5834 1.2523 5.5669 -0.6625
8 Cl :dxz 0.0008 0.0119 0.0083 0.1574 0.2733 -0.1496 -1.2414
9 Cl :dxz -0.0010 0.0056 0.0523 0.6232 2.1835 0.3190 0.7443
10 Cl :fxxx 0.0019 -0.0003 -0.1902 -0.0398 0.0732 0.7047 -0.1142
11 Cl :fxyy 0.0019 -0.0003 -0.1902 -0.0398 0.0732 0.7047 -0.1142
12 Cl :fxzz 0.0020 -0.0025 -0.2169 -0.0289 -0.1463 0.7870 0.0432
Orbital 8 9 10 11 12
1 H :px 0.0000 -0.3122 -0.4174 -0.6793 2.4982
2 H :px 0.0000 -2.9859 1.3455 0.7450 2.3050
3 H :dxz 0.0000 -0.4494 1.2724 0.3817 2.0130
4 Cl :px -0.0000 1.6147 0.9455 -3.0185 -0.7508
5 Cl :px -0.0000 5.3654 4.1451 -12.1798 -3.2789
6 Cl :px 0.0000 -1.8001 -1.8918 3.7273 -0.8522
7 Cl :px 0.0000 -1.6886 -1.8846 4.7944 0.9897
8 Cl :dxz -0.0000 -0.0411 0.3374 -0.1963 2.1140
9 Cl :dxz 0.0000 -1.8729 0.3760 0.2599 1.0882
10 Cl :fxxx -0.2041 -0.3249 -0.5054 0.9557 0.2073
11 Cl :fxyy 0.6124 -0.3249 -0.5054 0.9557 0.2073
12 Cl :fxzz -0.0000 0.8688 -0.2984 1.1495 -0.8333
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py -0.0012 -0.0216 0.0408 -0.0116 0.1238 -0.0402 0.0759
2 H :py -0.0008 -0.0356 0.2302 -0.4339 3.7292 0.3582 -0.3206
3 H :dyz -0.0009 -0.0075 0.0500 -0.0452 0.3185 -0.0745 -0.1817
4 Cl :py -1.0062 0.0177 1.1755 0.3581 -1.3496 -4.0305 0.5250
5 Cl :py -0.0231 -0.9309 4.6494 1.3408 -4.8328 -12.7948 1.6768
6 Cl :py 0.0091 -0.0150 -1.7004 -0.4414 1.3341 6.2129 -0.6825
7 Cl :py 0.0108 -0.0239 -3.2693 -0.5834 1.2523 5.5669 -0.6625
8 Cl :dyz 0.0008 0.0119 0.0083 0.1574 0.2733 -0.1496 -1.2414
9 Cl :dyz -0.0010 0.0056 0.0523 0.6232 2.1835 0.3190 0.7443
10 Cl :fxxy 0.0019 -0.0003 -0.1902 -0.0398 0.0732 0.7047 -0.1142
11 Cl :fyyy 0.0019 -0.0003 -0.1902 -0.0398 0.0732 0.7047 -0.1142
12 Cl :fyzz 0.0020 -0.0025 -0.2169 -0.0289 -0.1463 0.7870 0.0432
Orbital 8 9 10 11 12
1 H :py 0.0000 -0.3122 -0.4174 -0.6793 2.4982
2 H :py 0.0000 -2.9859 1.3455 0.7450 2.3050
3 H :dyz 0.0000 -0.4494 1.2724 0.3817 2.0130
4 Cl :py -0.0000 1.6147 0.9455 -3.0185 -0.7508
5 Cl :py -0.0000 5.3654 4.1451 -12.1798 -3.2789
6 Cl :py 0.0000 -1.8001 -1.8918 3.7273 -0.8522
7 Cl :py 0.0000 -1.6886 -1.8846 4.7944 0.9897
8 Cl :dyz 0.0000 -0.0411 0.3374 -0.1963 2.1140
9 Cl :dyz 0.0000 -1.8729 0.3760 0.2599 1.0882
10 Cl :fxxy 0.6124 -0.3249 -0.5054 0.9557 0.2073
11 Cl :fyyy -0.2041 -0.3249 -0.5054 0.9557 0.2073
12 Cl :fyzz 0.0000 0.8688 -0.2984 1.1495 -0.8333
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy -0.0182 -0.1097 -0.0156 1.4932
2 Cl :dxy 0.1708 -1.1958 0.1232 -0.5123
3 Cl :dxy 0.8959 0.8884 -0.0672 -0.2420
4 Cl :fxyz -0.0242 0.0279 0.9861 0.9081
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 -104.7993
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5817
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0650
Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0321
Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0321
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 : -459.5260830244761223
Iter. 1: Coupled cluster CC2 energy : -459.5260695535951072
Iter. 2: Coupled cluster CC2 energy : -459.5265070957782996
Iter. 3: Coupled cluster CC2 energy : -459.5265554019860588
Iter. 4: Coupled cluster CC2 energy : -459.5265511621213932
Iter. 5: Coupled cluster CC2 energy : -459.5265511965590122
Iter. 6: Coupled cluster CC2 energy : -459.5265513010950258
Iter. 7: Coupled cluster CC2 energy : -459.5265512937943981
CC2 energy converged to within 0.10D-07 is -459.526551293794
Final 2-norm of the CC vector function: 9.60149989D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.3212239997
Total MP2 energy: -459.5260830245
Total CC2 energy: -459.5265512938
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4491
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 53
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5876719951 15.9913684480
2 0.6187509662 16.8370702718
3 0.6649998695 18.0955669477
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.938879298696577
@@ 1 2 -458.907800327584312
@@ 1 3 -458.861551424324944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0257 %
Double Excitation Contribution : 3.9743 %
||T1||/||T2|| : 4.9154
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 | | 0.968587 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.066000 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.061385 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.050446 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.061385 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.050446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195985
Printed all double excitations greater than 0.039871
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0265 %
Double Excitation Contribution : 1.9735 %
||T1||/||T2|| : 7.0478
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 | | 0.695099 |
| 3 3 | 1 1 | 53 | | -0.695099 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.042107 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.042107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198017
Printed all double excitations greater than 0.028096
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2582 %
Double Excitation Contribution : 2.7418 %
||T1||/||T2|| : 5.9558
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 | | 0.652994 |
| 2 2 | 1 1 | 43 | | 0.481886 |
| 3 3 | 1 1 | 53 | | 0.481886 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | -0.045961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.197239
Printed all double excitations greater than 0.033117
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8920
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 53
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5612352414 15.2719877850
2 0.5823420321 15.8463327767
3 0.5990000653 16.2996209195
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.965316052426658
@@ 1 2 -458.944209261708238
@@ 1 3 -458.927551228465518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4233 %
Double Excitation Contribution (+/-): 0.1899 % / 0.3868 %
||T1||/||T2|| : 13.1302
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 | | 0.560957 |
| 2 2 | 1 1 | 43 | | 0.551308 |
| 3 3 | 1 1 | 53 | | 0.551308 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.016400 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.016094 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.016094 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.019687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.199422
Printed all double excitations greater than 0.015188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0531 %
Double Excitation Contribution (+/-): 0.2364 % / 0.7105 %
||T1||/||T2|| : 10.2279
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 | | 0.728161 |
| 1 1 | 2 2 | 23 | | 0.233174 |
| 2 2 | 1 1 | 43 | | -0.311667 |
| 2 2 | 2 1 | 44 | | 0.282850 |
| 3 3 | 1 1 | 53 | | -0.311667 |
| 3 3 | 2 1 | 54 | | 0.282850 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.021688 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.023801 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.023801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199051
Printed all double excitations greater than 0.019461
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3905 %
Double Excitation Contribution (+/-): 0.1491 % / 0.4604 %
||T1||/||T2|| : 12.7703
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 | | -0.689638 |
| 3 3 | 1 1 | 53 | | 0.689638 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (-) 1421 | 0.030599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.199390
Printed all double excitations greater than 0.015614
*******************************************************************************
--------------------------
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 0.3954304158 10.7602089720
2 0.5051803928 13.7466577634
3 0.6122893528 16.6612408266
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.131120878016702
@@ 2 2 -459.021370901010073
@@ 2 3 -458.914261940999950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3038 %
Double Excitation Contribution : 2.6962 %
||T1||/||T2|| : 6.0074
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 | | 0.976380 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | 0.033027 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.076005 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.057650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.197285
Printed all double excitations greater than 0.032840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7720 %
Double Excitation Contribution : 2.2280 %
||T1||/||T2|| : 6.6244
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 | | 0.933087 |
| 1 2 | 3 1 | 23 | | -0.234698 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.045295 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.035589 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.045788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.197759
Printed all double excitations greater than 0.029853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3820 %
Double Excitation Contribution : 2.6180 %
||T1||/||T2|| : 6.0990
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 | | 0.268759 |
| 1 2 | 3 1 | 23 | | 0.929357 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.058684 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.038919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.197365
Printed all double excitations greater than 0.032360
*******************************************************************************
--------------------------
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 0.3843421032 10.4584806371
2 0.4625305493 12.5860964857
3 0.5932056547 16.1419469845
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.142209190635185
@@ 2 2 -459.064020744500965
@@ 2 3 -458.933345639135212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1966 %
Double Excitation Contribution (+/-): 0.2200 % / 0.5834 %
||T1||/||T2|| : 11.1121
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 | | 0.975272 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.030379 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.021928 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.028299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.199195
Printed all double excitations greater than 0.017926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4694 %
Double Excitation Contribution (+/-): 0.1240 % / 0.4066 %
||T1||/||T2|| : 13.6921
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 | | 0.888347 |
| 1 2 | 3 1 | 23 | | -0.348712 |
| 1 2 | 5 1 | 25 | | 0.213319 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.015236 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.020127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199469
Printed all double excitations greater than 0.014568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2643 %
Double Excitation Contribution (+/-): 0.1865 % / 0.5492 %
||T1||/||T2|| : 11.6156
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 | | 0.395121 |
| 1 2 | 3 1 | 23 | | 0.889847 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.019537 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.017691 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.017812 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.019003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.199263
Printed all double excitations greater than 0.017155
*******************************************************************************
--------------------------
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 0.3954304158 10.7602089720
2 0.5051803928 13.7466577634
3 0.6122893528 16.6612408266
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.131120878016759
@@ 3 2 -459.021370901010073
@@ 3 3 -458.914261940999950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3038 %
Double Excitation Contribution : 2.6962 %
||T1||/||T2|| : 6.0074
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 | | 0.976380 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.057650 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.076005 |
| 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | 0.033027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.197285
Printed all double excitations greater than 0.032840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7720 %
Double Excitation Contribution : 2.2280 %
||T1||/||T2|| : 6.6244
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 | | 0.933087 |
| 1 3 | 3 1 | 27 | | -0.234698 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.035589 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.045295 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.045788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.197759
Printed all double excitations greater than 0.029853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3820 %
Double Excitation Contribution : 2.6180 %
||T1||/||T2|| : 6.0990
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 | | 0.268759 |
| 1 3 | 3 1 | 27 | | 0.929357 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.038919 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.058684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.197365
Printed all double excitations greater than 0.032360
*******************************************************************************
--------------------------
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 0.3843421032 10.4584806371
2 0.4625305493 12.5860964857
3 0.5932056547 16.1419469845
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.142209190635185
@@ 3 2 -459.064020744500965
@@ 3 3 -458.933345639135212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1966 %
Double Excitation Contribution (+/-): 0.2200 % / 0.5834 %
||T1||/||T2|| : 11.1121
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 | | 0.975272 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.028299 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.030379 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.021928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.199195
Printed all double excitations greater than 0.017926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4694 %
Double Excitation Contribution (+/-): 0.1240 % / 0.4066 %
||T1||/||T2|| : 13.6921
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 | | 0.888347 |
| 1 3 | 3 1 | 27 | | -0.348712 |
| 1 3 | 5 1 | 29 | | 0.213319 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.015236 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.020127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199469
Printed all double excitations greater than 0.014568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2643 %
Double Excitation Contribution (+/-): 0.1865 % / 0.5492 %
||T1||/||T2|| : 11.6156
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 | | 0.395121 |
| 1 3 | 3 1 | 27 | | 0.889847 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.017812 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.017691 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.019003 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.019537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.199263
Printed all double excitations greater than 0.017155
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3789
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6187508472 16.8370670337
2 0.6213308441 16.9072723209
3 0.6835557323 18.6004976598
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.907800446582655
@@ 4 2 -458.905220449672868
@@ 4 3 -458.842995561522173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6057 %
Double Excitation Contribution : 2.3943 %
||T1||/||T2|| : 6.3848
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 | | 0.693605 |
| 3 2 | 1 1 | 9 | | 0.693607 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044710 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.039324 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.039324 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.197591
Printed all double excitations greater than 0.030947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7347 %
Double Excitation Contribution : 2.2653 %
||T1||/||T2|| : 6.5684
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 | | -0.690171 |
| 3 2 | 1 1 | 9 | | 0.690173 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.036516 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.036515 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.036515 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.036515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197722
Printed all double excitations greater than 0.030102
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9649 %
Double Excitation Contribution : 2.0351 %
||T1||/||T2|| : 6.9382
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 | | 0.691731 |
| 3 2 | 2 1 | 10 | | -0.691702 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.008885 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.008884 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.010129 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.010130 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.009568 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | -0.007508 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.025539 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.010566 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.012504 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | 0.021157 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.010637 |
| 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | -0.006929 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.025539 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.006929 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.006070 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.015318 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.021157 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.015318 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.025539 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.021160 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.006930 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.015318 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.009569 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.010567 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | 0.007509 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.012505 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.025540 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | 0.021160 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.010638 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.006070 |
| 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | -0.006930 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.015318 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.006557 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | -0.009822 |
| 4 1 2 2 | 4 5 1 1 | 24 25 | 1104 | 0.006557 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | -0.009823 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | 1236 | 0.006556 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | -0.009822 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | 1374 | -0.009403 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | 0.009526 |
| 4 1 2 2 | 4 15 1 1 | 24 35 | 1554 | -0.007405 |
| 4 1 2 2 | 4 16 1 1 | 24 36 | 1599 | -0.006038 |
| 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | -0.009402 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.009525 |
| 1 1 3 2 | 8 1 1 1 | 32 21 | 932 | -0.006038 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | 944 | 0.007406 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | 1032 | -0.007405 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.006557 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | 0.009824 |
| 1 1 3 2 | 3 8 1 1 | 27 28 | 1242 | -0.009402 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | 0.009525 |
| 1 1 3 2 | 7 8 1 1 | 31 28 | 1246 | 0.007405 |
| 1 1 3 2 | 8 8 1 1 | 32 28 | 1247 | -0.006038 |
| 1 1 3 2 | 20 8 1 1 | 44 28 | 1259 | 0.005706 |
| 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | 0.009403 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.009526 |
| 1 1 3 2 | 18 16 1 1 | 42 36 | 1617 | 0.006038 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.008807 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.008447 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.010942 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.014062 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.009142 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.008807 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | -0.009710 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.018668 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | 0.008939 |
| 4 1 1 1 | 2 8 2 2 | 6 29 | 2815 | 0.006689 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.014062 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.012944 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.008448 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.014014 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.011544 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.012576 |
| 3 1 2 1 | 3 7 1 2 | 11 28 | 2792 | -0.006553 |
| 3 1 2 1 | 9 7 1 2 | 17 28 | 2798 | -0.006275 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.009799 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | 0.007290 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.012576 |
| 3 1 2 1 | 8 12 1 2 | 16 33 | 2937 | -0.006746 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.008450 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.014064 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.012942 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.008807 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.007122 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.012942 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | -0.007084 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.006788 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.012576 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.007701 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.009104 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.012417 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.012576 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | 0.007701 |
| 2 1 3 1 | 8 11 1 2 | 26 32 | 2919 | -0.005793 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.010394 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.008450 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.010942 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.014063 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.009142 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | 0.007084 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.008807 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.011544 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.012576 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.006788 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.007701 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.009104 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | 0.009710 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.012418 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.009799 |
| 3 2 2 2 | 7 8 1 1 | 15 50 | 3412 | 0.006553 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | -0.007291 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | -0.008939 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.007122 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.012944 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.012576 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.014016 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.018670 |
| 2 2 3 2 | 3 8 1 1 | 21 50 | 3418 | 0.006276 |
| 2 2 3 2 | 2 9 1 1 | 20 51 | 3445 | -0.006689 |
| 4 3 1 3 | 2 3 1 1 | 2 55 | 3539 | 0.005794 |
| 4 3 1 3 | 2 4 1 1 | 2 56 | 3567 | 0.006746 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.012576 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.012576 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | -0.007701 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.010394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197954
Printed all double excitations greater than 0.005706
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7550
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5990010689 16.2996482268
2 0.6231575610 16.9569798146
3 0.6497436250 17.6804234190
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.927550224940603
@@ 4 2 -458.903393732834729
@@ 4 3 -458.876807668750530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3906 %
Double Excitation Contribution (+/-): 0.1491 % / 0.4604 %
||T1||/||T2|| : 12.7707
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 | | 0.689638 |
| 3 2 | 1 1 | 9 | | 0.689639 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.016628 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.016628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.199390
Printed all double excitations greater than 0.015613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2882 %
Double Excitation Contribution (+/-): 0.1537 % / 0.5581 %
||T1||/||T2|| : 11.8104
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 | | -0.697024 |
| 3 2 | 1 1 | 9 | | 0.697024 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.021225 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.021225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199287
Printed all double excitations greater than 0.016874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5487 %
Double Excitation Contribution (+/-): 0.1000 % / 0.3513 %
||T1||/||T2|| : 14.8515
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 | | 0.687505 |
| 3 2 | 2 1 | 10 | | 0.687505 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004488 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | 0.004488 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005045 |
| 3 2 1 1 | 5 2 2 1 | 15 2 | (-) 60 | 0.002755 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005046 |
| 3 2 1 1 | 2 5 1 2 | 2 15 | (-) 632 | -0.002755 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.004946 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | (-) 68 | -0.003004 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | -0.006212 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | -0.002938 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | 0.004618 |
| 1 2 3 1 | 3 2 1 1 | 27 2 | (-) 72 | -0.002771 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | -0.004234 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.011686 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | -0.003274 |
| 1 2 3 1 | 3 2 1 2 | 27 12 | (-) 522 | -0.002754 |
| 1 2 3 1 | 4 2 1 2 | 28 12 | (-) 523 | 0.003107 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | (-) 526 | 0.003545 |
| 1 2 3 1 | 8 2 1 2 | 32 12 | (-) 527 | -0.002756 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | 0.003860 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | -0.008703 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | -0.006772 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | -0.004234 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.011686 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | 0.003860 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | 0.008703 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | 0.003274 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | 0.006772 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.004946 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | (-) 1172 | 0.003004 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | 0.002939 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | -0.006212 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | 0.004618 |
| 3 1 1 2 | 2 11 1 1 | 2 31 | (-) 1352 | 0.002771 |
| 3 1 1 2 | 2 11 2 1 | 12 31 | (-) 1362 | 0.002754 |
| 3 1 1 2 | 2 12 2 1 | 12 32 | (-) 1407 | -0.003107 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | (-) 1542 | 0.003545 |
| 3 1 1 2 | 2 16 2 1 | 12 36 | (-) 1587 | 0.002756 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | (-) 923 | 0.002963 |
| 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | 0.004640 |
| 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | -0.003560 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | 0.005177 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | -0.004717 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | -0.003561 |
| 4 1 2 2 | 2 8 1 1 | 22 28 | (+) 1237 | -0.002767 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | 0.006327 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | 0.005177 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | (+) 1374 | -0.004011 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | (-) 1374 | 0.004599 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | (+) 1419 | 0.004625 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | -0.004545 |
| 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | 0.003773 |
| 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | -0.003621 |
| 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | 0.003652 |
| 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | 0.003033 |
| 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | -0.004763 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003529 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003529 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | (-) 1212 | -0.002963 |
| 1 1 3 2 | 3 8 1 1 | 27 28 | (-) 1242 | 0.004599 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | -0.004545 |
| 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | -0.003652 |
| 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | 0.003033 |
| 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | 0.004640 |
| 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | 0.003574 |
| 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | -0.004763 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.004390 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | -0.003415 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | -0.005386 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | -0.006890 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.004469 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | (+) 2615 | -0.003039 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | -0.004335 |
| 4 1 1 1 | 1 2 1 2 | 1 23 | (+) 2642 | -0.002826 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | (+) 2671 | 0.002940 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | -0.004635 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.007390 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | (-) 2812 | 0.003654 |
| 3 1 2 1 | 7 19 1 1 | 15 19 | (+) 2544 | 0.002775 |
| 3 1 2 1 | 7 19 1 1 | 15 19 | (-) 2544 | -0.003207 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.004249 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | 0.004637 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | -0.004707 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | 0.007999 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | -0.003903 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.004173 |
| 3 1 2 1 | 3 7 1 2 | 11 28 | (-) 2792 | -0.003082 |
| 3 1 2 1 | 4 7 1 2 | 12 28 | (-) 2793 | -0.002838 |
| 3 1 2 1 | 9 7 1 2 | 17 28 | (-) 2798 | -0.003051 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.004856 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | 0.003600 |
| 3 1 2 1 | 8 12 1 2 | 16 33 | (-) 2937 | -0.003044 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.004248 |
| 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | -0.004708 |
| 2 1 3 1 | 3 20 1 1 | 21 20 | (+) 2578 | 0.003058 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.003451 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | 0.005102 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.003649 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | 0.006314 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | -0.003547 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | (+) 2611 | 0.002847 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.005124 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.006191 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.003255 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.003647 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | -0.003412 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | 0.004289 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.005661 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | 0.003754 |
| 2 1 3 1 | 8 11 1 2 | 26 32 | (-) 2919 | -0.002784 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004065 |
| 2 1 3 1 | 1 20 1 2 | 19 41 | (+) 3164 | 0.002775 |
| 2 1 3 1 | 1 20 1 2 | 19 41 | (-) 3164 | -0.003207 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.004389 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | -0.003415 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | 0.005386 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | 0.006890 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.004469 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | -0.003547 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | (+) 3231 | 0.002847 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | (+) 3235 | 0.003039 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | 0.004335 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | -0.003903 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.004173 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.003255 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.003647 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | -0.003413 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | 0.004289 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | (+) 3291 | 0.002940 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | -0.004635 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.005661 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (+) 3432 | -0.003058 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.004856 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | -0.004637 |
| 3 2 2 2 | 7 8 1 1 | 15 50 | (-) 3412 | -0.003082 |
| 3 2 2 2 | 8 8 1 1 | 16 50 | (-) 3413 | -0.002838 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | 0.003600 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | (-) 3442 | 0.003654 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.003451 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | 0.005102 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | -0.003649 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.006314 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.006191 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | 0.007999 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.005124 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.007390 |
| 2 2 3 2 | 3 8 1 1 | 21 50 | (-) 3418 | -0.003051 |
| 4 3 1 3 | 2 3 1 1 | 2 55 | (-) 3539 | -0.002784 |
| 4 3 1 3 | 2 4 1 1 | 2 56 | (-) 3567 | -0.003044 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | 0.003754 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (+) 3557 | 0.002826 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
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 : -459.5265512937943981
Iter. 1: Coupled cluster CCSD energy : -459.5423018816991885
Iter. 2: Coupled cluster CCSD energy : -459.5461759793980718
Iter. 3: Coupled cluster CCSD energy : -459.5461501347229500
Iter. 4: Coupled cluster CCSD energy : -459.5461401215237061
Iter. 5: Coupled cluster CCSD energy : -459.5461389513389463
Iter. 6: Coupled cluster CCSD energy : -459.5461395395507225
Iter. 7: Coupled cluster CCSD energy : -459.5461397769386735
Iter. 8: Coupled cluster CCSD energy : -459.5461397419362015
Iter. 9: Coupled cluster CCSD energy : -459.5461397439274265
CCSD energy converged to within 0.10D-07 is -459.546139743927
Final 2-norm of the CC vector function: 2.07820691D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.3212239997
Total RSTAR energy: -459.5265512938
Total CCSD energy: -459.5461397439
+--------------------------------------------+
! 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 0.5795660548 15.7707945929
2 0.6138301967 16.7031693220
3 0.6571687989 17.8824726774
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.966573689102688
@@ 1 2 -458.932309547231853
@@ 1 3 -458.888970945037329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0195 %
Double Excitation Contribution : 5.9805 %
||T1||/||T2|| : 3.9650
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 | | 0.957728 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.076992 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.062327 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.064263 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.062327 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.064263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.193927
Printed all double excitations greater than 0.048910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9181 %
Double Excitation Contribution : 3.0819 %
||T1||/||T2|| : 5.6078
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 | | 0.691316 |
| 3 3 | 1 1 | 53 | | -0.691316 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.052803 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.052803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196894
Printed all double excitations greater than 0.035111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3438 %
Double Excitation Contribution : 4.6562 %
||T1||/||T2|| : 4.5251
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 | | 0.671522 |
| 2 2 | 1 1 | 43 | | 0.455213 |
| 3 3 | 1 1 | 53 | | 0.455213 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | 0.046091 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | -0.047810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
Printed all single excitations greater than 0.195288
Printed all double excitations greater than 0.043156
--------------------------
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 0.5583525634 15.1935461268
2 0.5764481182 15.6859512227
3 0.5959645374 16.2170200039
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.987787180546377
@@ 1 2 -458.969691625682685
@@ 1 3 -458.950175206483436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0834 %
Double Excitation Contribution (+/-): 0.2314 % / 0.6852 %
||T1||/||T2|| : 10.3973
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 | | 0.652510 |
| 2 2 | 1 1 | 43 | | 0.501154 |
| 3 3 | 1 1 | 53 | | 0.501154 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.022466 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.019932 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.022321 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.019932 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.022321 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.021889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.199081
Printed all double excitations greater than 0.019147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7435 %
Double Excitation Contribution (+/-): 0.2352 % / 1.0213 %
||T1||/||T2|| : 8.8650
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 | | 0.651923 |
| 1 1 | 2 2 | 23 | | 0.253975 |
| 2 2 | 1 1 | 43 | | -0.389298 |
| 2 2 | 2 1 | 44 | | 0.273783 |
| 3 3 | 1 1 | 53 | | -0.389298 |
| 3 3 | 2 1 | 54 | | 0.273783 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.023076 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.023679 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.023679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198740
Printed all double excitations greater than 0.022419
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1460 %
Double Excitation Contribution (+/-): 0.1449 % / 0.7091 %
||T1||/||T2|| : 10.7746
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 | | -0.688260 |
| 3 3 | 1 1 | 53 | | 0.688260 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (-) 1421 | 0.037337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199144
Printed all double excitations greater than 0.018483
*******************************************************************************
--------------------------
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 0.3935362746 10.7086667689
2 0.5009623225 13.6318782321
3 0.6067773685 16.5112521032
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.152603469320582
@@ 2 2 -459.045177421432072
@@ 2 3 -458.939362375462849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4517 %
Double Excitation Contribution : 3.5483 %
||T1||/||T2|| : 5.2137
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 | | 0.971273 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.085932 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.060309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.196420
Printed all double excitations greater than 0.037674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6042 %
Double Excitation Contribution : 3.3958 %
||T1||/||T2|| : 5.3337
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 | | 0.926025 |
| 1 2 | 3 1 | 23 | | -0.234056 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.055653 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.038562 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.056931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.196575
Printed all double excitations greater than 0.036855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9880 %
Double Excitation Contribution : 4.0120 %
||T1||/||T2|| : 4.8913
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 | | 0.268038 |
| 1 2 | 3 1 | 23 | | 0.920870 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.073405 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.043586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.195947
Printed all double excitations greater than 0.040060
*******************************************************************************
--------------------------
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 0.3826411950 10.4121965718
2 0.4598351404 12.5127506792
3 0.5890158730 16.0279372272
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.163498548922973
@@ 2 2 -459.086304603506449
@@ 2 3 -458.957123870883891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0057 %
Double Excitation Contribution (+/-): 0.2124 % / 0.7819 %
||T1||/||T2|| : 9.9786
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 | | 0.973409 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.034484 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.021609 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.030713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.199003
Printed all double excitations greater than 0.019943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2486 %
Double Excitation Contribution (+/-): 0.1267 % / 0.6246 %
||T1||/||T2|| : 11.4932
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 | | 0.886864 |
| 1 2 | 3 1 | 23 | | -0.348141 |
| 1 2 | 5 1 | 25 | | 0.215424 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.024754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.199247
Printed all double excitations greater than 0.017336
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9684 %
Double Excitation Contribution (+/-): 0.1888 % / 0.8428 %
||T1||/||T2|| : 9.7945
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 | | 0.393956 |
| 1 2 | 3 1 | 23 | | 0.888330 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.024024 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.020602 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.023242 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.022189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198966
Printed all double excitations greater than 0.020314
*******************************************************************************
--------------------------
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 0.3935362746 10.7086667689
2 0.5009623225 13.6318782321
3 0.6067773685 16.5112521032
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.152603469320582
@@ 3 2 -459.045177421432072
@@ 3 3 -458.939362375462849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4517 %
Double Excitation Contribution : 3.5483 %
||T1||/||T2|| : 5.2137
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 | | 0.971273 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.060309 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.085932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.196420
Printed all double excitations greater than 0.037674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6042 %
Double Excitation Contribution : 3.3958 %
||T1||/||T2|| : 5.3337
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 | | 0.926025 |
| 1 3 | 3 1 | 27 | | -0.234056 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.038562 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.055653 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.056931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.196575
Printed all double excitations greater than 0.036855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9880 %
Double Excitation Contribution : 4.0120 %
||T1||/||T2|| : 4.8913
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 | | 0.268038 |
| 1 3 | 3 1 | 27 | | 0.920870 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.043586 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.073405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.195947
Printed all double excitations greater than 0.040060
*******************************************************************************
--------------------------
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 0.3826411950 10.4121965718
2 0.4598351404 12.5127506792
3 0.5890158730 16.0279372272
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.163498548922973
@@ 3 2 -459.086304603506449
@@ 3 3 -458.957123870883891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0057 %
Double Excitation Contribution (+/-): 0.2124 % / 0.7819 %
||T1||/||T2|| : 9.9786
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 | | 0.973409 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.030713 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.034484 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.021609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.199003
Printed all double excitations greater than 0.019943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2486 %
Double Excitation Contribution (+/-): 0.1267 % / 0.6246 %
||T1||/||T2|| : 11.4932
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 | | 0.886864 |
| 1 3 | 3 1 | 27 | | -0.348141 |
| 1 3 | 5 1 | 29 | | 0.215424 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.024754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.199247
Printed all double excitations greater than 0.017336
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9684 %
Double Excitation Contribution (+/-): 0.1888 % / 0.8428 %
||T1||/||T2|| : 9.7945
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 | | 0.393956 |
| 1 3 | 3 1 | 27 | | 0.888330 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.023242 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.020602 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.022189 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.024024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198966
Printed all double excitations greater than 0.020314
*******************************************************************************
--------------------------
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 0.6138301858 16.7031690248
2 0.6161906381 16.7674001987
3 0.6760458288 18.3961427902
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.932309558152895
@@ 4 2 -458.929949105871742
@@ 4 3 -458.870093915159032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2552 %
Double Excitation Contribution : 3.7448 %
||T1||/||T2|| : 5.0699
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 | | 0.688947 |
| 3 2 | 1 1 | 9 | | 0.688947 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.057643 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.047601 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.047601 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.057643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.196219
Printed all double excitations greater than 0.038703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4548 %
Double Excitation Contribution : 3.5452 %
||T1||/||T2|| : 5.2160
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 | | -0.685093 |
| 3 2 | 1 1 | 9 | | 0.685093 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044530 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.044530 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.044530 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.044530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.196423
Printed all double excitations greater than 0.037658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4981 %
Double Excitation Contribution : 3.5019 %
||T1||/||T2|| : 5.2494
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 | | 0.686168 |
| 3 2 | 2 1 | 10 | | -0.686167 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009667 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009667 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.009421 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.009421 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.012053 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | -0.009722 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.032107 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.015463 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.016455 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | 0.029504 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.014363 |
| 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | -0.009552 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.032107 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009552 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.009763 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.018900 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.029504 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.018900 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.032107 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.029504 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009552 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.018900 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.012053 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.015463 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | 0.009722 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.016455 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.032107 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | 0.029504 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.014363 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.009763 |
| 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | -0.009552 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.018900 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.009858 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | -0.015018 |
| 4 1 2 2 | 4 5 1 1 | 24 25 | 1104 | 0.009858 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | -0.015018 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | 1236 | 0.009858 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | -0.015018 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | 1374 | -0.012186 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | 0.011247 |
| 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | -0.012186 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.011247 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.009858 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | 0.015018 |
| 1 1 3 2 | 3 8 1 1 | 27 28 | 1242 | -0.012186 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | 0.011247 |
| 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | 0.012186 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.011247 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 2141 | -0.007520 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.011747 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.009687 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.017490 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.021372 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.012926 |
| 4 1 1 1 | 4 21 2 1 | 8 21 | 2593 | -0.007520 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.011747 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | -0.011048 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.021800 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | 0.008666 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.021372 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.022591 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.009688 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.022214 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.017221 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.018177 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.010637 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | 0.007768 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.018177 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.009687 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.021372 |
| 2 1 3 1 | 4 4 1 1 | 22 4 | 2131 | 0.007520 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.022591 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.011747 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.009092 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.012520 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | 2607 | 0.007536 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.022591 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | -0.010376 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.010107 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | 2638 | -0.007729 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.018177 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.008791 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.009664 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.012308 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.018177 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | 0.008399 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.011714 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.009688 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.017490 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.009092 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.021372 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.012926 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | 0.010376 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.011747 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.017221 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.018177 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.010107 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.008791 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.009664 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | 0.011048 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.012308 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.010637 |
| 3 2 2 2 | 4 1 1 1 | 12 43 | 3213 | -0.007520 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | -0.007768 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | -0.008666 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.012520 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | 3227 | -0.007536 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.022591 |
| 2 2 3 2 | 1 2 1 1 | 19 44 | 3248 | 0.007729 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.018177 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.022214 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.021800 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.018177 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.018177 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | -0.008399 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.011714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196467
Printed all double excitations greater than 0.007485
*******************************************************************************
--------------------------
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 0.5959650385 16.2170336387
2 0.6174624349 16.8020075517
3 0.6457477817 17.5716909900
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.950174705412621
@@ 4 2 -458.928677309012471
@@ 4 3 -458.900391962249557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1460 %
Double Excitation Contribution (+/-): 0.1450 % / 0.7090 %
||T1||/||T2|| : 10.7749
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 | | 0.688253 |
| 3 2 | 1 1 | 9 | | 0.688253 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.020517 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.020517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199144
Printed all double excitations greater than 0.018482
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9240 %
Double Excitation Contribution (+/-): 0.1578 % / 0.9183 %
||T1||/||T2|| : 9.5883
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 | | -0.696257 |
| 3 2 | 1 1 | 9 | | 0.696257 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.027220 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.027220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198921
Printed all double excitations greater than 0.020746
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2906 %
Double Excitation Contribution (+/-): 0.1064 % / 0.6031 %
||T1||/||T2|| : 11.8302
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 | | 0.686737 |
| 3 2 | 2 1 | 10 | | 0.686737 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004953 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | 0.004953 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005404 |
| 3 2 1 1 | 5 2 2 1 | 15 2 | (-) 60 | 0.003472 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005404 |
| 3 2 1 1 | 2 5 1 2 | 2 15 | (-) 632 | -0.003472 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.006504 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | -0.006813 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | (-) 517 | -0.003782 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | -0.004578 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | 0.004840 |
| 1 2 3 1 | 3 2 1 1 | 27 2 | (-) 72 | -0.003463 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | -0.004129 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.015942 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | -0.004706 |
| 1 2 3 1 | 3 2 1 2 | 27 12 | (-) 522 | -0.003594 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | (-) 526 | 0.003437 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | 0.004439 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | -0.013552 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | -0.008761 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | -0.004129 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.015942 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | 0.004439 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | 0.013552 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | 0.004706 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | 0.008761 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.006504 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | (-) 1137 | 0.003782 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | 0.004578 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | -0.006813 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | 0.004840 |
| 3 1 1 2 | 2 11 1 1 | 2 31 | (-) 1352 | 0.003463 |
| 3 1 1 2 | 2 11 2 1 | 12 31 | (-) 1362 | 0.003594 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | (-) 1542 | 0.003437 |
| 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | 0.004714 |
| 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | -0.005586 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | 0.007925 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | -0.004895 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | -0.005586 |
| 4 1 2 2 | 2 8 1 1 | 22 28 | (+) 1237 | -0.004380 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | 0.006687 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | 0.007925 |
| 4 1 2 2 | 4 10 1 1 | 24 30 | (-) 1329 | 0.003381 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | (+) 1374 | -0.003813 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | (-) 1374 | 0.006188 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | (+) 1419 | 0.004362 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | -0.005540 |
| 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | 0.004012 |
| 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | -0.003767 |
| 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | 0.004003 |
| 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | 0.003781 |
| 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | -0.005206 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003510 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003510 |
| 1 1 3 2 | 2 8 1 1 | 26 28 | (-) 1241 | 0.003381 |
| 1 1 3 2 | 3 8 1 1 | 27 28 | (-) 1242 | 0.006188 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | -0.005540 |
| 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | -0.004003 |
| 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | 0.003781 |
| 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | 0.004714 |
| 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | 0.003721 |
| 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | -0.005206 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.005200 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | -0.004703 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | -0.005827 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | -0.011056 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.006517 |
| 4 1 1 1 | 4 21 2 1 | 8 21 | (-) 2593 | -0.003796 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | -0.006048 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | -0.005555 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.008340 |
| 3 1 2 1 | 7 19 1 1 | 15 19 | (-) 2544 | -0.003607 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.005018 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | 0.003624 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | -0.007208 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | 0.012312 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | -0.005436 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.005754 |
| 3 1 2 1 | 4 7 1 2 | 12 28 | (-) 2793 | -0.003546 |
| 3 1 2 1 | 9 7 1 2 | 17 28 | (-) 2798 | -0.003462 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.005444 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | 0.003975 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | (-) 2875 | -0.003512 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.005018 |
| 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | -0.007208 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.004350 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.005932 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | 0.005231 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (-) 2607 | 0.004106 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.004530 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | 0.011649 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | (-) 2609 | -0.003726 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | -0.005263 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.005519 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (-) 2638 | -0.003810 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.009165 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.004360 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | -0.003403 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | 0.004924 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.005976 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | 0.004450 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004291 |
| 2 1 3 1 | 1 20 1 2 | 19 41 | (-) 3164 | -0.003607 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.005200 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | -0.004703 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.004350 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | 0.005827 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | 0.011056 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.006517 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | -0.005263 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | 0.006048 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | -0.005436 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.005754 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.004360 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | -0.003403 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | 0.004924 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | -0.005555 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.005976 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.005444 |
| 3 2 2 2 | 4 1 1 1 | 12 43 | (-) 3213 | 0.003796 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | -0.003624 |
| 3 2 2 2 | 8 8 1 1 | 16 50 | (-) 3413 | -0.003546 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | 0.003975 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.005932 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | 0.005231 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (-) 3227 | 0.004106 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | -0.004530 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.011649 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | (-) 3229 | -0.003726 |
| 2 2 3 2 | 1 2 1 1 | 19 44 | (-) 3248 | -0.003810 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.009165 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | 0.012312 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.005519 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.008340 |
| 2 2 3 2 | 3 8 1 1 | 21 50 | (-) 3418 | -0.003462 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | (-) 3505 | -0.003512 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | 0.004450 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199289
Printed all double excitations greater than 0.003369
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 : -459.5461397439274265
Iter. 1: Coupled cluster CC3 energy : -459.5528557141893202
Iter. 2: Coupled cluster CC3 energy : -459.5532493782953907
Iter. 3: Coupled cluster CC3 energy : -459.5533200030581042
Iter. 4: Coupled cluster CC3 energy : -459.5533215972419612
Iter. 5: Coupled cluster CC3 energy : -459.5533211000492884
Iter. 6: Coupled cluster CC3 energy : -459.5533212248124642
Iter. 7: Coupled cluster CC3 energy : -459.5533212488207369
Iter. 8: Coupled cluster CC3 energy : -459.5533212460950381
CC3 energy converged to within 0.10D-07 is -459.553321246095
Final 2-norm of the CC vector function: 2.48809927D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.3212239997
Total RSTAR energy: -459.5461397439
Total CC3 energy: -459.5533212461
+--------------------------------------------+
! 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= 0.657169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5766564680 15.6916207070
2 0.6119228923 16.6512689296
3 0.6549423649 17.8218883256
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.976664778126917
@@ 1 2 -458.941398353781608
@@ 1 3 -458.898378881235317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6168 %
Double Excitation Contribution : 7.3832 %
||T1||/||T2|| : 3.5418
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 | | 0.950576 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.086089 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.072733 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.072443 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.072733 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.072443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.192475
Printed all double excitations greater than 0.054344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4688 %
Double Excitation Contribution : 3.5312 %
||T1||/||T2|| : 5.2267
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 | | 0.689996 |
| 3 3 | 1 1 | 53 | | -0.689996 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056872 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196437
Printed all double excitations greater than 0.037583
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5595 %
Double Excitation Contribution : 5.4405 %
||T1||/||T2|| : 4.1690
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 | | 0.658181 |
| 2 2 | 1 1 | 43 | | 0.464220 |
| 3 3 | 1 1 | 53 | | 0.464220 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | 0.049744 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | -0.055542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
Printed all single excitations greater than 0.194483
Printed all double excitations greater than 0.046650
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= 0.654942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576657 15.691641
2 0.611924 16.651309
3 0.654944 17.821923
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 -458.898377588616313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6168 %
Double Excitation Contribution : 7.3832 %
||T1||/||T2|| : 3.5418
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 | | 0.950576 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.086089 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.072733 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.072443 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.072733 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.072443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.192475
Printed all double excitations greater than 0.054344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4688 %
Double Excitation Contribution : 3.5312 %
||T1||/||T2|| : 5.2267
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 | | 0.689996 |
| 3 3 | 1 1 | 53 | | -0.689996 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056872 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196437
Printed all double excitations greater than 0.037583
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5595 %
Double Excitation Contribution : 5.4405 %
||T1||/||T2|| : 4.1690
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 | | 0.658181 |
| 2 2 | 1 1 | 43 | | 0.464220 |
| 3 3 | 1 1 | 53 | | 0.464220 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | 0.049744 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | -0.055542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
Printed all single excitations greater than 0.194483
Printed all double excitations greater than 0.046650
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= 0.611924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576706 15.692977
2 0.611975 16.652675
Converged root to diff. -0.000050 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -458.941346675524926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6425 %
Double Excitation Contribution : 7.3575 %
||T1||/||T2|| : 3.5485
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 | | 0.950712 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.085926 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.072508 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.072302 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.072508 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.072302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.192502
Printed all double excitations greater than 0.054249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4766 %
Double Excitation Contribution : 3.5234 %
||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 2 | 1 1 | 43 | | 0.690025 |
| 3 3 | 1 1 | 53 | | -0.690025 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056788 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196445
Printed all double excitations greater than 0.037541
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.576706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576746 15.694059
Converged root to diff. -0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -458.976575159869867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6628 %
Double Excitation Contribution : 7.3372 %
||T1||/||T2|| : 3.5538
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 | | 0.950818 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.085803 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.072342 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.072193 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.072342 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.072193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.192523
Printed all double excitations greater than 0.054175
--------------------------
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= 0.595965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5571690112 15.1613400324
2 0.5749205202 15.6443831650
3 0.5946034675 16.1799834055
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.996152234939473
@@ 1 2 -458.978400725908386
@@ 1 3 -458.958717778641528
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8500 %
Double Excitation Contribution (+/-): 0.2849 % / 0.8650 %
||T1||/||T2|| : 9.2714
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 | | 0.679691 |
| 2 2 | 1 1 | 43 | | 0.483323 |
| 3 3 | 1 1 | 53 | | 0.483323 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.026250 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.024430 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.026094 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.024430 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.026094 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.023586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198847
Printed all double excitations greater than 0.021447
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5126 %
Double Excitation Contribution (+/-): 0.2844 % / 1.2030 %
||T1||/||T2|| : 8.1382
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 | | 0.628284 |
| 1 1 | 2 2 | 23 | | 0.248712 |
| 2 2 | 1 1 | 43 | | -0.417620 |
| 2 2 | 2 1 | 44 | | 0.263716 |
| 3 3 | 1 1 | 53 | | -0.417620 |
| 3 3 | 2 1 | 54 | | 0.263716 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.025203 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.026711 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.026711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198507
Printed all double excitations greater than 0.024392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0192 %
Double Excitation Contribution (+/-): 0.1662 % / 0.8146 %
||T1||/||T2|| : 10.0480
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 | | -0.688768 |
| 3 3 | 1 1 | 53 | | 0.688768 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (-) 1421 | 0.041677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199017
Printed all double excitations greater than 0.019807
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= 0.594603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.557168 15.161321
2 0.574920 15.644359
3 0.594604 16.179987
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 -458.958717635851770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8500 %
Double Excitation Contribution (+/-): 0.2849 % / 0.8651 %
||T1||/||T2|| : 9.2711
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 | | 0.679727 |
| 2 2 | 1 1 | 43 | | 0.483300 |
| 3 3 | 1 1 | 53 | | 0.483300 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.026252 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.024431 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.026095 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.024431 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.026095 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.023585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198847
Printed all double excitations greater than 0.021448
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5126 %
Double Excitation Contribution (+/-): 0.2844 % / 1.2030 %
||T1||/||T2|| : 8.1384
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 | | 0.628244 |
| 1 1 | 2 2 | 23 | | 0.248718 |
| 2 2 | 1 1 | 43 | | -0.417647 |
| 2 2 | 2 1 | 44 | | 0.263721 |
| 3 3 | 1 1 | 53 | | -0.417647 |
| 3 3 | 2 1 | 54 | | 0.263721 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.025202 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.026710 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.026710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198507
Printed all double excitations greater than 0.024391
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0192 %
Double Excitation Contribution (+/-): 0.1662 % / 0.8146 %
||T1||/||T2|| : 10.0480
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 | | -0.688768 |
| 3 3 | 1 1 | 53 | | 0.688768 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (-) 1421 | 0.041677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199017
Printed all double excitations greater than 0.019807
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= 0.574920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.557182 15.161704
2 0.574937 15.644828
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -458.978384387667631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8516 %
Double Excitation Contribution (+/-): 0.2845 % / 0.8639 %
||T1||/||T2|| : 9.2777
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 | | 0.679648 |
| 2 2 | 1 1 | 43 | | 0.483357 |
| 3 3 | 1 1 | 53 | | 0.483357 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.026227 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.024396 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.026073 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.024396 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.026073 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.023570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198848
Printed all double excitations greater than 0.021433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5143 %
Double Excitation Contribution (+/-): 0.2840 % / 1.2017 %
||T1||/||T2|| : 8.1430
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 | | 0.628337 |
| 1 1 | 2 2 | 23 | | 0.248715 |
| 2 2 | 1 1 | 43 | | -0.417601 |
| 2 2 | 2 1 | 44 | | 0.263701 |
| 3 3 | 1 1 | 53 | | -0.417601 |
| 3 3 | 2 1 | 54 | | 0.263701 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.025183 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.026680 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.026680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198509
Printed all double excitations greater than 0.024378
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.557182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.557174 15.161471
Converged root to diff. 0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -458.996147415614303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8516 %
Double Excitation Contribution (+/-): 0.2845 % / 0.8639 %
||T1||/||T2|| : 9.2777
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 | | 0.679648 |
| 2 2 | 1 1 | 43 | | 0.483357 |
| 3 3 | 1 1 | 53 | | 0.483357 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.026227 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.024396 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.026073 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.024396 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.026073 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.023570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198848
Printed all double excitations greater than 0.021433
*******************************************************************************
--------------------------
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= 0.606777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3914484855 10.6518551382
2 0.4993874619 13.5890240955
3 0.6048262130 16.4581584627
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.161872760564961
@@ 2 2 -459.053933784192395
@@ 2 3 -458.948495033076085
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 : 95.8289 %
Double Excitation Contribution : 4.1711 %
||T1||/||T2|| : 4.7932
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 | | 0.968201 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.095414 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.069854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195784
Printed all double excitations greater than 0.040847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2090 %
Double Excitation Contribution : 3.7910 %
||T1||/||T2|| : 5.0377
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 | | 0.925368 |
| 1 2 | 3 1 | 23 | | -0.230912 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.061426 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.043954 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.061900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.196172
Printed all double excitations greater than 0.038941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3977 %
Double Excitation Contribution : 4.6023 %
||T1||/||T2|| : 4.5528
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 | | 0.263452 |
| 1 2 | 3 1 | 23 | | 0.918951 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.079746 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.044258 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.048933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.195343
Printed all double excitations greater than 0.042906
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= 0.604826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391449 10.651877
2 0.499389 13.589068
3 0.604827 16.458191
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 -458.948493837975263
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 : 95.8289 %
Double Excitation Contribution : 4.1711 %
||T1||/||T2|| : 4.7932
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 | | 0.968201 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.095414 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.069854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195784
Printed all double excitations greater than 0.040847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2090 %
Double Excitation Contribution : 3.7910 %
||T1||/||T2|| : 5.0377
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 | | 0.925369 |
| 1 2 | 3 1 | 23 | | -0.230911 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.061426 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.043954 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.061900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.196172
Printed all double excitations greater than 0.038941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3977 %
Double Excitation Contribution : 4.6023 %
||T1||/||T2|| : 4.5528
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 | | 0.263448 |
| 1 2 | 3 1 | 23 | | 0.918952 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.079746 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.044258 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.048933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.195343
Printed all double excitations greater than 0.042906
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= 0.499389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391545 10.654492
2 0.499498 13.592040
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= 0.499498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391545 10.654490
2 0.499498 13.592038
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.053823033392291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8562 %
Double Excitation Contribution : 4.1438 %
||T1||/||T2|| : 4.8096
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 | | 0.968344 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.094956 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.069396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195812
Printed all double excitations greater than 0.040713
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2232 %
Double Excitation Contribution : 3.7768 %
||T1||/||T2|| : 5.0475
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 | | 0.925460 |
| 1 2 | 3 1 | 23 | | -0.230886 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.061200 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.043734 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.061705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.196187
Printed all double excitations greater than 0.038868
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.391545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391641 10.657085
Converged root to diff. -0.000095 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.161680558357261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8811 %
Double Excitation Contribution : 4.1189 %
||T1||/||T2|| : 4.8248
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 | | 0.968471 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.094540 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.068974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195838
Printed all double excitations greater than 0.040590
*******************************************************************************
--------------------------
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= 0.589016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3809770162 10.3669119636
2 0.4590735615 12.4920270635
3 0.5875625576 15.9883905026
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.172344229870760
@@ 2 2 -459.094247684563584
@@ 2 3 -458.965758688480264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8206 %
Double Excitation Contribution (+/-): 0.2603 % / 0.9191 %
||T1||/||T2|| : 9.1535
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 | | 0.972844 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.038413 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.025498 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.035477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.021720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1601 %
Double Excitation Contribution (+/-): 0.1437 % / 0.6961 %
||T1||/||T2|| : 10.8659
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 | | 0.888458 |
| 1 2 | 3 1 | 23 | | -0.345282 |
| 1 2 | 5 1 | 25 | | 0.213876 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.019509 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.027147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.018329
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7955 %
Double Excitation Contribution (+/-): 0.2274 % / 0.9771 %
||T1||/||T2|| : 9.0564
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 | | 0.390913 |
| 1 2 | 3 1 | 23 | | 0.888861 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.026122 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.022874 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.025729 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.024879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021950
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= 0.587563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380976 10.366892
2 0.459074 12.492037
3 0.587562 15.988380
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 -458.965759090367897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8206 %
Double Excitation Contribution (+/-): 0.2603 % / 0.9191 %
||T1||/||T2|| : 9.1535
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 | | 0.972844 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.038413 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.025498 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.035477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.021720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1601 %
Double Excitation Contribution (+/-): 0.1437 % / 0.6961 %
||T1||/||T2|| : 10.8659
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 | | 0.888458 |
| 1 2 | 3 1 | 23 | | -0.345282 |
| 1 2 | 5 1 | 25 | | 0.213876 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.019509 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.027147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.018329
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7955 %
Double Excitation Contribution (+/-): 0.2274 % / 0.9771 %
||T1||/||T2|| : 9.0564
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 | | 0.390910 |
| 1 2 | 3 1 | 23 | | 0.888862 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.026122 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.022874 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.025729 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.024879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021950
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= 0.459074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381077 10.369641
2 0.459178 12.494873
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= 0.459178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381077 10.369642
2 0.459178 12.494872
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.094143133502200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8302 %
Double Excitation Contribution (+/-): 0.2578 % / 0.9121 %
||T1||/||T2|| : 9.1914
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 | | 0.972898 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.038185 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.025265 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.035201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198827
Printed all double excitations greater than 0.021632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1636 %
Double Excitation Contribution (+/-): 0.1430 % / 0.6934 %
||T1||/||T2|| : 10.8886
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 | | 0.888503 |
| 1 2 | 3 1 | 23 | | -0.345265 |
| 1 2 | 5 1 | 25 | | 0.213842 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.019419 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.027050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.199162
Printed all double excitations greater than 0.018291
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.381077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381137 10.371273
Converged root to diff. -0.000060 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.172183959069457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8352 %
Double Excitation Contribution (+/-): 0.2564 % / 0.9084 %
||T1||/||T2|| : 9.2115
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 | | 0.972928 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.038072 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.025154 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.035071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198832
Printed all double excitations greater than 0.021585
*******************************************************************************
--------------------------
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= 0.606777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3914484855 10.6518551382
2 0.4993874619 13.5890240955
3 0.6048262130 16.4581584627
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.161872760565018
@@ 3 2 -459.053933784192395
@@ 3 3 -458.948495033076085
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 : 95.8289 %
Double Excitation Contribution : 4.1711 %
||T1||/||T2|| : 4.7932
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 | | 0.968201 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.069854 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.095414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195784
Printed all double excitations greater than 0.040847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2090 %
Double Excitation Contribution : 3.7910 %
||T1||/||T2|| : 5.0377
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 | | 0.925368 |
| 1 3 | 3 1 | 27 | | -0.230912 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.043954 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.061426 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.061900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.196172
Printed all double excitations greater than 0.038941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3977 %
Double Excitation Contribution : 4.6023 %
||T1||/||T2|| : 4.5528
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 | | 0.263452 |
| 1 3 | 3 1 | 27 | | 0.918951 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.044258 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.048933 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.079746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.195343
Printed all double excitations greater than 0.042906
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= 0.604826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391449 10.651877
2 0.499389 13.589068
3 0.604827 16.458191
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 -458.948493837975263
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 : 95.8289 %
Double Excitation Contribution : 4.1711 %
||T1||/||T2|| : 4.7932
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 | | 0.968201 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.069854 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.095414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195784
Printed all double excitations greater than 0.040847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2090 %
Double Excitation Contribution : 3.7910 %
||T1||/||T2|| : 5.0377
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 | | 0.925369 |
| 1 3 | 3 1 | 27 | | -0.230911 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.043954 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.061426 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.061900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.196172
Printed all double excitations greater than 0.038941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3977 %
Double Excitation Contribution : 4.6023 %
||T1||/||T2|| : 4.5528
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 | | 0.263448 |
| 1 3 | 3 1 | 27 | | 0.918952 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.044258 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.048933 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.079746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.195343
Printed all double excitations greater than 0.042906
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= 0.499389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391545 10.654492
2 0.499498 13.592040
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= 0.499498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391545 10.654490
2 0.499498 13.592038
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.053823033392291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8562 %
Double Excitation Contribution : 4.1438 %
||T1||/||T2|| : 4.8096
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 | | 0.968344 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.069396 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.094956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195812
Printed all double excitations greater than 0.040713
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2232 %
Double Excitation Contribution : 3.7768 %
||T1||/||T2|| : 5.0475
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 | | 0.925460 |
| 1 3 | 3 1 | 27 | | -0.230886 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.043734 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.061200 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.061705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.196187
Printed all double excitations greater than 0.038868
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.391545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391641 10.657085
Converged root to diff. -0.000095 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.161680558357318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8811 %
Double Excitation Contribution : 4.1189 %
||T1||/||T2|| : 4.8248
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 | | 0.968471 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.068974 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.094540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195838
Printed all double excitations greater than 0.040590
*******************************************************************************
--------------------------
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= 0.589016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3809770162 10.3669119636
2 0.4590735615 12.4920270635
3 0.5875625576 15.9883905026
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.172344229870760
@@ 3 2 -459.094247684563584
@@ 3 3 -458.965758688480321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8206 %
Double Excitation Contribution (+/-): 0.2603 % / 0.9191 %
||T1||/||T2|| : 9.1535
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 | | 0.972844 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.035477 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.038413 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.025498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.021720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1601 %
Double Excitation Contribution (+/-): 0.1437 % / 0.6961 %
||T1||/||T2|| : 10.8659
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 | | 0.888458 |
| 1 3 | 3 1 | 27 | | -0.345282 |
| 1 3 | 5 1 | 29 | | 0.213876 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.019509 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.027147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.018329
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7955 %
Double Excitation Contribution (+/-): 0.2274 % / 0.9771 %
||T1||/||T2|| : 9.0564
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 | | 0.390913 |
| 1 3 | 3 1 | 27 | | 0.888861 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.025729 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.022874 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.024879 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.026122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021950
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= 0.587563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380976 10.366892
2 0.459074 12.492037
3 0.587562 15.988380
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 -458.965759090367897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8206 %
Double Excitation Contribution (+/-): 0.2603 % / 0.9191 %
||T1||/||T2|| : 9.1535
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 | | 0.972844 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.035477 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.038413 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.025498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.021720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1601 %
Double Excitation Contribution (+/-): 0.1437 % / 0.6961 %
||T1||/||T2|| : 10.8659
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 | | 0.888458 |
| 1 3 | 3 1 | 27 | | -0.345282 |
| 1 3 | 5 1 | 29 | | 0.213876 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.019509 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.027147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.018329
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7955 %
Double Excitation Contribution (+/-): 0.2274 % / 0.9771 %
||T1||/||T2|| : 9.0564
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 | | 0.390910 |
| 1 3 | 3 1 | 27 | | 0.888862 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.025729 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.022874 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.024879 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.026122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021950
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= 0.459074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381077 10.369641
2 0.459178 12.494873
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= 0.459178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381077 10.369642
2 0.459178 12.494872
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.094143133502200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8302 %
Double Excitation Contribution (+/-): 0.2578 % / 0.9121 %
||T1||/||T2|| : 9.1914
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 | | 0.972898 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.035201 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.038185 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.025265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198827
Printed all double excitations greater than 0.021632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1636 %
Double Excitation Contribution (+/-): 0.1430 % / 0.6934 %
||T1||/||T2|| : 10.8886
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 | | 0.888503 |
| 1 3 | 3 1 | 27 | | -0.345265 |
| 1 3 | 5 1 | 29 | | 0.213842 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.019419 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.027050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.199162
Printed all double excitations greater than 0.018291
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.381077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381137 10.371273
Converged root to diff. -0.000060 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.172183959069457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8352 %
Double Excitation Contribution (+/-): 0.2564 % / 0.9084 %
||T1||/||T2|| : 9.2115
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 | | 0.972928 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.035071 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.038072 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.025154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198832
Printed all double excitations greater than 0.021585
*******************************************************************************
--------------------------
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= 0.676046
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6119019994 16.6507004055
2 0.6144259284 16.7193800069
3 0.6753495245 18.3771953875
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.941419246658882
@@ 4 2 -458.938895317672745
@@ 4 3 -458.877971721582242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6917 %
Double Excitation Contribution : 4.3083 %
||T1||/||T2|| : 4.7129
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 | | 0.687214 |
| 3 2 | 1 1 | 9 | | 0.687214 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.060923 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.052418 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.052418 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.060923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195644
Printed all double excitations greater than 0.041513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9295 %
Double Excitation Contribution : 4.0705 %
||T1||/||T2|| : 4.8546
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 | | -0.683739 |
| 3 2 | 1 1 | 9 | | 0.683739 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.049472 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049472 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.049472 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.049472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.195887
Printed all double excitations greater than 0.040351
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1953 %
Double Excitation Contribution : 3.8047 %
||T1||/||T2|| : 5.0283
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 | | 0.685582 |
| 3 2 | 2 1 | 10 | | -0.685582 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009761 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009761 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.009657 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.009657 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.012799 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | -0.010238 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.033528 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.016837 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.017788 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | 0.031250 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.014939 |
| 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | -0.009718 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.033528 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009718 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.010249 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.019174 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.031250 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.019174 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.033528 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.031250 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009718 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.019174 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.012799 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.016837 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | 0.010238 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.017788 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.033528 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | 0.031250 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.014939 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.010249 |
| 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | -0.009718 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.019174 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.010884 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | -0.016086 |
| 4 1 2 2 | 4 5 1 1 | 24 25 | 1104 | 0.010884 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | -0.016086 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | 1236 | 0.010884 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | -0.016086 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | 1374 | -0.012621 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | 0.011649 |
| 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | -0.012621 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.011649 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.010884 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | 0.016086 |
| 1 1 3 2 | 3 8 1 1 | 27 28 | 1242 | -0.012621 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | 0.011649 |
| 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | 0.012621 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.011649 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.011892 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.010580 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.018178 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.022370 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.013559 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.011892 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | -0.011624 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.022961 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | 0.008784 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.022370 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.024036 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.010580 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.023557 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.017974 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.018278 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.010904 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | 0.007921 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.018278 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.010580 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.022370 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.024036 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.011892 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.009741 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.013553 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | 2607 | 0.007856 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.024036 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | -0.010840 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.010237 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | 2638 | -0.007946 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.018278 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.009366 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.010212 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.012932 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.018278 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | 0.008527 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.011998 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.010580 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.018178 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.009741 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.022370 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.013559 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | 0.010840 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.011892 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.017974 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.018278 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.010237 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.009366 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.010212 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | 0.011624 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.012932 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.010904 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | -0.007921 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | -0.008784 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.013553 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | 3227 | -0.007856 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.024036 |
| 2 2 3 2 | 1 2 1 1 | 19 44 | 3248 | 0.007946 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.018278 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.023557 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.022961 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.018278 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.018278 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | -0.008527 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.011998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196158
Printed all double excitations greater than 0.007802
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= 0.675350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611903 16.650717
2 0.614426 16.719393
3 0.675350 18.377210
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 -458.877971171060267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6917 %
Double Excitation Contribution : 4.3083 %
||T1||/||T2|| : 4.7129
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 | | 0.687214 |
| 3 2 | 1 1 | 9 | | 0.687214 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.060923 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.052418 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.052418 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.060923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195644
Printed all double excitations greater than 0.041513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9295 %
Double Excitation Contribution : 4.0705 %
||T1||/||T2|| : 4.8546
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 | | -0.683739 |
| 3 2 | 1 1 | 9 | | 0.683739 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.049472 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049472 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.049472 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.049472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.195887
Printed all double excitations greater than 0.040351
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1953 %
Double Excitation Contribution : 3.8047 %
||T1||/||T2|| : 5.0283
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 | | 0.685583 |
| 3 2 | 2 1 | 10 | | -0.685582 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009761 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009761 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.009657 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.009657 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.012799 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | -0.010238 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.033528 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.016837 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.017788 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | 0.031250 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.014939 |
| 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | -0.009718 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.033528 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009718 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.010249 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.019174 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.031250 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.019174 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.033528 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.031250 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009718 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.019174 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.012799 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.016837 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | 0.010238 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.017788 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.033528 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | 0.031250 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.014939 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.010249 |
| 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | -0.009718 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.019174 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.010884 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | -0.016086 |
| 4 1 2 2 | 4 5 1 1 | 24 25 | 1104 | 0.010884 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | -0.016086 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | 1236 | 0.010884 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | -0.016086 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | 1374 | -0.012621 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | 0.011649 |
| 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | -0.012621 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.011649 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.010884 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | 0.016086 |
| 1 1 3 2 | 3 8 1 1 | 27 28 | 1242 | -0.012621 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | 0.011649 |
| 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | 0.012621 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.011649 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.011892 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.010580 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.018178 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.022370 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.013559 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.011892 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | -0.011624 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.022961 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | 0.008784 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.022370 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.024036 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.010580 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.023557 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.017974 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.018278 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.010904 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | 0.007921 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.018278 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.010580 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.022370 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.024036 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.011892 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.009741 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.013553 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | 2607 | 0.007856 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.024036 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | -0.010840 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.010237 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | 2638 | -0.007946 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.018278 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.009366 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.010212 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.012932 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.018278 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | 0.008527 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.011998 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.010580 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.018178 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.009741 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.022370 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.013559 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | 0.010840 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.011892 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.017974 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.018278 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.010237 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.009366 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.010212 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | 0.011624 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.012932 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.010904 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | -0.007921 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | -0.008784 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.013553 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | 3227 | -0.007856 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.024036 |
| 2 2 3 2 | 1 2 1 1 | 19 44 | 3248 | 0.007946 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.018278 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.023557 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.022961 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.018278 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.018278 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | -0.008527 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.011998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196158
Printed all double excitations greater than 0.007802
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= 0.614426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611971 16.652579
2 0.614482 16.720917
Converged root to diff. -0.000056 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -458.938838827328311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7053 %
Double Excitation Contribution : 4.2947 %
||T1||/||T2|| : 4.7207
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 | | 0.687264 |
| 3 2 | 1 1 | 9 | | 0.687264 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.060829 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.052298 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.052298 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.060829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195658
Printed all double excitations greater than 0.041447
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9408 %
Double Excitation Contribution : 4.0592 %
||T1||/||T2|| : 4.8616
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 | | -0.683782 |
| 3 2 | 1 1 | 9 | | 0.683782 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.049363 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049363 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.049363 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.049363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.195899
Printed all double excitations greater than 0.040295
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.611971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611973 16.652636
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 -458.941348117126267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7053 %
Double Excitation Contribution : 4.2947 %
||T1||/||T2|| : 4.7207
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 | | 0.687264 |
| 3 2 | 1 1 | 9 | | 0.687264 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.060829 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.052298 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.052298 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.060829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195658
Printed all double excitations greater than 0.041447
*******************************************************************************
--------------------------
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= 0.645748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5945601990 16.1788060107
2 0.6159474174 16.7607818275
3 0.6455437616 17.5661393221
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.958761047104986
@@ 4 2 -458.937373828713589
@@ 4 3 -458.907777484464873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0170 %
Double Excitation Contribution (+/-): 0.1665 % / 0.8165 %
||T1||/||T2|| : 10.0364
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 | | 0.688759 |
| 3 2 | 1 1 | 9 | | 0.688759 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.022961 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.022961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7423 %
Double Excitation Contribution (+/-): 0.1875 % / 1.0702 %
||T1||/||T2|| : 8.8606
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 | | -0.695989 |
| 3 2 | 1 1 | 9 | | 0.695989 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.029029 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.029029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198738
Printed all double excitations greater than 0.022429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2237 %
Double Excitation Contribution (+/-): 0.1180 % / 0.6583 %
||T1||/||T2|| : 11.3059
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 | | 0.687691 |
| 3 2 | 2 1 | 10 | | 0.687691 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.005039 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | 0.005039 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005519 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005519 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.006787 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | -0.007128 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | (-) 517 | -0.004043 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | -0.005048 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | 0.005218 |
| 1 2 3 1 | 3 2 1 1 | 27 2 | (-) 72 | -0.003565 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | -0.004269 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.016675 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | -0.004803 |
| 1 2 3 1 | 3 2 1 2 | 27 12 | (-) 522 | -0.003753 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | (-) 526 | 0.003558 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | 0.004662 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | -0.014385 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | -0.008893 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | -0.004269 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.016675 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | 0.004662 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | 0.014385 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | 0.004803 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | 0.008893 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.006787 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | (-) 1137 | 0.004043 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | 0.005048 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | -0.007128 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | 0.005218 |
| 3 1 1 2 | 2 11 1 1 | 2 31 | (-) 1352 | 0.003565 |
| 3 1 1 2 | 2 11 2 1 | 12 31 | (-) 1362 | 0.003753 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | (-) 1542 | 0.003558 |
| 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | 0.004823 |
| 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | -0.006263 |
| 4 1 2 2 | 4 6 1 1 | 24 26 | (-) 1149 | -0.003642 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | 0.008547 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | -0.005476 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | -0.006263 |
| 4 1 2 2 | 2 8 1 1 | 22 28 | (+) 1237 | -0.004993 |
| 4 1 2 2 | 2 8 1 1 | 22 28 | (-) 1237 | -0.003642 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | 0.007357 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | 0.008547 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | (+) 1374 | -0.004061 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | (-) 1374 | 0.006453 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | (+) 1419 | 0.004589 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | -0.005785 |
| 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | 0.004106 |
| 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | -0.003907 |
| 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | 0.004062 |
| 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | 0.003841 |
| 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | -0.005290 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003595 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003595 |
| 1 1 3 2 | 3 8 1 1 | 27 28 | (-) 1242 | 0.006453 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | -0.005785 |
| 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | -0.004062 |
| 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | 0.003841 |
| 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | 0.004823 |
| 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | 0.003833 |
| 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | -0.005290 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.005647 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | -0.004660 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | -0.006104 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | -0.011641 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.006835 |
| 4 1 1 1 | 4 21 2 1 | 8 21 | (-) 2593 | -0.003895 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | -0.006136 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | -0.005846 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.008821 |
| 3 1 2 1 | 7 19 1 1 | 15 19 | (-) 2544 | -0.003974 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.005481 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | 0.004103 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | -0.007996 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | 0.013244 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | -0.005741 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.005811 |
| 3 1 2 1 | 4 7 1 2 | 12 28 | (-) 2793 | -0.003611 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.005580 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | 0.004049 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.005481 |
| 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | -0.007996 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.004653 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.006415 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | 0.005720 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (-) 2607 | 0.004286 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.004861 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | 0.012437 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | (-) 2609 | -0.003878 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | -0.005479 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.005842 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (-) 2638 | -0.003965 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.009232 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.003533 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.004651 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | -0.003619 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | 0.005189 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.006236 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | 0.004513 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004414 |
| 2 1 3 1 | 1 20 1 2 | 19 41 | (-) 3164 | -0.003974 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.005647 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | -0.004660 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.004653 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | 0.006104 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | 0.011641 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.006835 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | -0.005479 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | 0.006136 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | -0.005741 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.005811 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.003533 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.004651 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | -0.003619 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | 0.005189 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | -0.005846 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.006236 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.005580 |
| 3 2 2 2 | 4 1 1 1 | 12 43 | (-) 3213 | 0.003895 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | -0.004103 |
| 3 2 2 2 | 8 8 1 1 | 16 50 | (-) 3413 | -0.003611 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | 0.004049 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.006415 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | 0.005720 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (-) 3227 | 0.004286 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | -0.004861 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.012437 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | (-) 3229 | -0.003878 |
| 2 2 3 2 | 1 2 1 1 | 19 44 | (-) 3248 | -0.003965 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.009232 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | 0.013244 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.005842 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.008821 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | 0.004513 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199222
Printed all double excitations greater than 0.003524
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= 0.645544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.594560 16.178807
2 0.615947 16.760782
3 0.645544 17.566141
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 -458.907777411687789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0170 %
Double Excitation Contribution (+/-): 0.1665 % / 0.8165 %
||T1||/||T2|| : 10.0364
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 | | 0.688759 |
| 3 2 | 1 1 | 9 | | 0.688759 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.022961 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.022961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7423 %
Double Excitation Contribution (+/-): 0.1875 % / 1.0702 %
||T1||/||T2|| : 8.8606
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 | | -0.695989 |
| 3 2 | 1 1 | 9 | | 0.695989 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.029029 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.029029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198738
Printed all double excitations greater than 0.022429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2237 %
Double Excitation Contribution (+/-): 0.1180 % / 0.6583 %
||T1||/||T2|| : 11.3059
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 | | 0.687691 |
| 3 2 | 2 1 | 10 | | 0.687691 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.005039 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | 0.005039 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005519 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005519 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.006787 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | -0.007128 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | (-) 517 | -0.004043 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | -0.005048 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | 0.005218 |
| 1 2 3 1 | 3 2 1 1 | 27 2 | (-) 72 | -0.003565 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | -0.004269 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.016675 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | -0.004803 |
| 1 2 3 1 | 3 2 1 2 | 27 12 | (-) 522 | -0.003753 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | (-) 526 | 0.003558 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | 0.004662 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | -0.014385 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | -0.008893 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | -0.004269 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.016675 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | 0.004662 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | 0.014385 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | 0.004803 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | 0.008893 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.006787 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | (-) 1137 | 0.004043 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | 0.005048 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | -0.007128 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | 0.005218 |
| 3 1 1 2 | 2 11 1 1 | 2 31 | (-) 1352 | 0.003565 |
| 3 1 1 2 | 2 11 2 1 | 12 31 | (-) 1362 | 0.003753 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | (-) 1542 | 0.003558 |
| 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | 0.004823 |
| 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | -0.006263 |
| 4 1 2 2 | 4 6 1 1 | 24 26 | (-) 1149 | -0.003642 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | 0.008547 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | -0.005476 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | -0.006263 |
| 4 1 2 2 | 2 8 1 1 | 22 28 | (+) 1237 | -0.004993 |
| 4 1 2 2 | 2 8 1 1 | 22 28 | (-) 1237 | -0.003642 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | 0.007357 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | 0.008547 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | (+) 1374 | -0.004061 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | (-) 1374 | 0.006453 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | (+) 1419 | 0.004589 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | -0.005785 |
| 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | 0.004106 |
| 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | -0.003907 |
| 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | 0.004062 |
| 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | 0.003841 |
| 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | -0.005290 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003595 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003595 |
| 1 1 3 2 | 3 8 1 1 | 27 28 | (-) 1242 | 0.006453 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | -0.005785 |
| 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | -0.004062 |
| 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | 0.003841 |
| 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | 0.004823 |
| 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | 0.003833 |
| 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | -0.005290 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.005647 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | -0.004660 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | -0.006104 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | -0.011641 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.006835 |
| 4 1 1 1 | 4 21 2 1 | 8 21 | (-) 2593 | -0.003895 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | -0.006136 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | -0.005846 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.008821 |
| 3 1 2 1 | 7 19 1 1 | 15 19 | (-) 2544 | -0.003974 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.005481 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | 0.004103 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | -0.007996 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | 0.013244 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | -0.005741 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.005811 |
| 3 1 2 1 | 4 7 1 2 | 12 28 | (-) 2793 | -0.003611 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.005580 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | 0.004049 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.005481 |
| 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | -0.007996 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.004653 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.006415 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | 0.005720 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (-) 2607 | 0.004286 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.004861 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | 0.012437 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | (-) 2609 | -0.003878 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | -0.005479 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.005842 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (-) 2638 | -0.003965 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.009232 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.003533 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.004651 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | -0.003619 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | 0.005189 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.006236 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | 0.004513 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004414 |
| 2 1 3 1 | 1 20 1 2 | 19 41 | (-) 3164 | -0.003974 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.005647 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | -0.004660 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.004653 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | 0.006104 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | 0.011641 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.006835 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | -0.005479 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | 0.006136 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | -0.005741 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.005811 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.003533 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.004651 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | -0.003619 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | 0.005189 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | -0.005846 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.006236 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.005580 |
| 3 2 2 2 | 4 1 1 1 | 12 43 | (-) 3213 | 0.003895 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | -0.004103 |
| 3 2 2 2 | 8 8 1 1 | 16 50 | (-) 3413 | -0.003611 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | 0.004049 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.006415 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | 0.005720 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (-) 3227 | 0.004286 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | -0.004861 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.012437 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | (-) 3229 | -0.003878 |
| 2 2 3 2 | 1 2 1 1 | 19 44 | (-) 3248 | -0.003965 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.009232 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | 0.013244 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.005842 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.008821 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | 0.004513 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199222
Printed all double excitations greater than 0.003524
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= 0.615947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.594563 16.178887
2 0.615979 16.761633
Converged root to diff. -0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -458.937342555078828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0170 %
Double Excitation Contribution (+/-): 0.1665 % / 0.8165 %
||T1||/||T2|| : 10.0364
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 | | 0.688759 |
| 3 2 | 1 1 | 9 | | 0.688759 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.022961 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.022961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7442 %
Double Excitation Contribution (+/-): 0.1872 % / 1.0685 %
||T1||/||T2|| : 8.8675
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 | | -0.695997 |
| 3 2 | 1 1 | 9 | | 0.695997 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.029007 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.029007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198740
Printed all double excitations greater than 0.022412
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.594563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.594605 16.180016
Converged root to diff. -0.000042 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -458.958716564236397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0191 %
Double Excitation Contribution (+/-): 0.1661 % / 0.8148 %
||T1||/||T2|| : 10.0473
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 | | 0.688769 |
| 3 2 | 1 1 | 9 | | 0.688769 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.022923 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.022923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199017
Printed all double excitations greater than 0.019808
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -459.3212239997
Total MP2 energy: -459.5260830245
Total CC2 energy: -459.5265512938
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5876720 | 15.99137 | 128979.093 | 96.03 |
| ^1A1 | 2 | 0.6187510 | 16.83707 | 135800.139 | 98.03 |
| ^1A1 | 3 | 0.6649999 | 18.09557 | 145950.600 | 97.26 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5612352 | 15.27199 | 123176.897 | 99.42 |
| ^3A1 | 2 | 0.5823420 | 15.84633 | 127809.302 | 99.05 |
| ^3A1 | 3 | 0.5990001 | 16.29962 | 131465.317 | 99.39 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3954304 | 10.76021 | 86786.944 | 97.30 |
| ^1B1 | 2 | 0.5051804 | 13.74666 | 110874.279 | 97.77 |
| ^1B1 | 3 | 0.6122894 | 16.66124 | 134381.979 | 97.38 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3843421 | 10.45848 | 84353.341 | 99.20 |
| ^3B1 | 2 | 0.4625305 | 12.58610 | 101513.721 | 99.47 |
| ^3B1 | 3 | 0.5932057 | 16.14195 | 130193.591 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3954304 | 10.76021 | 86786.944 | 97.30 |
| ^1B2 | 2 | 0.5051804 | 13.74666 | 110874.279 | 97.77 |
| ^1B2 | 3 | 0.6122894 | 16.66124 | 134381.979 | 97.38 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3843421 | 10.45848 | 84353.341 | 99.20 |
| ^3B2 | 2 | 0.4625305 | 12.58610 | 101513.721 | 99.47 |
| ^3B2 | 3 | 0.5932057 | 16.14195 | 130193.591 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6187508 | 16.83707 | 135800.113 | 97.61 |
| ^1A2 | 2 | 0.6213308 | 16.90727 | 136366.357 | 97.73 |
| ^1A2 | 3 | 0.6835557 | 18.60050 | 150023.141 | 97.96 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5990011 | 16.29965 | 131465.538 | 99.39 |
| ^3A2 | 2 | 0.6231576 | 16.95698 | 136767.275 | 99.29 |
| ^3A2 | 3 | 0.6497436 | 17.68042 | 142602.241 | 99.55 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.9388792987
2 ^1A1 -458.9078003276
3 ^1A1 -458.8615514243
1 ^3A1 -458.9653160524
2 ^3A1 -458.9442092617
3 ^3A1 -458.9275512285
1 ^1B1 -459.1311208780
2 ^1B1 -459.0213709010
3 ^1B1 -458.9142619410
1 ^3B1 -459.1422091906
2 ^3B1 -459.0640207445
3 ^3B1 -458.9333456391
1 ^1B2 -459.1311208780
2 ^1B2 -459.0213709010
3 ^1B2 -458.9142619410
1 ^3B2 -459.1422091906
2 ^3B2 -459.0640207445
3 ^3B2 -458.9333456391
1 ^1A2 -458.9078004466
2 ^1A2 -458.9052204497
3 ^1A2 -458.8429955615
1 ^3A2 -458.9275502249
2 ^3A2 -458.9033937328
3 ^3A2 -458.8768076688
Total SCF energy: -459.3212239997
Total RSTAR energy: -459.5265512938
Total CCSD energy: -459.5461397439
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5795661 | 15.77079 | 127200.045 | 94.02 |
| ^1A1 | 2 | 0.6138302 | 16.70317 | 134720.155 | 96.92 |
| ^1A1 | 3 | 0.6571688 | 17.88247 | 144231.879 | 95.34 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5583526 | 15.19355 | 122544.222 | 99.08 |
| ^3A1 | 2 | 0.5764481 | 15.68595 | 126515.737 | 98.74 |
| ^3A1 | 3 | 0.5959645 | 16.21702 | 130799.096 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3935363 | 10.70867 | 86371.228 | 96.45 |
| ^1B1 | 2 | 0.5009623 | 13.63188 | 109948.520 | 96.60 |
| ^1B1 | 3 | 0.6067774 | 16.51125 | 133172.238 | 95.99 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3826412 | 10.41220 | 83980.034 | 99.01 |
| ^3B1 | 2 | 0.4598351 | 12.51275 | 100922.147 | 99.25 |
| ^3B1 | 3 | 0.5890159 | 16.02794 | 129274.040 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3935363 | 10.70867 | 86371.228 | 96.45 |
| ^1B2 | 2 | 0.5009623 | 13.63188 | 109948.520 | 96.60 |
| ^1B2 | 3 | 0.6067774 | 16.51125 | 133172.238 | 95.99 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3826412 | 10.41220 | 83980.034 | 99.01 |
| ^3B2 | 2 | 0.4598351 | 12.51275 | 100922.147 | 99.25 |
| ^3B2 | 3 | 0.5890159 | 16.02794 | 129274.040 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6138302 | 16.70317 | 134720.153 | 96.26 |
| ^1A2 | 2 | 0.6161906 | 16.76740 | 135238.212 | 96.45 |
| ^1A2 | 3 | 0.6760458 | 18.39614 | 148374.908 | 96.50 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5959650 | 16.21703 | 130799.206 | 99.15 |
| ^3A2 | 2 | 0.6174624 | 16.80201 | 135517.339 | 98.92 |
| ^3A2 | 3 | 0.6457478 | 17.57169 | 141725.255 | 99.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.9665736891
2 ^1A1 -458.9323095472
3 ^1A1 -458.8889709450
1 ^3A1 -458.9877871805
2 ^3A1 -458.9696916257
3 ^3A1 -458.9501752065
1 ^1B1 -459.1526034693
2 ^1B1 -459.0451774214
3 ^1B1 -458.9393623755
1 ^3B1 -459.1634985489
2 ^3B1 -459.0863046035
3 ^3B1 -458.9571238709
1 ^1B2 -459.1526034693
2 ^1B2 -459.0451774214
3 ^1B2 -458.9393623755
1 ^3B2 -459.1634985489
2 ^3B2 -459.0863046035
3 ^3B2 -458.9571238709
1 ^1A2 -458.9323095582
2 ^1A2 -458.9299491059
3 ^1A2 -458.8700939152
1 ^3A2 -458.9501747054
2 ^3A2 -458.9286773090
3 ^3A2 -458.9003919622
Total SCF energy: -459.3212239997
Total RSTAR energy: -459.5461397439
Total CC3 energy: -459.5533212461
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5767461 | 15.69406 | 126581.133 | 92.66 |
| ^1A1 | 2 | 0.6119746 | 16.65268 | 134312.892 | 96.48 |
| ^1A1 | 3 | 0.6549437 | 17.82192 | 143743.516 | 94.56 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5571738 | 15.16147 | 122285.520 | 98.85 |
| ^3A1 | 2 | 0.5749369 | 15.64483 | 126184.054 | 98.51 |
| ^3A1 | 3 | 0.5946036 | 16.17999 | 130500.407 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3916407 | 10.65709 | 85955.195 | 95.88 |
| ^1B1 | 2 | 0.4994982 | 13.59204 | 109627.185 | 96.22 |
| ^1B1 | 3 | 0.6048274 | 16.45819 | 132744.271 | 95.40 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3811373 | 10.37127 | 83649.965 | 98.84 |
| ^3B1 | 2 | 0.4591781 | 12.49487 | 100777.946 | 99.16 |
| ^3B1 | 3 | 0.5875622 | 15.98838 | 128954.986 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3916407 | 10.65709 | 85955.195 | 95.88 |
| ^1B2 | 2 | 0.4994982 | 13.59204 | 109627.185 | 96.22 |
| ^1B2 | 3 | 0.6048274 | 16.45819 | 132744.271 | 95.40 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3811373 | 10.37127 | 83649.965 | 98.84 |
| ^3B2 | 2 | 0.4591781 | 12.49487 | 100777.946 | 99.16 |
| ^3B2 | 3 | 0.5875622 | 15.98838 | 128954.986 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6119731 | 16.65264 | 134312.576 | 95.71 |
| ^1A2 | 2 | 0.6144824 | 16.72092 | 134863.301 | 95.94 |
| ^1A2 | 3 | 0.6753501 | 18.37721 | 148222.207 | 96.20 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5946047 | 16.18002 | 130500.642 | 99.02 |
| ^3A2 | 2 | 0.6159787 | 16.76163 | 135191.695 | 98.74 |
| ^3A2 | 3 | 0.6455438 | 17.56614 | 141680.494 | 99.22 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.9765751599
2 ^1A1 -458.9413466755
3 ^1A1 -458.8983775886
1 ^3A1 -458.9961474156
2 ^3A1 -458.9783843877
3 ^3A1 -458.9587176359
1 ^1B1 -459.1616805584
2 ^1B1 -459.0538230334
3 ^1B1 -458.9484938380
1 ^3B1 -459.1721839591
2 ^3B1 -459.0941431335
3 ^3B1 -458.9657590904
1 ^1B2 -459.1616805584
2 ^1B2 -459.0538230334
3 ^1B2 -458.9484938380
1 ^3B2 -459.1721839591
2 ^3B2 -459.0941431335
3 ^3B2 -458.9657590904
1 ^1A2 -458.9413481171
2 ^1A2 -458.9388388273
3 ^1A2 -458.8779711711
1 ^3A2 -458.9587165642
2 ^3A2 -458.9373425551
3 ^3A2 -458.9077774117
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 801.626 220.923
Date and time (Linux) : Thu Jan 16 08:30:10 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 minutes 22 seconds
Total wall time used in DALTON: 3 minutes 41 seconds
Date and time (Linux) : Thu Jan 16 08:30:10 2020
Host name : nazare094.cluster
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