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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 08:38:33 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
5 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 2.600
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
17 : 0.00000000 0.00000000 0.07283455 Isotope 1
1 : 0.00000000 0.00000000 -2.52716545 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 81 54
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.5271654542
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0728345458
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 1.375861 0.000000
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.375861
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.854362 0.000000 1.000000 0.000000
IC 1.854362 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 272535.31 MHz ( 9.090799 cm-1)
@ Nuclear repulsion energy : 6.538461538462 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 26 12 12 4
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H pz 6
5 H pz 9
6 H dxx 10
7 H dyy 13
8 H dzz 15
9 Cl s 16
10 Cl s 17
11 Cl s 18
12 Cl s 19
13 Cl s 20
14 Cl pz 23
15 Cl pz 26
16 Cl pz 29
17 Cl pz 32
18 Cl dxx 33
19 Cl dyy 36
20 Cl dzz 38
21 Cl dxx 39
22 Cl dyy 42
23 Cl dzz 44
24 Cl fxxz 47
25 Cl fyyz 52
26 Cl fzzz 54
Symmetry B1 ( 2)
27 H px 4
28 H px 7
29 H dxz 12
30 Cl px 21
31 Cl px 24
32 Cl px 27
33 Cl px 30
34 Cl dxz 35
35 Cl dxz 41
36 Cl fxxx 45
37 Cl fxyy 48
38 Cl fxzz 50
Symmetry B2 ( 3)
39 H py 5
40 H py 8
41 H dyz 14
42 Cl py 22
43 Cl py 25
44 Cl py 28
45 Cl py 31
46 Cl dyz 37
47 Cl dyz 43
48 Cl fxxy 46
49 Cl fyyy 51
50 Cl fyzz 53
Symmetry A2 ( 4)
51 H dxy 11
52 Cl dxy 34
53 Cl dxy 40
54 Cl fxyz 49
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -1.28897818 -3.27625552 -10.92841208
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 254779 ( 23.1% )
HERMIT - Megabytes written: 2.920
Time used in TWOINT is 0.26 seconds
Total CPU time used in HERMIT: 0.30 seconds
Total wall time used in HERMIT: 0.11 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.884312 -10.686432 -8.072675 -2.466972 -0.691581
-0.291352 -0.222224 -0.140852 -0.019748
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 08:38:33 2020
Host name : nazare094.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 54 | 26 12 12 4
@ Number of basis functions 54 | 26 12 12 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -460.021225436 1.29D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003737
@ MULPOP H 0.13; Cl -0.13;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.094848527 2.58D-01 -7.36D-02 5 2 2 0
Virial theorem: -V/T = 1.999647
@ MULPOP H 0.14; Cl -0.14;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.100034258 7.23D-02 -5.19D-03 5 2 2 0
Virial theorem: -V/T = 2.000644
@ MULPOP H 0.14; Cl -0.14;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.100614881 2.03D-02 -5.81D-04 5 2 2 0
Virial theorem: -V/T = 2.000358
@ MULPOP H 0.16; Cl -0.16;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.100696435 4.48D-03 -8.16D-05 5 2 2 0
Virial theorem: -V/T = 2.000390
@ MULPOP H 0.17; Cl -0.17;
-----------------------------------------------------------------------------
@ 6 -460.100700182 1.18D-03 -3.75D-06 5 2 2 0
Virial theorem: -V/T = 2.000391
@ MULPOP H 0.17; Cl -0.17;
-----------------------------------------------------------------------------
@ 7 -460.100700364 2.16D-04 -1.82D-07 5 2 2 0
Virial theorem: -V/T = 2.000394
@ MULPOP H 0.17; Cl -0.17;
-----------------------------------------------------------------------------
@ 8 -460.100700372 4.17D-05 -8.23D-09 5 2 2 0
Virial theorem: -V/T = 2.000394
@ MULPOP H 0.17; Cl -0.17;
-----------------------------------------------------------------------------
@ 9 -460.100700372 3.76D-06 -2.42D-10 5 2 2 0
Virial theorem: -V/T = 2.000394
@ MULPOP H 0.17; Cl -0.17;
-----------------------------------------------------------------------------
@ 10 -460.100700372 5.94D-07 -1.08D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.100700372400 5.94D-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 -104.85465088 -10.57615054 -8.04303295 -1.09902630 -0.60244405
0.10125088 0.30860447 0.37630123 0.53346305 0.66020472
0.87585176 1.42030626 1.46942428 1.75744522 1.99952776
2.23666669 2.27083278 2.35000481 3.06499522 3.51948025
4.15335023 4.58477750 4.80739195 4.91645829 6.15771418
2 B1 -8.04117093 -0.47326727 0.43377132 0.56464918 1.04022518
1.73218041 2.20984553 2.40990335 2.53044277 3.90543900
4.21765515 4.39232030
3 B2 -8.04117093 -0.47326727 0.43377132 0.56464918 1.04022518
1.73218041 2.20984553 2.40990335 2.53044277 3.90543900
4.21765515 4.39232030
4 A2 0.66020472 2.23666669 2.35000481 3.51948025
E(LUMO) : 0.10125088 au (symmetry 1)
- E(HOMO) : -0.47326727 au (symmetry 3)
------------------------------------------
gap : 0.57451814 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.117 0.029
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.100700372400
@ Nuclear repulsion: 6.538461538462
@ Electronic energy: -466.639161910862
@ Final gradient norm: 0.000000593774
Date and time (Linux) : Thu Jan 16 08:38:33 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s -0.0000 -0.0010 -0.0015 0.3004 0.6145 -0.4840 0.0251
2 H :s -0.0000 0.0004 0.0017 -0.0661 -0.0253 0.2293 -1.6232
3 H :s -0.0000 -0.0001 0.0005 -0.0989 -0.1419 -1.5216 1.0962
4 H :pz -0.0000 -0.0001 -0.0001 0.0094 0.0108 0.0160 -0.0107
5 H :pz -0.0000 0.0000 0.0007 0.0169 0.0311 -0.0351 0.0638
6 H :dxx 0.0000 -0.0000 -0.0000 0.0005 -0.0017 -0.0128 0.0686
7 H :dyy 0.0000 -0.0000 -0.0000 0.0005 -0.0017 -0.0128 0.0686
8 H :dzz -0.0000 0.0000 0.0002 0.0030 0.0021 -0.0197 0.0674
9 Cl :s 1.0000 0.0007 0.0001 -0.0014 0.0009 -0.0141 -0.0025
10 Cl :s -0.0001 -0.9948 0.0039 -0.0153 -0.0009 -0.0831 0.0013
11 Cl :s -0.0004 0.0112 -0.0030 0.9103 -0.2598 0.1011 0.0447
12 Cl :s 0.0000 -0.0048 -0.0008 0.0043 0.0065 -0.1303 -0.1998
13 Cl :s 0.0002 0.0026 0.0008 -0.0128 -0.1516 1.4917 0.7184
14 Cl :pz -0.0000 0.0044 1.0066 0.0097 0.0275 0.1521 0.1756
15 Cl :pz 0.0001 0.0023 0.0250 -0.0486 -0.6883 0.0757 0.4284
16 Cl :pz 0.0000 -0.0002 -0.0088 -0.0061 -0.0243 -0.2219 -0.2592
17 Cl :pz -0.0000 -0.0013 -0.0112 0.0104 0.0478 -0.9495 -0.7427
20 Cl :dzz 0.0001 -0.0016 0.0001 0.0098 0.0235 -0.0352 -0.0897
21 Cl :dxx 0.0000 -0.0021 0.0002 0.0017 -0.0003 -0.1114 -0.0939
22 Cl :dyy 0.0000 -0.0021 0.0002 0.0017 -0.0003 -0.1114 -0.0939
23 Cl :dzz 0.0000 -0.0018 -0.0002 0.0079 0.0306 -0.1162 -0.2579
24 Cl :fxxz -0.0000 -0.0002 -0.0020 0.0009 0.0013 -0.0249 -0.0340
25 Cl :fyyz -0.0000 -0.0002 -0.0020 0.0009 0.0013 -0.0249 -0.0340
26 Cl :fzzz -0.0000 -0.0002 -0.0017 -0.0024 -0.0059 -0.0294 -0.0234
Orbital 8 9 10 11 12 13 14
1 H :s 0.0745 -0.4247 0.0000 -0.5363 -1.8220 0.2210 -4.7178
2 H :s -0.2543 0.0357 -0.0000 1.5907 -0.7702 -0.4822 5.5072
3 H :s 0.6045 2.3880 -0.0000 -0.0945 -0.6460 0.6973 1.7640
4 H :pz 0.0056 -0.0200 -0.0000 0.0302 0.1044 -0.0168 -0.1265
5 H :pz -0.1054 0.3623 -0.0000 -0.5498 -2.5098 0.1182 0.8327
6 H :dxx 0.0061 -0.0033 -0.0049 -0.0645 -0.0746 0.0162 -0.3152
7 H :dyy 0.0061 -0.0033 0.0049 -0.0645 -0.0746 0.0162 -0.3152
8 H :dzz 0.0105 0.0396 -0.0000 -0.0484 -0.1829 0.0008 -0.3206
9 Cl :s 0.0212 0.0532 0.0000 0.0101 -0.0228 -0.2039 -0.0263
10 Cl :s 0.0559 0.3093 0.0000 0.0355 -0.1672 -1.7452 -0.2151
11 Cl :s 0.3500 0.8162 0.0000 0.0309 -0.3262 -4.8061 -0.5560
12 Cl :s 1.3385 1.0830 -0.0000 0.4398 0.0377 2.6891 0.3511
13 Cl :s -5.8906 -6.4798 -0.0000 -1.8562 2.3686 -5.6256 -1.6132
14 Cl :pz 0.5094 -1.0115 0.0000 -0.6082 -0.8654 0.3937 -2.1683
15 Cl :pz 2.1136 -4.0895 0.0000 -2.1098 -3.4561 1.1891 -6.7926
16 Cl :pz -0.7165 1.4095 -0.0000 0.8598 1.0525 -0.6214 3.4832
17 Cl :pz -1.3096 3.7537 -0.0000 1.5683 0.0363 -0.1584 3.6884
18 Cl :dxx 0.2129 0.1476 -0.0817 0.1246 0.0141 0.5029 0.1059
19 Cl :dyy 0.2129 0.1476 0.0817 0.1246 0.0141 0.5029 0.1059
20 Cl :dzz 0.2147 0.1632 -0.0000 -0.0432 0.0046 0.4555 -0.0612
21 Cl :dxx 0.9716 0.8767 -0.4464 0.5696 -0.2903 1.9543 0.2674
22 Cl :dyy 0.9716 0.8767 0.4464 0.5696 -0.2903 1.9543 0.2674
23 Cl :dzz 1.0394 0.7127 -0.0000 -0.1000 1.1680 1.9565 0.1152
24 Cl :fxxz -0.0803 0.1449 0.0035 0.1004 0.0524 -0.0830 0.3629
25 Cl :fyyz -0.0803 0.1449 -0.0035 0.1004 0.0524 -0.0830 0.3629
26 Cl :fzzz -0.0837 0.1742 -0.0000 0.0784 -0.0002 -0.0845 0.5042
Orbital 15
1 H :s -4.7163
2 H :s 7.9724
3 H :s 0.9668
4 H :pz -0.0478
5 H :pz 2.3063
6 H :dxx -0.3183
7 H :dyy -0.3183
8 H :dzz -0.3179
11 Cl :s 0.1308
12 Cl :s -0.7310
13 Cl :s 1.2601
14 Cl :pz 4.8422
15 Cl :pz 15.9631
16 Cl :pz -7.1088
17 Cl :pz -6.0050
18 Cl :dxx -0.0449
19 Cl :dyy -0.0449
20 Cl :dzz -0.1686
21 Cl :dxx -0.4061
22 Cl :dyy -0.4061
23 Cl :dzz -1.5520
24 Cl :fxxz -0.7121
25 Cl :fyyz -0.7121
26 Cl :fzzz -0.7321
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px -0.0000 -0.0045 -0.0032 0.0376 -0.0960 0.0107 0.0819
2 H :px -0.0000 -0.0232 -0.0138 -0.4930 1.1978 -0.0957 0.0839
3 H :dxz 0.0000 -0.0032 -0.0024 0.0033 0.0033 -0.0148 0.1561
4 Cl :px -1.0057 0.0101 1.2927 -0.0281 0.0082 3.8825 -0.0443
5 Cl :px -0.0178 -0.9385 5.0807 -0.0596 -0.0347 12.2641 -0.1792
6 Cl :px 0.0084 -0.0144 -1.8116 0.0401 -0.0131 -5.9943 0.0634
7 Cl :px 0.0085 -0.0421 -3.3969 0.2339 -0.3837 -5.3939 0.0515
8 Cl :dxz 0.0005 0.0043 -0.0009 0.1482 0.1237 0.0036 -1.0817
9 Cl :dxz -0.0002 0.0105 0.0171 0.6164 0.8122 -0.0481 0.8650
10 Cl :fxxx 0.0014 -0.0008 -0.2025 0.0033 -0.0047 -0.7099 -0.0559
11 Cl :fxyy 0.0014 -0.0008 -0.2025 0.0033 -0.0047 -0.7099 -0.0559
12 Cl :fxzz 0.0012 -0.0054 -0.1995 0.0055 0.0079 -0.7215 0.2576
Orbital 8 9 10 11 12
1 H :px 0.0000 0.1241 1.2567 0.2890 0.0554
2 H :px 0.0000 -0.5383 -0.7044 -0.6951 -0.2601
3 H :dxz 0.0000 0.1591 0.1521 -1.0403 -0.5424
4 Cl :px 0.0000 0.0561 -0.3928 1.6649 -2.4889
5 Cl :px 0.0000 0.1334 -1.4619 6.6210 -10.4497
6 Cl :px -0.0000 -0.0992 0.5586 -2.2026 3.0854
7 Cl :px -0.0000 0.1066 0.7470 -2.5600 4.2587
8 Cl :dxz -0.0000 0.6435 0.0427 0.0141 -0.0068
9 Cl :dxz 0.0000 -0.6443 -0.0531 -0.5330 -0.2397
10 Cl :fxxx -0.2041 -0.1394 0.1412 -0.6016 0.8891
11 Cl :fxyy 0.6124 -0.1394 0.1412 -0.6016 0.8891
12 Cl :fxzz -0.0000 0.5306 -0.0447 -0.1233 1.1221
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py -0.0000 -0.0045 -0.0032 0.0376 -0.0960 0.0107 0.0819
2 H :py -0.0000 -0.0232 -0.0138 -0.4930 1.1978 -0.0957 0.0839
3 H :dyz 0.0000 -0.0032 -0.0024 0.0033 0.0033 -0.0148 0.1561
4 Cl :py -1.0057 0.0101 1.2927 -0.0281 0.0082 3.8825 -0.0443
5 Cl :py -0.0178 -0.9385 5.0807 -0.0596 -0.0347 12.2641 -0.1792
6 Cl :py 0.0084 -0.0144 -1.8116 0.0401 -0.0131 -5.9943 0.0634
7 Cl :py 0.0085 -0.0421 -3.3969 0.2339 -0.3837 -5.3939 0.0515
8 Cl :dyz 0.0005 0.0043 -0.0009 0.1482 0.1237 0.0036 -1.0817
9 Cl :dyz -0.0002 0.0105 0.0171 0.6164 0.8122 -0.0481 0.8650
10 Cl :fxxy 0.0014 -0.0008 -0.2025 0.0033 -0.0047 -0.7099 -0.0559
11 Cl :fyyy 0.0014 -0.0008 -0.2025 0.0033 -0.0047 -0.7099 -0.0559
12 Cl :fyzz 0.0012 -0.0054 -0.1995 0.0055 0.0079 -0.7215 0.2576
Orbital 8 9 10 11 12
1 H :py 0.0000 0.1241 1.2567 0.2890 0.0554
2 H :py 0.0000 -0.5383 -0.7044 -0.6951 -0.2601
3 H :dyz 0.0000 0.1591 0.1521 -1.0403 -0.5424
4 Cl :py 0.0000 0.0561 -0.3928 1.6649 -2.4889
5 Cl :py 0.0000 0.1334 -1.4619 6.6210 -10.4497
6 Cl :py -0.0000 -0.0992 0.5586 -2.2026 3.0854
7 Cl :py -0.0000 0.1066 0.7470 -2.5600 4.2587
8 Cl :dyz -0.0000 0.6435 0.0427 0.0141 -0.0068
9 Cl :dyz 0.0000 -0.6443 -0.0531 -0.5330 -0.2397
10 Cl :fxxy 0.6124 -0.1394 0.1412 -0.6016 0.8891
11 Cl :fyyy -0.2041 -0.1394 0.1412 -0.6016 0.8891
12 Cl :fyzz -0.0000 0.5306 -0.0447 -0.1233 1.1221
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy 0.0097 0.0382 -0.1849 0.9984
2 Cl :dxy 0.1634 -1.2325 -0.0653 0.0858
3 Cl :dxy 0.8927 0.8621 0.0739 -0.1651
4 Cl :fxyz -0.0070 -0.0351 0.9563 0.3229
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 08:38:33 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8547
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5762
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0430
Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0412
Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0412
In total frozen-core per symmetry-class: 3 1 1 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster MP2 energy : -460.3058038619050762
Iter. 1: Coupled cluster CC2 energy : -460.3057809418360193
Iter. 2: Coupled cluster CC2 energy : -460.3064202899138877
Iter. 3: Coupled cluster CC2 energy : -460.3064866040608649
Iter. 4: Coupled cluster CC2 energy : -460.3064821552989656
Iter. 5: Coupled cluster CC2 energy : -460.3064816416207350
Iter. 6: Coupled cluster CC2 energy : -460.3064818100681919
Iter. 7: Coupled cluster CC2 energy : -460.3064817867713145
Iter. 8: Coupled cluster CC2 energy : -460.3064817836208249
CC2 energy converged to within 0.10D-07 is -460.306481783621
Final 2-norm of the CC vector function: 7.92789639D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1007003724
Total MP2 energy: -460.3058038619
Total CC2 energy: -460.3064817836
+--------------------------------------------+
! 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 0.4436831461 12.0732325551
2 0.6064396044 16.5020610747
3 0.6219339772 16.9236844076
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.862798637553226
@@ 1 2 -459.700042179250318
@@ 1 3 -459.684547806393937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0767 %
Double Excitation Contribution : 2.9233 %
||T1||/||T2|| : 5.7627
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 | | 0.954866 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | -0.040064 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.049548 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.045595 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.040687 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.040687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.197055
Printed all double excitations greater than 0.034195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7432 %
Double Excitation Contribution : 2.2568 %
||T1||/||T2|| : 6.5811
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 | | -0.691583 |
| 3 3 | 1 1 | 53 | | 0.691583 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.041468 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.041468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.197730
Printed all double excitations greater than 0.030045
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0211 %
Double Excitation Contribution : 2.9789 %
||T1||/||T2|| : 5.7069
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 | | -0.854723 |
| 1 1 | 3 2 | 24 | | 0.207935 |
| 2 2 | 2 1 | 44 | | -0.289331 |
| 3 3 | 2 1 | 54 | | -0.289331 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.047586 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.036637 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | -0.038427 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | -0.038427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196999
Printed all double excitations greater than 0.034519
--------------------------
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 0.3319858636 9.0337948879
2 0.5557194194 15.1218946337
3 0.5671381844 15.4326150349
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.974495919975084
@@ 1 2 -459.750762364240131
@@ 1 3 -459.739343599255562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4245 %
Double Excitation Contribution (+/-): 0.1573 % / 0.4182 %
||T1||/||T2|| : 13.1436
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 | | 0.915093 |
| 1 1 | 2 2 | 23 | | 0.319901 |
| 1 1 | 4 2 | 25 | | 0.204596 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.015272 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.019351 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.017299 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.017299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199424
Printed all double excitations greater than 0.015173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4680 %
Double Excitation Contribution (+/-): 0.1984 % / 0.3335 %
||T1||/||T2|| : 13.6743
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 | | 0.669861 |
| 3 3 | 1 1 | 53 | | 0.669861 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.023800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3099 %
Double Excitation Contribution (+/-): 0.2000 % / 0.4901 %
||T1||/||T2|| : 11.9961
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 | | 0.293343 |
| 1 1 | 2 2 | 23 | | -0.811687 |
| 2 2 | 2 1 | 44 | | 0.288114 |
| 3 3 | 2 1 | 54 | | 0.288114 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.017007 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.017388 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.017388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.199309
Printed all double excitations greater than 0.016615
*******************************************************************************
--------------------------
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 0.2714444858 7.3863801947
2 0.4773504486 12.9893664590
3 0.5582452880 15.1906270163
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.035037297822214
@@ 2 2 -459.829131335045759
@@ 2 3 -459.748236495577999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5648 %
Double Excitation Contribution : 3.4352 %
||T1||/||T2|| : 5.3019
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 | | 0.949588 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.074218 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.038749 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.047777 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.039639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.196535
Printed all double excitations greater than 0.037069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5679 %
Double Excitation Contribution : 3.4321 %
||T1||/||T2|| : 5.3044
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 | | 0.937048 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.060160 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.045361 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.065233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.196538
Printed all double excitations greater than 0.037052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0488 %
Double Excitation Contribution : 2.9512 %
||T1||/||T2|| : 5.7345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 23 | | 0.962853 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.067713 |
| 2 1 1 1 | 6 13 1 2 | 6 34 | 1491 | -0.035860 |
| 1 1 2 1 | 18 10 1 2 | 38 31 | 1388 | -0.034530 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.048115 |
| 1 3 2 3 | 5 5 1 1 | 25 57 | 2545 | 0.035860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197027
Printed all double excitations greater than 0.034358
*******************************************************************************
--------------------------
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 0.2480901409 6.7508761431
2 0.4550454986 12.3824178950
3 0.5418249848 14.7438078359
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.058391642708614
@@ 2 2 -459.851436285035106
@@ 2 3 -459.764656798823808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0917 %
Double Excitation Contribution (+/-): 0.2092 % / 0.6990 %
||T1||/||T2|| : 10.4452
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 | | 0.945238 |
| 1 2 | 2 1 | 22 | | 0.250371 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.031456 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.025723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199090
Printed all double excitations greater than 0.019060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0044 %
Double Excitation Contribution (+/-): 0.2862 % / 0.7094 %
||T1||/||T2|| : 9.9720
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 | | -0.232102 |
| 1 2 | 2 1 | 22 | | 0.918889 |
| 1 2 | 3 1 | 23 | | -0.258705 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.028551 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.027500 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.021775 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.022335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199002
Printed all double excitations greater than 0.019956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1212 %
Double Excitation Contribution (+/-): 0.2385 % / 0.6403 %
||T1||/||T2|| : 10.6205
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 | | 0.244504 |
| 1 2 | 3 1 | 23 | | 0.955046 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.025371 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.023578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018748
*******************************************************************************
--------------------------
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 0.2714444858 7.3863801947
2 0.4773504486 12.9893664590
3 0.5582452880 15.1906270163
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.035037297822214
@@ 3 2 -459.829131335045759
@@ 3 3 -459.748236495577999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5648 %
Double Excitation Contribution : 3.4352 %
||T1||/||T2|| : 5.3019
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 | | 0.949588 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.038749 |
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.039639 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.047777 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.074218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.196535
Printed all double excitations greater than 0.037069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5679 %
Double Excitation Contribution : 3.4321 %
||T1||/||T2|| : 5.3044
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 | | 0.937048 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.045361 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.060160 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.065233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.196538
Printed all double excitations greater than 0.037052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0488 %
Double Excitation Contribution : 2.9512 %
||T1||/||T2|| : 5.7345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | 0.962853 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 16 2 2 | 16 37 | 1636 | -0.034530 |
| 1 1 3 1 | 4 7 1 2 | 28 28 | 1243 | 0.035860 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.048115 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.067713 |
| 1 1 3 1 | 5 18 1 2 | 29 39 | 1739 | 0.035860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197027
Printed all double excitations greater than 0.034358
*******************************************************************************
--------------------------
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 0.2480901409 6.7508761431
2 0.4550454986 12.3824178950
3 0.5418249848 14.7438078359
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.058391642708614
@@ 3 2 -459.851436285035106
@@ 3 3 -459.764656798823808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0917 %
Double Excitation Contribution (+/-): 0.2092 % / 0.6990 %
||T1||/||T2|| : 10.4452
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 | | 0.945238 |
| 1 3 | 2 1 | 26 | | 0.250371 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.025723 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.031456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199090
Printed all double excitations greater than 0.019060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0044 %
Double Excitation Contribution (+/-): 0.2862 % / 0.7094 %
||T1||/||T2|| : 9.9720
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 | | -0.232102 |
| 1 3 | 2 1 | 26 | | 0.918889 |
| 1 3 | 3 1 | 27 | | -0.258705 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.021775 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.028551 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.027500 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.022335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199002
Printed all double excitations greater than 0.019956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1212 %
Double Excitation Contribution (+/-): 0.2385 % / 0.6403 %
||T1||/||T2|| : 10.6205
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 | | 0.244504 |
| 1 3 | 3 1 | 27 | | 0.955046 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.023578 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.025371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018748
*******************************************************************************
--------------------------
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 0.6064398381 16.5020674361
2 0.6085339140 16.5590501397
3 0.6484003686 17.6438715514
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.700041945471298
@@ 4 2 -459.697947869580389
@@ 4 3 -459.658081415039248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3377 %
Double Excitation Contribution : 2.6623 %
||T1||/||T2|| : 6.0466
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 | | 0.690155 |
| 3 2 | 1 1 | 9 | | 0.690136 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044510 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.038249 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.038249 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.197320
Printed all double excitations greater than 0.032633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4633 %
Double Excitation Contribution : 2.5367 %
||T1||/||T2|| : 6.1985
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 | | -0.685169 |
| 3 2 | 1 1 | 9 | | 0.685169 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.035850 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.035850 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.035850 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.035850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.197447
Printed all double excitations greater than 0.031854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5436 %
Double Excitation Contribution : 2.4564 %
||T1||/||T2|| : 6.3016
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 | | 0.684186 |
| 3 2 | 2 1 | 10 | | -0.684204 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009143 |
| 3 2 1 1 | 2 1 2 1 | 12 1 | 12 | 0.007068 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009143 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.011215 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | 496 | -0.007068 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.011213 |
| 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | -0.009021 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.013939 |
| 4 2 2 1 | 1 3 1 2 | 21 13 | 561 | 0.007824 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.031222 |
| 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | -0.012606 |
| 1 2 3 1 | 7 2 1 1 | 31 2 | 76 | 0.006482 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.031222 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.006482 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.007866 |
| 1 2 3 1 | 9 2 1 2 | 33 12 | 528 | 0.014287 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | 0.007866 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | 0.014287 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.031220 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | -0.007866 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.006482 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | -0.014287 |
| 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | 0.009021 |
| 3 1 1 2 | 3 5 2 1 | 13 25 | 1093 | -0.007824 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.013938 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.031220 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | -0.007866 |
| 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | 0.012605 |
| 3 1 1 2 | 2 15 1 1 | 2 35 | 1532 | 0.006482 |
| 3 1 1 2 | 2 17 2 1 | 12 37 | 1632 | 0.014287 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.017089 |
| 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.007614 |
| 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | 0.008525 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | 0.017088 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.007614 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | 0.008525 |
| 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | 0.007360 |
| 1 1 3 2 | 5 1 1 1 | 29 21 | 929 | 0.007894 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | 944 | 0.006706 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | 1032 | -0.006706 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | 0.017088 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.017087 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.007614 |
| 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.007614 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | 0.008525 |
| 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | -0.008525 |
| 1 1 3 2 | 3 9 1 1 | 27 29 | 1287 | 0.007359 |
| 1 1 3 2 | 5 9 1 1 | 29 29 | 1289 | 0.007894 |
| 1 1 3 2 | 9 9 1 1 | 33 29 | 1293 | 0.006706 |
| 1 1 3 2 | 1 11 1 1 | 25 31 | 1375 | 0.007359 |
| 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | -0.007359 |
| 1 1 3 2 | 1 13 1 1 | 25 33 | 1465 | 0.007894 |
| 1 1 3 2 | 18 13 1 1 | 42 33 | 1482 | -0.007894 |
| 1 1 3 2 | 1 17 1 1 | 25 37 | 1645 | -0.006706 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | 0.008152 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.008468 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.007060 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.017241 |
| 4 1 1 1 | 4 21 1 1 | 4 21 | 2589 | -0.007919 |
| 4 1 1 1 | 4 1 1 2 | 4 22 | 2617 | 0.008152 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | 0.011902 |
| 4 1 1 1 | 1 4 1 2 | 1 25 | 2698 | -0.009736 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.013962 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | 0.006623 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.017240 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | 2545 | -0.007162 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.008468 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.021545 |
| 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | 0.010809 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.006568 |
| 3 1 2 1 | 8 1 1 2 | 16 22 | 2629 | -0.007435 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.011211 |
| 3 1 2 1 | 9 6 1 2 | 17 27 | 2770 | -0.006667 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.007759 |
| 3 1 2 1 | 6 8 1 2 | 14 29 | 2823 | -0.007994 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.011211 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.008469 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.017240 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | -0.008152 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | -0.009269 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.009546 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | -0.017204 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.013257 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | 2607 | 0.007307 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | -0.011290 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | 2611 | -0.008866 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.007120 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | 0.012441 |
| 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | 0.010809 |
| 2 1 3 1 | 8 1 1 2 | 26 22 | 2639 | -0.006723 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.011211 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | 0.022482 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.015956 |
| 2 1 3 1 | 1 3 1 2 | 19 24 | 2688 | -0.008909 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.009570 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.011211 |
| 2 1 3 1 | 5 11 1 2 | 23 32 | 2916 | 0.007272 |
| 2 1 3 1 | 9 11 1 2 | 27 32 | 2920 | 0.006713 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.009753 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | 3165 | 0.007163 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.008469 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.007061 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | 0.009269 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.009546 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.017239 |
| 4 2 1 2 | 4 1 2 1 | 8 43 | 3209 | 0.007918 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | 3231 | 0.008865 |
| 4 2 1 2 | 4 2 2 1 | 8 44 | 3237 | 0.008152 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.006567 |
| 4 2 1 2 | 2 3 1 1 | 2 45 | 3259 | 0.007435 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.011211 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.007120 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | -0.022482 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.015955 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | -0.011901 |
| 4 2 1 2 | 1 5 2 1 | 5 47 | 3318 | 0.008909 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.009570 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.007759 |
| 4 2 1 2 | 4 9 2 1 | 8 51 | 3433 | 0.007994 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | -0.012441 |
| 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | -0.010809 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | -0.006623 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | 0.017202 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.013257 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | 3227 | -0.007307 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.011290 |
| 2 2 3 2 | 2 2 1 1 | 20 44 | 3249 | 0.006723 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.011211 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.021544 |
| 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | -0.010809 |
| 2 2 3 2 | 5 4 1 1 | 23 46 | 3308 | 0.009736 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.013961 |
| 2 2 3 2 | 3 7 1 1 | 21 49 | 3390 | 0.006667 |
| 4 3 1 3 | 3 3 1 1 | 3 55 | 3540 | -0.006713 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.011211 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.011211 |
| 2 3 3 3 | 9 2 1 1 | 27 54 | 3536 | -0.007272 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.009753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197528
Printed all double excitations greater than 0.006269
*******************************************************************************
--------------------------
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 0.5856901144 15.9374387310
2 0.6104208770 16.6103970133
3 0.6203929750 16.8817516038
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.720791669217192
@@ 4 2 -459.696060906640071
@@ 4 3 -459.686088808622628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3020 %
Double Excitation Contribution (+/-): 0.1824 % / 0.5156 %
||T1||/||T2|| : 11.9274
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 | | 0.685871 |
| 3 2 | 1 1 | 9 | | 0.685869 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 12 1 | (-) 12 | -0.009819 |
| 3 2 1 1 | 1 2 2 1 | 11 2 | (-) 56 | 0.004082 |
| 3 2 1 1 | 2 1 1 2 | 2 11 | (+) 452 | -0.005559 |
| 3 2 1 1 | 2 1 1 2 | 2 11 | (-) 452 | -0.004082 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | (+) 496 | 0.005559 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | (-) 496 | 0.009820 |
| 4 2 2 1 | 1 1 1 1 | 21 1 | (-) 21 | -0.004734 |
| 4 2 2 1 | 2 1 1 1 | 22 1 | (-) 22 | -0.006310 |
| 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | 0.004315 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.006799 |
| 1 2 3 1 | 1 1 1 1 | 25 1 | (-) 25 | 0.010851 |
| 1 2 3 1 | 2 1 1 1 | 26 1 | (-) 26 | -0.005641 |
| 1 2 3 1 | 18 1 1 1 | 42 1 | (+) 42 | 0.007755 |
| 1 2 3 1 | 18 1 1 1 | 42 1 | (-) 42 | -0.013753 |
| 1 2 3 1 | 19 1 1 1 | 43 1 | (-) 43 | 0.004220 |
| 1 2 3 1 | 18 1 1 2 | 42 11 | (-) 492 | 0.004413 |
| 3 1 1 2 | 1 1 1 1 | 1 21 | (+) 901 | 0.007755 |
| 3 1 1 2 | 1 1 1 1 | 1 21 | (-) 901 | 0.013754 |
| 3 1 1 2 | 1 1 2 1 | 11 21 | (-) 911 | -0.004413 |
| 3 1 1 2 | 1 2 1 1 | 1 22 | (-) 946 | -0.004220 |
| 3 1 1 2 | 1 5 1 1 | 1 25 | (-) 1081 | 0.004733 |
| 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | -0.004316 |
| 3 1 1 2 | 1 6 1 1 | 1 26 | (-) 1126 | 0.006309 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.006799 |
| 3 1 1 2 | 1 9 1 1 | 1 29 | (-) 1261 | 0.010851 |
| 3 1 1 2 | 1 10 1 1 | 1 30 | (-) 1306 | 0.005641 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | (-) 923 | 0.006476 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | 0.006156 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | 0.005236 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | (+) 1282 | -0.005887 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | (+) 1283 | 0.012769 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | (-) 1283 | 0.009671 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | (+) 1284 | 0.005932 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | 0.004499 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | 0.005236 |
| 1 1 3 2 | 1 7 1 1 | 25 27 | (-) 1195 | 0.009671 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | (-) 1212 | -0.006476 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | 0.004499 |
| 1 1 3 2 | 2 9 1 1 | 26 29 | (-) 1286 | 0.004217 |
| 1 1 3 2 | 1 10 1 1 | 25 30 | (+) 1330 | -0.003481 |
| 1 1 3 2 | 1 10 1 1 | 25 30 | (-) 1330 | 0.004217 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.016589 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.004751 |
| 4 1 1 1 | 3 6 2 2 | 7 27 | (-) 2760 | 0.004919 |
| 4 1 1 1 | 1 20 1 2 | 1 41 | (+) 3146 | -0.006155 |
| 4 1 1 1 | 1 20 1 2 | 1 41 | (-) 3146 | -0.007949 |
| 4 1 1 1 | 4 20 1 2 | 4 41 | (+) 3149 | -0.004979 |
| 4 1 1 1 | 4 20 1 2 | 4 41 | (-) 3149 | 0.003500 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (+) 2543 | 0.008457 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | -0.010464 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | (+) 2545 | -0.008576 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | 0.008946 |
| 3 1 2 1 | 9 19 1 1 | 17 19 | (+) 2546 | 0.005871 |
| 3 1 2 1 | 9 19 1 1 | 17 19 | (-) 2546 | -0.007773 |
| 3 1 2 1 | 2 20 1 1 | 10 20 | (-) 2567 | -0.005400 |
| 3 1 2 1 | 4 20 1 1 | 12 20 | (-) 2569 | -0.004015 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.013533 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (+) 3163 | 0.008458 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | -0.010466 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.013534 |
| 3 1 2 1 | 6 21 1 2 | 14 42 | (-) 3187 | -0.005255 |
| 3 1 2 1 | 8 21 1 2 | 16 42 | (-) 3189 | 0.005004 |
| 2 1 3 1 | 3 18 1 1 | 21 18 | (+) 2522 | 0.003791 |
| 2 1 3 1 | 3 18 1 1 | 21 18 | (-) 2522 | -0.007561 |
| 2 1 3 1 | 4 18 1 1 | 22 18 | (+) 2523 | -0.004257 |
| 2 1 3 1 | 5 18 1 1 | 23 18 | (+) 2524 | 0.006133 |
| 2 1 3 1 | 5 18 1 1 | 23 18 | (-) 2524 | -0.004998 |
| 2 1 3 1 | 6 18 1 1 | 24 18 | (+) 2525 | 0.004711 |
| 2 1 3 1 | 6 18 1 1 | 24 18 | (-) 2525 | -0.005019 |
| 2 1 3 1 | 7 18 1 1 | 25 18 | (+) 2526 | 0.006155 |
| 2 1 3 1 | 7 18 1 1 | 25 18 | (-) 2526 | 0.007949 |
| 2 1 3 1 | 10 18 1 1 | 28 18 | (+) 2529 | -0.004979 |
| 2 1 3 1 | 10 18 1 1 | 28 18 | (-) 2529 | 0.003499 |
| 2 1 3 1 | 2 20 1 1 | 20 20 | (+) 2577 | 0.008708 |
| 2 1 3 1 | 2 20 1 1 | 20 20 | (-) 2577 | -0.005255 |
| 2 1 3 1 | 4 20 1 1 | 22 20 | (-) 2579 | 0.005004 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | -0.004421 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | 0.004893 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005505 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | -0.003957 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | 0.005460 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | -0.004831 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | 0.004864 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.003685 |
| 2 1 3 1 | 7 5 1 2 | 25 26 | (-) 2750 | 0.003803 |
| 2 1 3 1 | 7 19 1 2 | 25 40 | (+) 3142 | 0.003791 |
| 2 1 3 1 | 7 19 1 2 | 25 40 | (-) 3142 | -0.007560 |
| 2 1 3 1 | 8 19 1 2 | 26 40 | (+) 3143 | -0.004256 |
| 2 1 3 1 | 9 19 1 2 | 27 40 | (+) 3144 | 0.006132 |
| 2 1 3 1 | 9 19 1 2 | 27 40 | (-) 3144 | -0.004998 |
| 2 1 3 1 | 10 19 1 2 | 28 40 | (+) 3145 | 0.004711 |
| 2 1 3 1 | 10 19 1 2 | 28 40 | (-) 3145 | -0.005019 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | (+) 3165 | -0.008576 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | 0.008946 |
| 2 1 3 1 | 3 20 1 2 | 21 41 | (+) 3166 | 0.005870 |
| 2 1 3 1 | 3 20 1 2 | 21 41 | (-) 3166 | -0.007772 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.016590 |
| 2 1 3 1 | 6 21 1 2 | 24 42 | (-) 3197 | -0.005401 |
| 2 1 3 1 | 8 21 1 2 | 26 42 | (-) 3199 | -0.004015 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | -0.003957 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | 0.005460 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | -0.004831 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | 0.004864 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.003685 |
| 4 2 1 2 | 1 7 1 1 | 1 49 | (+) 3370 | -0.008708 |
| 4 2 1 2 | 1 7 1 1 | 1 49 | (-) 3370 | 0.004920 |
| 3 2 2 2 | 3 7 1 1 | 11 49 | (-) 3380 | 0.003803 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | -0.004420 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | 0.004892 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005505 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.004751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199301
Printed all double excitations greater than 0.003342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1856 %
Double Excitation Contribution (+/-): 0.1874 % / 0.6269 %
||T1||/||T2|| : 11.0360
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 | | 0.692668 |
| 3 2 | 1 1 | 9 | | -0.692666 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.021333 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.021333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199184
Printed all double excitations greater than 0.018049
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3676 %
Double Excitation Contribution (+/-): 0.1611 % / 0.4713 %
||T1||/||T2|| : 12.5355
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 | | 0.682209 |
| 3 2 | 2 1 | 10 | | 0.682245 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004414 |
| 3 2 1 1 | 2 1 2 1 | 12 1 | (-) 12 | 0.003737 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | 0.004415 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005528 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | (-) 496 | -0.003736 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005527 |
| 4 2 2 1 | 1 1 1 1 | 21 1 | (-) 21 | 0.003291 |
| 4 2 2 1 | 1 2 1 1 | 21 2 | (-) 66 | -0.003681 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | -0.004117 |
| 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | -0.005648 |
| 4 2 2 1 | 1 3 1 2 | 21 13 | (-) 561 | -0.003760 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | (-) 70 | 0.008400 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | 0.005795 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.014494 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | (-) 520 | -0.003765 |
| 1 2 3 1 | 5 2 1 2 | 29 12 | (-) 524 | -0.004126 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | -0.003213 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | 0.003416 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | 0.006517 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | 0.005795 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.014493 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | -0.003212 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | -0.003417 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | -0.006517 |
| 3 1 1 2 | 1 5 1 1 | 1 25 | (-) 1081 | -0.003295 |
| 3 1 1 2 | 2 5 1 1 | 2 25 | (-) 1082 | 0.003682 |
| 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | 0.005644 |
| 3 1 1 2 | 3 5 2 1 | 13 25 | (-) 1093 | 0.003760 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | 0.004117 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | (-) 1262 | 0.008399 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | (-) 1272 | -0.003766 |
| 3 1 1 2 | 2 13 2 1 | 12 33 | (-) 1452 | 0.004125 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | (-) 921 | -0.004169 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | -0.008009 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | -0.008759 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | (-) 1282 | -0.003838 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | (+) 1284 | -0.003993 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | -0.004438 |
| 4 1 2 2 | 2 17 1 1 | 22 37 | (+) 1642 | 0.004076 |
| 1 1 3 2 | 9 1 1 1 | 33 21 | (-) 933 | -0.004518 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003200 |
| 1 1 3 2 | 1 3 1 1 | 25 23 | (-) 1015 | 0.004348 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003201 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | -0.008756 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | (-) 1122 | 0.004166 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | (-) 1150 | -0.003837 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | -0.004440 |
| 1 1 3 2 | 3 9 1 1 | 27 29 | (-) 1287 | -0.003681 |
| 1 1 3 2 | 5 9 1 1 | 29 29 | (-) 1289 | -0.003907 |
| 1 1 3 2 | 9 9 1 1 | 33 29 | (-) 1293 | -0.003371 |
| 1 1 3 2 | 20 9 1 1 | 44 29 | (-) 1304 | 0.004348 |
| 1 1 3 2 | 1 11 1 1 | 25 31 | (-) 1375 | -0.003681 |
| 1 1 3 2 | 1 13 1 1 | 25 33 | (+) 1465 | 0.004281 |
| 1 1 3 2 | 1 13 1 1 | 25 33 | (-) 1465 | -0.003907 |
| 1 1 3 2 | 1 17 1 1 | 25 37 | (-) 1645 | 0.003370 |
| 1 1 3 2 | 2 17 1 1 | 26 37 | (+) 1646 | 0.003676 |
| 1 1 3 2 | 18 17 1 1 | 42 37 | (-) 1662 | -0.004517 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.004139 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (+) 2588 | 0.006630 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.008523 |
| 4 1 1 1 | 4 21 1 1 | 4 21 | (-) 2589 | -0.003903 |
| 4 1 1 1 | 4 1 1 2 | 4 22 | (-) 2617 | 0.004041 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | (+) 2670 | -0.003417 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | (-) 2670 | 0.005544 |
| 4 1 1 1 | 1 4 1 2 | 1 25 | (-) 2698 | -0.004823 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.005423 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | -0.003678 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | -0.003782 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | 0.005677 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | 0.010919 |
| 3 1 2 1 | 6 1 1 2 | 14 22 | (-) 2627 | 0.004234 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.004011 |
| 3 1 2 1 | 9 6 1 2 | 17 27 | (-) 2770 | -0.003373 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.003727 |
| 3 1 2 1 | 6 8 1 2 | 14 29 | (-) 2823 | -0.003321 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | -0.003781 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | -0.004419 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | -0.004616 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | (+) 2605 | 0.011299 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | -0.007921 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | 0.007852 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.006205 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (-) 2607 | 0.003518 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.005914 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | -0.005309 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | (+) 2611 | 0.004134 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | (-) 2611 | -0.004356 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | 0.005966 |
| 2 1 3 1 | 6 1 1 2 | 24 22 | (-) 2637 | 0.004680 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.004600 |
| 2 1 3 1 | 8 1 1 2 | 26 22 | (-) 2639 | -0.003259 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.005576 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | -0.006725 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | 0.010415 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | -0.005061 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | 0.007392 |
| 2 1 3 1 | 1 3 1 2 | 19 24 | (-) 2688 | -0.003273 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.004399 |
| 2 1 3 1 | 5 11 1 2 | 23 32 | (-) 2916 | 0.003589 |
| 2 1 3 1 | 9 11 1 2 | 27 32 | (-) 2920 | 0.003220 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.003682 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | -0.003680 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.004136 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | -0.004419 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | -0.004616 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (+) 3208 | -0.006630 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | -0.008522 |
| 4 2 1 2 | 4 1 2 1 | 8 43 | (-) 3209 | -0.003903 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | (+) 3231 | 0.004134 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | (-) 3231 | -0.004356 |
| 4 2 1 2 | 4 2 2 1 | 8 44 | (-) 3237 | -0.004040 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.004010 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | -0.006725 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | 0.010414 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | -0.005061 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | 0.007392 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | (+) 3290 | -0.003416 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | (-) 3290 | 0.005544 |
| 4 2 1 2 | 1 5 2 1 | 5 47 | (-) 3318 | -0.003274 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.004399 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.003726 |
| 4 2 1 2 | 4 9 2 1 | 8 51 | (-) 3433 | -0.003321 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | -0.005677 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | 0.005966 |
| 3 2 2 2 | 10 2 1 1 | 18 44 | (-) 3247 | 0.004682 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | (+) 3225 | 0.011294 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | -0.007920 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | 0.007850 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.006205 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (-) 3227 | 0.003519 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.005916 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.005309 |
| 2 2 3 2 | 2 2 1 1 | 20 44 | (-) 3249 | -0.003258 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.005575 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | 0.010918 |
| 2 2 3 2 | 10 2 1 1 | 28 44 | (-) 3257 | 0.004234 |
| 2 2 3 2 | 5 4 1 1 | 23 46 | (-) 3308 | -0.004824 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.004600 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.005423 |
| 2 2 3 2 | 3 7 1 1 | 21 49 | (-) 3390 | -0.003373 |
| 4 3 1 3 | 3 3 1 1 | 3 55 | (-) 3540 | 0.003220 |
| 2 3 3 3 | 9 2 1 1 | 27 54 | (-) 3536 | 0.003589 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.003682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.199367
Printed all double excitations greater than 0.003181
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster RSTAR energy : -460.3064817836208249
Iter. 1: Coupled cluster CCSD energy : -460.3214624959323373
Iter. 2: Coupled cluster CCSD energy : -460.3261379347411548
Iter. 3: Coupled cluster CCSD energy : -460.3261412591359090
Iter. 4: Coupled cluster CCSD energy : -460.3261562953787802
Iter. 5: Coupled cluster CCSD energy : -460.3261568608245398
Iter. 6: Coupled cluster CCSD energy : -460.3261573544504017
Iter. 7: Coupled cluster CCSD energy : -460.3261576872804426
Iter. 8: Coupled cluster CCSD energy : -460.3261576334755887
Iter. 9: Coupled cluster CCSD energy : -460.3261576197522800
Iter. 10: Coupled cluster CCSD energy : -460.3261576131010315
CCSD energy converged to within 0.10D-07 is -460.326157613101
Final 2-norm of the CC vector function: 3.35205275D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1007003724
Total RSTAR energy: -460.3064817836
Total CCSD energy: -460.3261576131
+--------------------------------------------+
! 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 0.4404776901 11.9860076615
2 0.6008342197 16.3495307992
3 0.6163242355 16.7710355692
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.885679922991471
@@ 1 2 -459.725323393383292
@@ 1 3 -459.709833377634425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5375 %
Double Excitation Contribution : 4.4625 %
||T1||/||T2|| : 4.6270
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 | | 0.943897 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | -0.045309 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.069640 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.055064 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.043869 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.044340 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.044340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.195487
Printed all double excitations greater than 0.042249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4461 %
Double Excitation Contribution : 3.5539 %
||T1||/||T2|| : 5.2094
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 | | -0.686569 |
| 3 3 | 1 1 | 53 | | 0.686569 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.050939 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.050939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.196414
Printed all double excitations greater than 0.037704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2053 %
Double Excitation Contribution : 4.7947 %
||T1||/||T2|| : 4.4561
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 | | -0.842866 |
| 1 1 | 3 2 | 24 | | 0.211433 |
| 2 2 | 2 1 | 44 | | -0.290418 |
| 3 3 | 2 1 | 54 | | -0.290418 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.059136 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.062562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.195146
Printed all double excitations greater than 0.043794
--------------------------
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 0.3295045623 8.9662752448
2 0.5534109448 15.0590778462
3 0.5643092590 15.3556360602
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.996653050758198
@@ 1 2 -459.772746668254456
@@ 1 3 -459.761848354090716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1870 %
Double Excitation Contribution (+/-): 0.1637 % / 0.6493 %
||T1||/||T2|| : 11.0455
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 | | 0.913025 |
| 1 1 | 2 2 | 23 | | 0.321926 |
| 1 1 | 4 2 | 25 | | 0.206473 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.023987 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.019833 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.019833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199185
Printed all double excitations greater than 0.018033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2532 %
Double Excitation Contribution (+/-): 0.2337 % / 0.5131 %
||T1||/||T2|| : 11.5285
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 | | 0.663063 |
| 3 3 | 1 1 | 53 | | 0.663063 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.026844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.199252
Printed all double excitations greater than 0.017283
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0523 %
Double Excitation Contribution (+/-): 0.2049 % / 0.7428 %
||T1||/||T2|| : 10.2237
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 | | 0.293337 |
| 1 1 | 2 2 | 23 | | -0.805060 |
| 2 2 | 2 1 | 44 | | 0.278844 |
| 3 3 | 2 1 | 54 | | 0.278844 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.022448 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.020412 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.020412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.199050
Printed all double excitations greater than 0.019470
*******************************************************************************
--------------------------
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 0.2666367442 7.2555548912
2 0.4738793773 12.8949138039
3 0.5534272043 15.0595202882
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.059520868889877
@@ 2 2 -459.852278235837957
@@ 2 3 -459.772730408810617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4920 %
Double Excitation Contribution : 5.5080 %
||T1||/||T2|| : 4.1419
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 | | 0.935676 |
| 1 2 | 2 1 | 22 | | 0.205912 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.105356 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | 0.048240 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | 0.049206 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.057135 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.052785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194414
Printed all double excitations greater than 0.046938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2356 %
Double Excitation Contribution : 4.7644 %
||T1||/||T2|| : 4.4709
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 | | -0.204813 |
| 1 2 | 2 1 | 22 | | 0.923270 |
| 1 2 | 3 1 | 23 | | -0.200508 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.072183 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.072462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195177
Printed all double excitations greater than 0.043655
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7077 %
Double Excitation Contribution : 4.2923 %
||T1||/||T2|| : 4.7220
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 | | 0.196049 |
| 1 2 | 3 1 | 23 | | 0.952318 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.044823 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.081161 |
| 2 1 1 1 | 6 13 1 2 | 6 34 | 1491 | -0.041963 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.052236 |
| 1 3 2 3 | 5 5 1 1 | 25 57 | 2545 | 0.041963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195661
Printed all double excitations greater than 0.041436
*******************************************************************************
--------------------------
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 0.2451342112 6.6704412047
2 0.4526612277 12.3175385840
3 0.5381166984 14.6429002301
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.081023401875200
@@ 2 2 -459.873496385397004
@@ 2 3 -459.788040914694818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6960 %
Double Excitation Contribution (+/-): 0.1822 % / 1.1218 %
||T1||/||T2|| : 8.6998
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 | | 0.940608 |
| 1 2 | 2 1 | 22 | | 0.258113 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.044662 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | -0.022860 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | -0.023332 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.028894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198692
Printed all double excitations greater than 0.022839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7684 %
Double Excitation Contribution (+/-): 0.2498 % / 0.9818 %
||T1||/||T2|| : 8.9552
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 | | -0.239801 |
| 1 2 | 2 1 | 22 | | 0.911304 |
| 1 2 | 3 1 | 23 | | -0.273533 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.025277 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.035234 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.024235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198765
Printed all double excitations greater than 0.022195
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8202 %
Double Excitation Contribution (+/-): 0.2206 % / 0.9592 %
||T1||/||T2|| : 9.1521
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 | | 0.258048 |
| 1 2 | 3 1 | 23 | | 0.949332 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.028419 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.030289 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.026895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.021724
*******************************************************************************
--------------------------
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 0.2666367442 7.2555548912
2 0.4738793773 12.8949138039
3 0.5534272043 15.0595202882
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.059520868889877
@@ 3 2 -459.852278235837957
@@ 3 3 -459.772730408810617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4920 %
Double Excitation Contribution : 5.5080 %
||T1||/||T2|| : 4.1419
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 | | 0.935676 |
| 1 3 | 2 1 | 26 | | 0.205912 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.057135 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.052785 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.105356 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | 0.048240 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | 0.049206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194414
Printed all double excitations greater than 0.046938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2356 %
Double Excitation Contribution : 4.7644 %
||T1||/||T2|| : 4.4709
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 | | -0.204813 |
| 1 3 | 2 1 | 26 | | 0.923270 |
| 1 3 | 3 1 | 27 | | -0.200508 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.072183 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.072462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195177
Printed all double excitations greater than 0.043655
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7077 %
Double Excitation Contribution : 4.2923 %
||T1||/||T2|| : 4.7220
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 | | 0.196049 |
| 1 3 | 3 1 | 27 | | 0.952318 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 7 1 2 | 28 28 | 1243 | 0.041963 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.044823 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.052236 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.081161 |
| 1 1 3 1 | 5 18 1 2 | 29 39 | 1739 | 0.041963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195661
Printed all double excitations greater than 0.041436
*******************************************************************************
--------------------------
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 0.2451342112 6.6704412047
2 0.4526612277 12.3175385840
3 0.5381166984 14.6429002301
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.081023401875200
@@ 3 2 -459.873496385397004
@@ 3 3 -459.788040914694818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6960 %
Double Excitation Contribution (+/-): 0.1822 % / 1.1218 %
||T1||/||T2|| : 8.6998
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 | | 0.940608 |
| 1 3 | 2 1 | 26 | | 0.258113 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.028894 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.044662 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | -0.022860 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | -0.023332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198692
Printed all double excitations greater than 0.022839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7684 %
Double Excitation Contribution (+/-): 0.2498 % / 0.9818 %
||T1||/||T2|| : 8.9552
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 | | -0.239801 |
| 1 3 | 2 1 | 26 | | 0.911304 |
| 1 3 | 3 1 | 27 | | -0.273533 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.025277 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.035234 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.024235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198765
Printed all double excitations greater than 0.022195
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8202 %
Double Excitation Contribution (+/-): 0.2206 % / 0.9592 %
||T1||/||T2|| : 9.1521
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 | | 0.258048 |
| 1 3 | 3 1 | 27 | | 0.949332 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.028419 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.026895 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.030289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.021724
*******************************************************************************
--------------------------
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 0.6008342481 16.3495315715
2 0.6024497891 16.3934926788
3 0.6407742683 17.4363548064
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.725323365004613
@@ 4 2 -459.723707823986842
@@ 4 3 -459.685383344807406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8339 %
Double Excitation Contribution : 4.1661 %
||T1||/||T2|| : 4.7962
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 | | 0.684387 |
| 3 2 | 1 1 | 9 | | 0.684387 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.056511 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.045045 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.045045 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.056511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195790
Printed all double excitations greater than 0.040822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0199 %
Double Excitation Contribution : 3.9801 %
||T1||/||T2|| : 4.9117
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 | | -0.679107 |
| 3 2 | 1 1 | 9 | | 0.679107 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.042370 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.042370 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.042370 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.042370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.195980
Printed all double excitations greater than 0.039900
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8957 %
Double Excitation Contribution : 4.1043 %
||T1||/||T2|| : 4.8337
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 | | 0.677096 |
| 3 2 | 2 1 | 10 | | -0.677105 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.010107 |
| 3 2 1 1 | 2 1 2 1 | 12 1 | 12 | 0.008180 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.010108 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.011097 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | 496 | -0.008180 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.011096 |
| 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | 0.009666 |
| 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | -0.009666 |
| 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | -0.012843 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.017460 |
| 4 2 2 1 | 1 3 1 2 | 21 13 | 561 | 0.012102 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.039511 |
| 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | -0.017313 |
| 1 2 3 1 | 7 2 1 1 | 31 2 | 76 | 0.009383 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.039511 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.009383 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.011123 |
| 1 2 3 1 | 9 2 1 2 | 33 12 | 528 | 0.017590 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | 0.011123 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | 0.017590 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.039511 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | -0.011123 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.009383 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | -0.017590 |
| 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | 0.012843 |
| 3 1 1 2 | 3 5 2 1 | 13 25 | 1093 | -0.012102 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.017460 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.039511 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | -0.011123 |
| 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | 0.017313 |
| 3 1 1 2 | 2 15 1 1 | 2 35 | 1532 | 0.009383 |
| 3 1 1 2 | 2 17 2 1 | 12 37 | 1632 | 0.017590 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.031260 |
| 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.013570 |
| 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | 0.014697 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | 0.031260 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.013570 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | 0.014697 |
| 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | 0.010240 |
| 1 1 3 2 | 5 1 1 1 | 29 21 | 929 | 0.008554 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | 0.031260 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.031260 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.013570 |
| 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.013570 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | 0.014697 |
| 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | -0.014697 |
| 1 1 3 2 | 3 9 1 1 | 27 29 | 1287 | 0.010240 |
| 1 1 3 2 | 5 9 1 1 | 29 29 | 1289 | 0.008554 |
| 1 1 3 2 | 1 11 1 1 | 25 31 | 1375 | 0.010240 |
| 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | -0.010240 |
| 1 1 3 2 | 1 13 1 1 | 25 33 | 1465 | 0.008554 |
| 1 1 3 2 | 18 13 1 1 | 42 33 | 1482 | -0.008554 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | 0.011210 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.010951 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.012381 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.026675 |
| 4 1 1 1 | 4 21 1 1 | 4 21 | 2589 | -0.012706 |
| 4 1 1 1 | 4 1 1 2 | 4 22 | 2617 | 0.011211 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | 0.013366 |
| 4 1 1 1 | 1 4 1 2 | 1 25 | 2698 | -0.008668 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.014004 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.026675 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | -0.008886 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | 2545 | -0.009116 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.010951 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.029947 |
| 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | 0.010743 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.009165 |
| 3 1 2 1 | 8 1 1 2 | 16 22 | 2629 | -0.009134 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.016191 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.008284 |
| 3 1 2 1 | 6 8 1 2 | 14 29 | 2823 | -0.009072 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.016190 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.010951 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.026675 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | 0.008886 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | -0.011210 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | -0.014254 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.014463 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | -0.015861 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.013110 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | -0.011695 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | -0.008886 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | 2611 | -0.010922 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.010475 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | 0.012607 |
| 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | 0.010743 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.016190 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | 0.025476 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.017448 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.016190 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.011034 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | 3165 | 0.009115 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.010951 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.012381 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | 0.014254 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.014463 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.026675 |
| 4 2 1 2 | 4 1 2 1 | 8 43 | 3209 | 0.012706 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | 3231 | 0.010922 |
| 4 2 1 2 | 4 2 2 1 | 8 44 | 3237 | 0.011210 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.009164 |
| 4 2 1 2 | 2 3 1 1 | 2 45 | 3259 | 0.009134 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.016190 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.010474 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | -0.025476 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.017447 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | -0.013366 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.008284 |
| 4 2 1 2 | 4 9 2 1 | 8 51 | 3433 | 0.009072 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | -0.012607 |
| 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | -0.010742 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | 0.015860 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.013110 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.011695 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | -0.008886 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.016190 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.029947 |
| 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | -0.010742 |
| 2 2 3 2 | 5 4 1 1 | 23 46 | 3308 | 0.008668 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.014003 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.016190 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.016190 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.011033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195853
Printed all double excitations greater than 0.008104
*******************************************************************************
--------------------------
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 0.5818639946 15.8333247159
2 0.6037011621 16.4275442703
3 0.6156446651 16.7525435199
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.744293618468475
@@ 4 2 -459.722456450984680
@@ 4 3 -459.710512947963764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0233 %
Double Excitation Contribution (+/-): 0.1771 % / 0.7996 %
||T1||/||T2|| : 10.0690
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 | | 0.684156 |
| 3 2 | 1 1 | 9 | | 0.684156 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.019805 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.019805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.199021
Printed all double excitations greater than 0.019766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7715 %
Double Excitation Contribution (+/-): 0.1877 % / 1.0408 %
||T1||/||T2|| : 8.9665
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 | | 0.691217 |
| 3 2 | 1 1 | 9 | | -0.691217 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.026937 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.026937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198768
Printed all double excitations greater than 0.022168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0411 %
Double Excitation Contribution (+/-): 0.1460 % / 0.8129 %
||T1||/||T2|| : 10.1630
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 | | 0.680824 |
| 3 2 | 2 1 | 10 | | 0.680825 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.019956 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.019956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.199039
Printed all double excitations greater than 0.019585
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster RSTAR energy : -460.3261576131010315
Iter. 1: Coupled cluster CC3 energy : -460.3337770344936644
Iter. 2: Coupled cluster CC3 energy : -460.3341658047517626
Iter. 3: Coupled cluster CC3 energy : -460.3342897556457274
Iter. 4: Coupled cluster CC3 energy : -460.3342969117945245
Iter. 5: Coupled cluster CC3 energy : -460.3342953158696673
Iter. 6: Coupled cluster CC3 energy : -460.3342952275313564
Iter. 7: Coupled cluster CC3 energy : -460.3342951926555884
Iter. 8: Coupled cluster CC3 energy : -460.3342951448196345
Iter. 9: Coupled cluster CC3 energy : -460.3342951420215741
CC3 energy converged to within 0.10D-07 is -460.334295142022
Final 2-norm of the CC vector function: 2.55106968D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1007003724
Total RSTAR energy: -460.3261576131
Total CC3 energy: -460.3342951420
+--------------------------------------------+
! 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= 0.616324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4375442842 11.9061856275
2 0.5988446145 16.2953908881
3 0.6141273386 16.7112549634
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.896750857774180
@@ 1 2 -459.735450527488297
@@ 1 3 -459.720167803461834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7039 %
Double Excitation Contribution : 5.2961 %
||T1||/||T2|| : 4.2287
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 | | 0.940401 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | -0.049073 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.080812 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.059868 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.048683 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.048598 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.048598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.194632
Printed all double excitations greater than 0.046027
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7145 %
Double Excitation Contribution : 4.2855 %
||T1||/||T2|| : 4.7259
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 | | -0.684673 |
| 3 3 | 1 1 | 53 | | 0.684673 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.055007 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.055007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.195668
Printed all double excitations greater than 0.041403
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1087 %
Double Excitation Contribution : 5.8913 %
||T1||/||T2|| : 3.9968
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 | | -0.840551 |
| 1 1 | 3 2 | 24 | | 0.207092 |
| 2 2 | 2 1 | 44 | | -0.286963 |
| 3 3 | 2 1 | 54 | | -0.286963 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.064145 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.077377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.194019
Printed all double excitations greater than 0.048544
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= 0.614127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437547 11.906249
2 0.598846 16.295427
3 0.614131 16.711357
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.720164062690799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7039 %
Double Excitation Contribution : 5.2961 %
||T1||/||T2|| : 4.2287
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 | | 0.940402 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | -0.049073 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.080811 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.059868 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.048683 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.048598 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.048598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.194632
Printed all double excitations greater than 0.046027
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7145 %
Double Excitation Contribution : 4.2855 %
||T1||/||T2|| : 4.7259
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 | | -0.684673 |
| 3 3 | 1 1 | 53 | | 0.684673 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.055007 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.055007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.195668
Printed all double excitations greater than 0.041403
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1094 %
Double Excitation Contribution : 5.8906 %
||T1||/||T2|| : 3.9970
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 | | -0.840561 |
| 1 1 | 3 2 | 24 | | 0.207094 |
| 2 2 | 2 1 | 44 | | -0.286956 |
| 3 3 | 2 1 | 54 | | -0.286956 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.064144 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.077370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.194020
Printed all double excitations greater than 0.048541
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= 0.598846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437574 11.906998
2 0.598868 16.296015
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.735427589872586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7089 %
Double Excitation Contribution : 5.2911 %
||T1||/||T2|| : 4.2308
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 | | 0.940428 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | -0.049050 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.080753 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.059835 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.048667 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.048569 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.048569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.194637
Printed all double excitations greater than 0.046005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7189 %
Double Excitation Contribution : 4.2811 %
||T1||/||T2|| : 4.7285
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 | | -0.684689 |
| 3 3 | 1 1 | 53 | | 0.684689 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.054972 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.054972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.195672
Printed all double excitations greater than 0.041382
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.437574
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437841 11.914261
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.437841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437841 11.914254
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.896454354770356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7664 %
Double Excitation Contribution : 5.2336 %
||T1||/||T2|| : 4.2553
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 | | 0.940724 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | -0.048818 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.079932 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.059539 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.048383 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.048322 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.048322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.194696
Printed all double excitations greater than 0.045754
--------------------------
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= 0.564309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3293311082 8.9615553182
2 0.5525213430 15.0348705478
3 0.5631672964 15.3245616764
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.004964033798046
@@ 1 2 -459.781773799050768
@@ 1 3 -459.771127845638489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0638 %
Double Excitation Contribution (+/-): 0.1892 % / 0.7470 %
||T1||/||T2|| : 10.2867
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 | | 0.913109 |
| 1 1 | 2 2 | 23 | | 0.320658 |
| 1 1 | 4 2 | 25 | | 0.205783 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.019813 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.026155 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.021530 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.021530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.199062
Printed all double excitations greater than 0.019351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1315 %
Double Excitation Contribution (+/-): 0.2729 % / 0.5956 %
||T1||/||T2|| : 10.6835
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 | | 0.661143 |
| 3 3 | 1 1 | 53 | | 0.661143 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.020456 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.020456 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.029750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.199130
Printed all double excitations greater than 0.018639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8958 %
Double Excitation Contribution (+/-): 0.2464 % / 0.8579 %
||T1||/||T2|| : 9.4637
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 | | 0.291466 |
| 1 1 | 2 2 | 23 | | -0.806692 |
| 2 2 | 2 1 | 44 | | 0.270468 |
| 3 3 | 2 1 | 54 | | 0.270468 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.025088 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.021872 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.021872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.198893
Printed all double excitations greater than 0.021016
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= 0.563167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329331 8.961552
2 0.552521 15.034869
3 0.563167 15.324561
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.771127873248702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0638 %
Double Excitation Contribution (+/-): 0.1892 % / 0.7470 %
||T1||/||T2|| : 10.2867
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 | | 0.913109 |
| 1 1 | 2 2 | 23 | | 0.320657 |
| 1 1 | 4 2 | 25 | | 0.205783 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.019813 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.026155 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.021530 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.021530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.199062
Printed all double excitations greater than 0.019351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1315 %
Double Excitation Contribution (+/-): 0.2729 % / 0.5956 %
||T1||/||T2|| : 10.6835
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 | | 0.661142 |
| 3 3 | 1 1 | 53 | | 0.661142 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.020456 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.020456 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.029750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.199130
Printed all double excitations greater than 0.018639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8958 %
Double Excitation Contribution (+/-): 0.2464 % / 0.8579 %
||T1||/||T2|| : 9.4637
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 | | 0.291465 |
| 1 1 | 2 2 | 23 | | -0.806693 |
| 2 2 | 2 1 | 44 | | 0.270468 |
| 3 3 | 2 1 | 54 | | 0.270468 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.025088 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.021872 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.021872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.198893
Printed all double excitations greater than 0.021016
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= 0.552521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329330 8.961522
2 0.552521 15.034858
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.781774251238801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0638 %
Double Excitation Contribution (+/-): 0.1892 % / 0.7470 %
||T1||/||T2|| : 10.2867
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 | | 0.913109 |
| 1 1 | 2 2 | 23 | | 0.320657 |
| 1 1 | 4 2 | 25 | | 0.205783 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.019813 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.026155 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.021530 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.021530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.199062
Printed all double excitations greater than 0.019351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1315 %
Double Excitation Contribution (+/-): 0.2729 % / 0.5956 %
||T1||/||T2|| : 10.6835
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 | | 0.661142 |
| 3 3 | 1 1 | 53 | | 0.661142 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.020456 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.020456 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.029750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.199130
Printed all double excitations greater than 0.018639
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.329330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329503 8.966233
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.329503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329503 8.966233
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.004792143775546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0741 %
Double Excitation Contribution (+/-): 0.1870 % / 0.7389 %
||T1||/||T2|| : 10.3440
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 | | 0.913149 |
| 1 1 | 2 2 | 23 | | 0.320672 |
| 1 1 | 4 2 | 25 | | 0.205793 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.019617 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.025979 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.021406 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.021406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199072
Printed all double excitations greater than 0.019245
*******************************************************************************
--------------------------
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= 0.553427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2628016248 7.1511959838
2 0.4714999179 12.8301654201
3 0.5510204564 14.9940293478
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.071493517206761
@@ 2 2 -459.862795224152478
@@ 2 3 -459.783274685581034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3117 %
Double Excitation Contribution : 6.6883 %
||T1||/||T2|| : 3.7352
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 | | 0.928755 |
| 1 2 | 2 1 | 22 | | 0.208744 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.125423 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | 0.055758 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | 0.055196 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.061833 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.058563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.193196
Printed all double excitations greater than 0.051723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2223 %
Double Excitation Contribution : 5.7777 %
||T1||/||T2|| : 4.0383
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 | | -0.206575 |
| 1 2 | 2 1 | 22 | | 0.918091 |
| 1 2 | 3 1 | 23 | | -0.198909 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.087902 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.050518 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.081275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.194136
Printed all double excitations greater than 0.048074
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8870 %
Double Excitation Contribution : 5.1130 %
||T1||/||T2|| : 4.3079
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 | | 0.196870 |
| 1 2 | 3 1 | 23 | | 0.947993 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.061347 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.088190 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.058856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.194820
Printed all double excitations greater than 0.045224
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= 0.551020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262805 7.151290
2 0.471500 12.830176
3 0.551022 14.994071
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.783273142665848
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3118 %
Double Excitation Contribution : 6.6882 %
||T1||/||T2|| : 3.7352
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 | | 0.928757 |
| 1 2 | 2 1 | 22 | | 0.208735 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.125423 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | 0.055758 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | 0.055196 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.061833 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.058564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.193196
Printed all double excitations greater than 0.051723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2223 %
Double Excitation Contribution : 5.7777 %
||T1||/||T2|| : 4.0383
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 | | -0.206563 |
| 1 2 | 2 1 | 22 | | 0.918094 |
| 1 2 | 3 1 | 23 | | -0.198905 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.087902 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.050518 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.081275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.194136
Printed all double excitations greater than 0.048074
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8870 %
Double Excitation Contribution : 5.1130 %
||T1||/||T2|| : 4.3079
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 | | 0.196859 |
| 1 2 | 3 1 | 23 | | 0.947995 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.061346 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.088190 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.058856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.194820
Printed all double excitations greater than 0.045224
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= 0.471500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262955 7.155374
2 0.471581 12.832368
Converged root to diff. -0.000081 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.862714276578401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3540 %
Double Excitation Contribution : 6.6460 %
||T1||/||T2|| : 3.7479
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 | | 0.929029 |
| 1 2 | 2 1 | 22 | | 0.208558 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.124675 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | 0.055529 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | 0.055022 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.061700 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.058299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.193240
Printed all double excitations greater than 0.051560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2606 %
Double Excitation Contribution : 5.7394 %
||T1||/||T2|| : 4.0526
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 | | -0.206435 |
| 1 2 | 2 1 | 22 | | 0.918329 |
| 1 2 | 3 1 | 23 | | -0.198906 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.087297 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.050235 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.080921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.194176
Printed all double excitations greater than 0.047914
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263326 7.165469
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263326 7.165456
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.070969479166934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4488 %
Double Excitation Contribution : 6.5512 %
||T1||/||T2|| : 3.7768
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 | | 0.929633 |
| 1 2 | 2 1 | 22 | | 0.208178 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.122984 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | 0.054993 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | 0.054610 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.061392 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.057741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.193338
Printed all double excitations greater than 0.051191
*******************************************************************************
--------------------------
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= 0.538117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2425498462 6.6001170556
2 0.4510290453 12.2731246415
3 0.5360052328 14.5854443278
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.091745295798944
@@ 2 2 -459.883266096721115
@@ 2 3 -459.798289909239713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4232 %
Double Excitation Contribution (+/-): 0.2192 % / 1.3576 %
||T1||/||T2|| : 7.9006
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 | | 0.938736 |
| 1 2 | 2 1 | 22 | | 0.259518 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.053379 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | -0.026231 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | -0.026113 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.032457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198417
Printed all double excitations greater than 0.025114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4695 %
Double Excitation Contribution (+/-): 0.3307 % / 1.1997 %
||T1||/||T2|| : 8.0212
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 | | -0.240792 |
| 1 2 | 2 1 | 22 | | 0.910570 |
| 1 2 | 3 1 | 23 | | -0.271270 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.031936 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.042553 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.025521 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.027102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024742
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5208 %
Double Excitation Contribution (+/-): 0.2721 % / 1.2072 %
||T1||/||T2|| : 8.1610
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 | | 0.257844 |
| 1 2 | 3 1 | 23 | | 0.947907 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.041788 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.033267 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.030239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024325
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= 0.536005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242549 6.600103
2 0.451026 12.273052
3 0.536004 14.585418
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.798290877879595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4232 %
Double Excitation Contribution (+/-): 0.2192 % / 1.3576 %
||T1||/||T2|| : 7.9006
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 | | 0.938739 |
| 1 2 | 2 1 | 22 | | 0.259509 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.053379 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | -0.026231 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | -0.026113 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.032457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198417
Printed all double excitations greater than 0.025114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4695 %
Double Excitation Contribution (+/-): 0.3307 % / 1.1997 %
||T1||/||T2|| : 8.0212
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 | | -0.240780 |
| 1 2 | 2 1 | 22 | | 0.910576 |
| 1 2 | 3 1 | 23 | | -0.271260 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.031936 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.042553 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.025521 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.027102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024742
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5208 %
Double Excitation Contribution (+/-): 0.2721 % / 1.2072 %
||T1||/||T2|| : 8.1610
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 | | 0.257829 |
| 1 2 | 3 1 | 23 | | 0.947912 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.041788 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.033267 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.030239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024325
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= 0.451026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242675 6.603515
2 0.451089 12.274761
Converged root to diff. -0.000063 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.883205978024989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4335 %
Double Excitation Contribution (+/-): 0.2177 % / 1.3488 %
||T1||/||T2|| : 7.9271
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 | | 0.938845 |
| 1 2 | 2 1 | 22 | | 0.259356 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.053045 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | -0.026134 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | -0.026032 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.032292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198427
Printed all double excitations greater than 0.025032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4818 %
Double Excitation Contribution (+/-): 0.3271 % / 1.1911 %
||T1||/||T2|| : 8.0540
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 | | -0.240669 |
| 1 2 | 2 1 | 22 | | 0.910690 |
| 1 2 | 3 1 | 23 | | -0.271210 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.031653 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.042274 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.025376 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.026982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198476
Printed all double excitations greater than 0.024643
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242963 6.611353
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242963 6.611354
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.091332361380580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4561 %
Double Excitation Contribution (+/-): 0.2148 % / 1.3291 %
||T1||/||T2|| : 7.9856
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 | | 0.939057 |
| 1 2 | 2 1 | 22 | | 0.259067 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.052262 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | -0.025883 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | -0.025836 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.031961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198450
Printed all double excitations greater than 0.024851
*******************************************************************************
--------------------------
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= 0.553427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2628016248 7.1511959838
2 0.4714999179 12.8301654201
3 0.5510204564 14.9940293478
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.071493517206761
@@ 3 2 -459.862795224152535
@@ 3 3 -459.783274685581091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3117 %
Double Excitation Contribution : 6.6883 %
||T1||/||T2|| : 3.7352
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 | | 0.928755 |
| 1 3 | 2 1 | 26 | | 0.208744 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.061833 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.058563 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.125423 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | 0.055758 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | 0.055196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.193196
Printed all double excitations greater than 0.051723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2223 %
Double Excitation Contribution : 5.7777 %
||T1||/||T2|| : 4.0383
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 | | -0.206575 |
| 1 3 | 2 1 | 26 | | 0.918091 |
| 1 3 | 3 1 | 27 | | -0.198909 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.050518 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.087902 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.081275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.194136
Printed all double excitations greater than 0.048074
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8870 %
Double Excitation Contribution : 5.1130 %
||T1||/||T2|| : 4.3079
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 | | 0.196870 |
| 1 3 | 3 1 | 27 | | 0.947993 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.061347 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.058856 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.088190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.194820
Printed all double excitations greater than 0.045224
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= 0.551020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262805 7.151290
2 0.471500 12.830176
3 0.551022 14.994071
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.783273142665848
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3118 %
Double Excitation Contribution : 6.6882 %
||T1||/||T2|| : 3.7352
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 | | 0.928757 |
| 1 3 | 2 1 | 26 | | 0.208735 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.061833 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.058564 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.125423 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | 0.055758 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | 0.055196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.193196
Printed all double excitations greater than 0.051723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2223 %
Double Excitation Contribution : 5.7777 %
||T1||/||T2|| : 4.0383
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 | | -0.206563 |
| 1 3 | 2 1 | 26 | | 0.918094 |
| 1 3 | 3 1 | 27 | | -0.198905 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.050518 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.087902 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.081275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.194136
Printed all double excitations greater than 0.048074
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8870 %
Double Excitation Contribution : 5.1130 %
||T1||/||T2|| : 4.3079
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 | | 0.196859 |
| 1 3 | 3 1 | 27 | | 0.947995 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.061346 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.058856 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.088190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.194820
Printed all double excitations greater than 0.045224
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= 0.471500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262955 7.155374
2 0.471581 12.832368
Converged root to diff. -0.000081 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.862714276578401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3540 %
Double Excitation Contribution : 6.6460 %
||T1||/||T2|| : 3.7479
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 | | 0.929029 |
| 1 3 | 2 1 | 26 | | 0.208558 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.061700 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.058299 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.124675 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | 0.055529 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | 0.055022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.193240
Printed all double excitations greater than 0.051560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2606 %
Double Excitation Contribution : 5.7394 %
||T1||/||T2|| : 4.0526
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 | | -0.206435 |
| 1 3 | 2 1 | 26 | | 0.918329 |
| 1 3 | 3 1 | 27 | | -0.198906 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.050235 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.087297 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.080921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.194176
Printed all double excitations greater than 0.047914
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263326 7.165469
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263326 7.165456
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.070969479166934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4488 %
Double Excitation Contribution : 6.5512 %
||T1||/||T2|| : 3.7768
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 | | 0.929633 |
| 1 3 | 2 1 | 26 | | 0.208178 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.061392 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.057741 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.122984 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | 0.054993 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | 0.054610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.193338
Printed all double excitations greater than 0.051191
*******************************************************************************
--------------------------
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= 0.538117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2425498462 6.6001170556
2 0.4510290453 12.2731246415
3 0.5360052328 14.5854443278
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.091745295798944
@@ 3 2 -459.883266096721115
@@ 3 3 -459.798289909239713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4232 %
Double Excitation Contribution (+/-): 0.2192 % / 1.3576 %
||T1||/||T2|| : 7.9006
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 | | 0.938736 |
| 1 3 | 2 1 | 26 | | 0.259518 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.032457 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.053379 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | -0.026231 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | -0.026113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198417
Printed all double excitations greater than 0.025114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4695 %
Double Excitation Contribution (+/-): 0.3307 % / 1.1997 %
||T1||/||T2|| : 8.0212
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 | | -0.240792 |
| 1 3 | 2 1 | 26 | | 0.910570 |
| 1 3 | 3 1 | 27 | | -0.271270 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.025521 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.031936 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.042553 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.027102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024742
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5208 %
Double Excitation Contribution (+/-): 0.2721 % / 1.2072 %
||T1||/||T2|| : 8.1610
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 | | 0.257844 |
| 1 3 | 3 1 | 27 | | 0.947907 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.041788 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.030239 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.033267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024325
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= 0.536005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242549 6.600103
2 0.451026 12.273052
3 0.536004 14.585418
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.798290877879595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4232 %
Double Excitation Contribution (+/-): 0.2192 % / 1.3576 %
||T1||/||T2|| : 7.9006
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 | | 0.938739 |
| 1 3 | 2 1 | 26 | | 0.259509 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.032457 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.053379 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | -0.026231 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | -0.026113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198417
Printed all double excitations greater than 0.025114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4695 %
Double Excitation Contribution (+/-): 0.3307 % / 1.1997 %
||T1||/||T2|| : 8.0212
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 | | -0.240780 |
| 1 3 | 2 1 | 26 | | 0.910576 |
| 1 3 | 3 1 | 27 | | -0.271260 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.025521 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.031936 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.042553 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.027102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024742
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5208 %
Double Excitation Contribution (+/-): 0.2721 % / 1.2072 %
||T1||/||T2|| : 8.1610
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 | | 0.257829 |
| 1 3 | 3 1 | 27 | | 0.947912 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.041788 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.030239 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.033267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024325
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= 0.451026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242675 6.603515
2 0.451089 12.274761
Converged root to diff. -0.000063 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.883205978024989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4335 %
Double Excitation Contribution (+/-): 0.2177 % / 1.3488 %
||T1||/||T2|| : 7.9271
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 | | 0.938845 |
| 1 3 | 2 1 | 26 | | 0.259356 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.032292 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.053045 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | -0.026134 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | -0.026032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198427
Printed all double excitations greater than 0.025032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4818 %
Double Excitation Contribution (+/-): 0.3271 % / 1.1911 %
||T1||/||T2|| : 8.0540
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 | | -0.240669 |
| 1 3 | 2 1 | 26 | | 0.910690 |
| 1 3 | 3 1 | 27 | | -0.271210 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.025376 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.031653 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.042274 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.026982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198476
Printed all double excitations greater than 0.024643
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242963 6.611353
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242963 6.611354
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.091332361380580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4561 %
Double Excitation Contribution (+/-): 0.2148 % / 1.3291 %
||T1||/||T2|| : 7.9856
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 | | 0.939057 |
| 1 3 | 2 1 | 26 | | 0.259067 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.031961 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.052262 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | -0.025883 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | -0.025836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198450
Printed all double excitations greater than 0.024851
*******************************************************************************
--------------------------
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= 0.640774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5988151780 16.2945898783
2 0.6006089181 16.3434000291
3 0.6396292357 17.4051968855
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.735479964057845
@@ 4 2 -459.733686223967311
@@ 4 3 -459.694665906286730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9355 %
Double Excitation Contribution : 5.0645 %
||T1||/||T2|| : 4.3296
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 | | 0.681889 |
| 3 2 | 1 1 | 9 | | 0.681889 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.059622 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.050039 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.050039 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.059622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.194870
Printed all double excitations greater than 0.045009
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3674 %
Double Excitation Contribution : 4.6326 %
||T1||/||T2|| : 4.5372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.677518 |
| 3 2 | 1 1 | 9 | | 0.677518 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.047133 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.047133 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.047133 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.047133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.195313
Printed all double excitations greater than 0.043047
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2897 %
Double Excitation Contribution : 4.7103 %
||T1||/||T2|| : 4.4978
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 | | 0.675489 |
| 3 2 | 2 1 | 10 | | -0.675490 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.010179 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.010179 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.011373 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.011373 |
| 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | 0.009655 |
| 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | -0.009655 |
| 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | -0.014197 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.018952 |
| 4 2 2 1 | 1 3 1 2 | 21 13 | 561 | 0.012127 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.041470 |
| 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | -0.017758 |
| 1 2 3 1 | 7 2 1 1 | 31 2 | 76 | 0.009532 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.041470 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.009532 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.011881 |
| 1 2 3 1 | 9 2 1 2 | 33 12 | 528 | 0.017847 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | 0.011881 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | 0.017847 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.041470 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | -0.011881 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.009532 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | -0.017847 |
| 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | 0.014197 |
| 3 1 1 2 | 3 5 2 1 | 13 25 | 1093 | -0.012127 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.018952 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.041470 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | -0.011881 |
| 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | 0.017758 |
| 3 1 1 2 | 2 15 1 1 | 2 35 | 1532 | 0.009532 |
| 3 1 1 2 | 2 17 2 1 | 12 37 | 1632 | 0.017847 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.037207 |
| 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.015921 |
| 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | 0.016594 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | 0.037207 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.015921 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | 0.016594 |
| 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | 0.010776 |
| 1 1 3 2 | 5 1 1 1 | 29 21 | 929 | 0.008811 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | 0.037207 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.037207 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.015921 |
| 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.015921 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | 0.016594 |
| 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | -0.016594 |
| 1 1 3 2 | 3 9 1 1 | 27 29 | 1287 | 0.010776 |
| 1 1 3 2 | 5 9 1 1 | 29 29 | 1289 | 0.008811 |
| 1 1 3 2 | 1 11 1 1 | 25 31 | 1375 | 0.010776 |
| 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | -0.010776 |
| 1 1 3 2 | 1 13 1 1 | 25 33 | 1465 | 0.008811 |
| 1 1 3 2 | 18 13 1 1 | 42 33 | 1482 | -0.008811 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | 0.011302 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.012041 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.012229 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.028114 |
| 4 1 1 1 | 4 21 1 1 | 4 21 | 2589 | -0.013196 |
| 4 1 1 1 | 4 1 1 2 | 4 22 | 2617 | 0.011302 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | 0.014357 |
| 4 1 1 1 | 1 4 1 2 | 1 25 | 2698 | -0.009620 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.015443 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.028114 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | -0.009477 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | 2545 | -0.009978 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.012041 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.032453 |
| 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | 0.012583 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.010321 |
| 3 1 2 1 | 8 1 1 2 | 16 22 | 2629 | -0.009322 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.016248 |
| 3 1 2 1 | 6 8 1 2 | 14 29 | 2823 | -0.009228 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.016248 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.012041 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.028114 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | 0.009477 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | -0.011302 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | -0.015350 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.015571 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | -0.020257 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.015853 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | -0.013368 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | -0.009477 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | 2611 | -0.011451 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.010563 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | 0.014509 |
| 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | 0.012583 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.016248 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | 0.028043 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.018939 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.016248 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.011172 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | 3165 | 0.009978 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.012041 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.012229 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | 0.015350 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.015571 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.028114 |
| 4 2 1 2 | 4 1 2 1 | 8 43 | 3209 | 0.013196 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | 3231 | 0.011451 |
| 4 2 1 2 | 4 2 2 1 | 8 44 | 3237 | 0.011302 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.010321 |
| 4 2 1 2 | 2 3 1 1 | 2 45 | 3259 | 0.009322 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.016248 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.010563 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | -0.028043 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.018939 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | -0.014357 |
| 4 2 1 2 | 4 9 2 1 | 8 51 | 3433 | 0.009228 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | -0.014509 |
| 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | -0.012583 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | 0.020257 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.015853 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.013368 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | -0.009477 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.016248 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.032453 |
| 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | -0.012583 |
| 2 2 3 2 | 5 4 1 1 | 23 46 | 3308 | 0.009620 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.015443 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.016248 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.016248 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.011172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195233
Printed all double excitations greater than 0.008681
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= 0.639629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598816 16.294617
2 0.600610 16.343419
3 0.639630 17.405218
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.694665132730620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9355 %
Double Excitation Contribution : 5.0645 %
||T1||/||T2|| : 4.3296
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 | | 0.681889 |
| 3 2 | 1 1 | 9 | | 0.681889 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.059622 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.050039 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.050039 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.059622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.194870
Printed all double excitations greater than 0.045009
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3674 %
Double Excitation Contribution : 4.6326 %
||T1||/||T2|| : 4.5372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.677518 |
| 3 2 | 1 1 | 9 | | 0.677518 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.047133 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.047133 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.047133 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.047133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.195313
Printed all double excitations greater than 0.043047
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2897 %
Double Excitation Contribution : 4.7103 %
||T1||/||T2|| : 4.4978
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 | | 0.675489 |
| 3 2 | 2 1 | 10 | | -0.675490 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.010179 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.010179 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.011373 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.011373 |
| 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | 0.009655 |
| 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | -0.009655 |
| 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | -0.014197 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.018952 |
| 4 2 2 1 | 1 3 1 2 | 21 13 | 561 | 0.012127 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.041470 |
| 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | -0.017758 |
| 1 2 3 1 | 7 2 1 1 | 31 2 | 76 | 0.009532 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.041470 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.009532 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.011881 |
| 1 2 3 1 | 9 2 1 2 | 33 12 | 528 | 0.017847 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | 0.011881 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | 0.017847 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.041470 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | -0.011881 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.009532 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | -0.017847 |
| 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | 0.014197 |
| 3 1 1 2 | 3 5 2 1 | 13 25 | 1093 | -0.012127 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.018952 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.041470 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | -0.011881 |
| 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | 0.017758 |
| 3 1 1 2 | 2 15 1 1 | 2 35 | 1532 | 0.009532 |
| 3 1 1 2 | 2 17 2 1 | 12 37 | 1632 | 0.017847 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.037207 |
| 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.015921 |
| 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | 0.016594 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | 0.037207 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.015921 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | 0.016594 |
| 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | 0.010776 |
| 1 1 3 2 | 5 1 1 1 | 29 21 | 929 | 0.008811 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | 0.037207 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.037207 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.015921 |
| 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.015921 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | 0.016594 |
| 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | -0.016594 |
| 1 1 3 2 | 3 9 1 1 | 27 29 | 1287 | 0.010776 |
| 1 1 3 2 | 5 9 1 1 | 29 29 | 1289 | 0.008811 |
| 1 1 3 2 | 1 11 1 1 | 25 31 | 1375 | 0.010776 |
| 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | -0.010776 |
| 1 1 3 2 | 1 13 1 1 | 25 33 | 1465 | 0.008811 |
| 1 1 3 2 | 18 13 1 1 | 42 33 | 1482 | -0.008811 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | 0.011302 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.012041 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.012229 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.028114 |
| 4 1 1 1 | 4 21 1 1 | 4 21 | 2589 | -0.013196 |
| 4 1 1 1 | 4 1 1 2 | 4 22 | 2617 | 0.011302 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | 0.014357 |
| 4 1 1 1 | 1 4 1 2 | 1 25 | 2698 | -0.009620 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.015443 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.028114 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | -0.009477 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | 2545 | -0.009978 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.012041 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.032453 |
| 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | 0.012583 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.010321 |
| 3 1 2 1 | 8 1 1 2 | 16 22 | 2629 | -0.009322 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.016248 |
| 3 1 2 1 | 6 8 1 2 | 14 29 | 2823 | -0.009228 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.016248 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.012041 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.028114 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | 0.009477 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | -0.011302 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | -0.015350 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.015571 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | -0.020257 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.015853 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | -0.013368 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | -0.009477 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | 2611 | -0.011451 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.010563 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | 0.014509 |
| 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | 0.012583 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.016248 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | 0.028043 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.018939 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.016248 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.011172 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | 3165 | 0.009978 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.012041 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.012229 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | 0.015350 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.015571 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.028114 |
| 4 2 1 2 | 4 1 2 1 | 8 43 | 3209 | 0.013196 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | 3231 | 0.011451 |
| 4 2 1 2 | 4 2 2 1 | 8 44 | 3237 | 0.011302 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.010321 |
| 4 2 1 2 | 2 3 1 1 | 2 45 | 3259 | 0.009322 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.016248 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.010563 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | -0.028043 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.018939 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | -0.014357 |
| 4 2 1 2 | 4 9 2 1 | 8 51 | 3433 | 0.009228 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | -0.014509 |
| 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | -0.012583 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | 0.020257 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.015853 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.013368 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | -0.009477 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.016248 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.032453 |
| 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | -0.012583 |
| 2 2 3 2 | 5 4 1 1 | 23 46 | 3308 | 0.009620 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.015443 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.016248 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.016248 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.011172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195233
Printed all double excitations greater than 0.008681
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= 0.600610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598864 16.295924
2 0.600649 16.344491
Converged root to diff. -0.000039 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.733646136916150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9580 %
Double Excitation Contribution : 5.0420 %
||T1||/||T2|| : 4.3398
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 | | 0.681970 |
| 3 2 | 1 1 | 9 | | 0.681970 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.059566 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049967 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049967 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.059566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.194893
Printed all double excitations greater than 0.044909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3766 %
Double Excitation Contribution : 4.6234 %
||T1||/||T2|| : 4.5419
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 | | -0.677551 |
| 3 2 | 1 1 | 9 | | 0.677551 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.047061 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.047061 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.047061 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.047061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.195322
Printed all double excitations greater than 0.043004
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.598864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598866 16.295964
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.735429456866541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9580 %
Double Excitation Contribution : 5.0420 %
||T1||/||T2|| : 4.3398
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 | | 0.681970 |
| 3 2 | 1 1 | 9 | | 0.681970 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.059566 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049967 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049967 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.059566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.194893
Printed all double excitations greater than 0.044909
*******************************************************************************
--------------------------
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= 0.615645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5803833660 15.7930347620
2 0.6018274889 16.3765590296
3 0.6148500503 16.7309209498
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.753911775994368
@@ 4 2 -459.732467653083177
@@ 4 3 -459.719445091738521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8548 %
Double Excitation Contribution (+/-): 0.2089 % / 0.9363 %
||T1||/||T2|| : 9.2909
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 | | 0.685332 |
| 3 2 | 1 1 | 9 | | 0.685332 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.022253 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.022253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198851
Printed all double excitations greater than 0.021403
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1926 %
Double Excitation Contribution (+/-): 0.2293 % / 1.5780 %
||T1||/||T2|| : 7.3708
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 | | 0.691006 |
| 3 2 | 1 1 | 9 | | -0.691006 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.049646 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028733 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198184
Printed all double excitations greater than 0.026888
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8794 %
Double Excitation Contribution (+/-): 0.1736 % / 0.9470 %
||T1||/||T2|| : 9.3937
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 | | 0.680991 |
| 3 2 | 2 1 | 10 | | 0.680991 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.005042 |
| 3 2 1 1 | 2 1 2 1 | 12 1 | (-) 12 | 0.004252 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | 0.005042 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.006309 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | (-) 496 | -0.004252 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.006309 |
| 4 2 2 1 | 1 1 1 1 | 21 1 | (-) 21 | 0.004826 |
| 4 2 2 1 | 1 2 1 1 | 21 2 | (-) 66 | -0.006599 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | -0.005488 |
| 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | -0.012647 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | -0.005945 |
| 4 2 2 1 | 1 3 1 2 | 21 13 | (-) 561 | -0.007511 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | (-) 70 | 0.009866 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | 0.006149 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.020986 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | 0.004810 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | (-) 520 | -0.004430 |
| 1 2 3 1 | 2 2 1 2 | 26 12 | (-) 521 | 0.004811 |
| 1 2 3 1 | 5 2 1 2 | 29 12 | (-) 524 | -0.004910 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | 0.005519 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | 0.008348 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | 0.006149 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.020986 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | -0.005519 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | -0.004810 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | -0.008348 |
| 3 1 1 2 | 1 5 1 1 | 1 25 | (-) 1081 | -0.004826 |
| 3 1 1 2 | 2 5 1 1 | 2 25 | (-) 1082 | 0.006599 |
| 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | 0.012647 |
| 3 1 1 2 | 3 5 2 1 | 13 25 | (-) 1093 | 0.007511 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | 0.005488 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | 0.005945 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | (-) 1262 | 0.009866 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | (-) 1272 | -0.004430 |
| 3 1 1 2 | 2 10 2 1 | 12 30 | (-) 1317 | -0.004811 |
| 3 1 1 2 | 2 13 2 1 | 12 33 | (-) 1452 | 0.004910 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | (-) 921 | -0.004579 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | -0.005622 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | -0.021124 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | (-) 1282 | -0.008750 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | -0.009096 |
| 4 1 2 2 | 2 17 1 1 | 22 37 | (+) 1642 | 0.004448 |
| 1 1 3 2 | 9 1 1 1 | 33 21 | (-) 933 | -0.005144 |
| 1 1 3 2 | 1 3 1 1 | 25 23 | (-) 1015 | 0.004419 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | -0.021124 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | (-) 1122 | 0.004579 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | (-) 1150 | -0.008750 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | -0.009096 |
| 1 1 3 2 | 3 9 1 1 | 27 29 | (-) 1287 | -0.005606 |
| 1 1 3 2 | 5 9 1 1 | 29 29 | (-) 1289 | -0.004447 |
| 1 1 3 2 | 20 9 1 1 | 44 29 | (-) 1304 | 0.004419 |
| 1 1 3 2 | 1 11 1 1 | 25 31 | (-) 1375 | -0.005606 |
| 1 1 3 2 | 1 13 1 1 | 25 33 | (-) 1465 | -0.004447 |
| 1 1 3 2 | 18 17 1 1 | 42 37 | (-) 1662 | -0.005144 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.005713 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (+) 2588 | 0.007545 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.014774 |
| 4 1 1 1 | 4 21 1 1 | 4 21 | (-) 2589 | -0.006702 |
| 4 1 1 1 | 4 1 1 2 | 4 22 | (-) 2617 | 0.005620 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | (-) 2670 | 0.006938 |
| 4 1 1 1 | 1 4 1 2 | 1 25 | (-) 2698 | -0.005178 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.005548 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | -0.005420 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | -0.005375 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | 0.004763 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | -0.005017 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | 0.016089 |
| 3 1 2 1 | 6 1 1 2 | 14 22 | (-) 2627 | 0.004557 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.005723 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | -0.005375 |
| 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | -0.005017 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | -0.007828 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | -0.007960 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | (+) 2605 | 0.012328 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | -0.009662 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | 0.009208 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.007760 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.006047 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | -0.006596 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | (-) 2609 | -0.005010 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | (+) 2611 | 0.004306 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | (-) 2611 | -0.005872 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | 0.007172 |
| 2 1 3 1 | 6 1 1 2 | 24 22 | (-) 2637 | 0.005962 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.004845 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.008289 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | -0.006922 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | 0.013530 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | -0.004739 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | 0.009171 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | -0.005420 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.005713 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | -0.007828 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | -0.007960 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (+) 3208 | -0.007545 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | -0.014774 |
| 4 2 1 2 | 4 1 2 1 | 8 43 | (-) 3209 | -0.006702 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | (+) 3231 | 0.004306 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | (-) 3231 | -0.005872 |
| 4 2 1 2 | 4 2 2 1 | 8 44 | (-) 3237 | -0.005620 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.005723 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | -0.006922 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | 0.013530 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | -0.004739 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | 0.009171 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | (-) 3290 | 0.006938 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | -0.004763 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | 0.007172 |
| 3 2 2 2 | 10 2 1 1 | 18 44 | (-) 3247 | 0.005962 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | (+) 3225 | 0.012328 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | -0.009662 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | 0.009208 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.007760 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.006047 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.006596 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | (-) 3229 | 0.005010 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.008289 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | 0.016089 |
| 2 2 3 2 | 10 2 1 1 | 28 44 | (-) 3257 | 0.004557 |
| 2 2 3 2 | 5 4 1 1 | 23 46 | (-) 3308 | -0.005178 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.004845 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.005548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.198876
Printed all double excitations greater than 0.004234
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= 0.614850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580383 15.793032
2 0.601827 16.376555
3 0.614850 16.730921
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.719445076352713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8548 %
Double Excitation Contribution (+/-): 0.2089 % / 0.9363 %
||T1||/||T2|| : 9.2909
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 | | 0.685331 |
| 3 2 | 1 1 | 9 | | 0.685331 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.022253 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.022253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198851
Printed all double excitations greater than 0.021403
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1926 %
Double Excitation Contribution (+/-): 0.2293 % / 1.5780 %
||T1||/||T2|| : 7.3708
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 | | 0.691006 |
| 3 2 | 1 1 | 9 | | -0.691006 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.049646 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028733 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198184
Printed all double excitations greater than 0.026888
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8794 %
Double Excitation Contribution (+/-): 0.1736 % / 0.9470 %
||T1||/||T2|| : 9.3937
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 | | 0.680992 |
| 3 2 | 2 1 | 10 | | 0.680992 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.005042 |
| 3 2 1 1 | 2 1 2 1 | 12 1 | (-) 12 | 0.004252 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | 0.005042 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.006309 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | (-) 496 | -0.004252 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.006309 |
| 4 2 2 1 | 1 1 1 1 | 21 1 | (-) 21 | 0.004826 |
| 4 2 2 1 | 1 2 1 1 | 21 2 | (-) 66 | -0.006599 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | -0.005488 |
| 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | -0.012647 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | -0.005945 |
| 4 2 2 1 | 1 3 1 2 | 21 13 | (-) 561 | -0.007511 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | (-) 70 | 0.009866 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | 0.006149 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.020986 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | 0.004810 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | (-) 520 | -0.004430 |
| 1 2 3 1 | 2 2 1 2 | 26 12 | (-) 521 | 0.004811 |
| 1 2 3 1 | 5 2 1 2 | 29 12 | (-) 524 | -0.004910 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | 0.005519 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | 0.008348 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | 0.006149 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.020986 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | -0.005519 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | -0.004810 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | -0.008348 |
| 3 1 1 2 | 1 5 1 1 | 1 25 | (-) 1081 | -0.004826 |
| 3 1 1 2 | 2 5 1 1 | 2 25 | (-) 1082 | 0.006599 |
| 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | 0.012647 |
| 3 1 1 2 | 3 5 2 1 | 13 25 | (-) 1093 | 0.007511 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | 0.005488 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | 0.005945 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | (-) 1262 | 0.009866 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | (-) 1272 | -0.004430 |
| 3 1 1 2 | 2 10 2 1 | 12 30 | (-) 1317 | -0.004811 |
| 3 1 1 2 | 2 13 2 1 | 12 33 | (-) 1452 | 0.004910 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | (-) 921 | -0.004579 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | -0.005622 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | -0.021124 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | (-) 1282 | -0.008750 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | -0.009096 |
| 4 1 2 2 | 2 17 1 1 | 22 37 | (+) 1642 | 0.004448 |
| 1 1 3 2 | 9 1 1 1 | 33 21 | (-) 933 | -0.005144 |
| 1 1 3 2 | 1 3 1 1 | 25 23 | (-) 1015 | 0.004419 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | -0.021124 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | (-) 1122 | 0.004579 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | (-) 1150 | -0.008750 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | -0.009096 |
| 1 1 3 2 | 3 9 1 1 | 27 29 | (-) 1287 | -0.005606 |
| 1 1 3 2 | 5 9 1 1 | 29 29 | (-) 1289 | -0.004447 |
| 1 1 3 2 | 20 9 1 1 | 44 29 | (-) 1304 | 0.004419 |
| 1 1 3 2 | 1 11 1 1 | 25 31 | (-) 1375 | -0.005606 |
| 1 1 3 2 | 1 13 1 1 | 25 33 | (-) 1465 | -0.004447 |
| 1 1 3 2 | 18 17 1 1 | 42 37 | (-) 1662 | -0.005144 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.005713 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (+) 2588 | 0.007545 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.014774 |
| 4 1 1 1 | 4 21 1 1 | 4 21 | (-) 2589 | -0.006702 |
| 4 1 1 1 | 4 1 1 2 | 4 22 | (-) 2617 | 0.005620 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | (-) 2670 | 0.006938 |
| 4 1 1 1 | 1 4 1 2 | 1 25 | (-) 2698 | -0.005178 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.005548 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | -0.005420 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | -0.005375 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | 0.004763 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | -0.005017 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | 0.016089 |
| 3 1 2 1 | 6 1 1 2 | 14 22 | (-) 2627 | 0.004557 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.005723 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | -0.005375 |
| 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | -0.005017 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | -0.007828 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | -0.007960 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | (+) 2605 | 0.012328 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | -0.009662 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | 0.009208 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.007760 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.006047 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | -0.006596 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | (-) 2609 | -0.005010 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | (+) 2611 | 0.004306 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | (-) 2611 | -0.005872 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | 0.007172 |
| 2 1 3 1 | 6 1 1 2 | 24 22 | (-) 2637 | 0.005962 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.004845 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.008289 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | -0.006922 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | 0.013530 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | -0.004739 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | 0.009171 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | -0.005420 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.005713 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | -0.007828 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | -0.007960 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (+) 3208 | -0.007545 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | -0.014774 |
| 4 2 1 2 | 4 1 2 1 | 8 43 | (-) 3209 | -0.006702 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | (+) 3231 | 0.004306 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | (-) 3231 | -0.005872 |
| 4 2 1 2 | 4 2 2 1 | 8 44 | (-) 3237 | -0.005620 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.005723 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | -0.006922 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | 0.013530 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | -0.004739 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | 0.009171 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | (-) 3290 | 0.006938 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | -0.004763 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | 0.007172 |
| 3 2 2 2 | 10 2 1 1 | 18 44 | (-) 3247 | 0.005962 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | (+) 3225 | 0.012328 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | -0.009662 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | 0.009208 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.007760 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.006047 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.006596 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | (-) 3229 | 0.005010 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.008289 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | 0.016089 |
| 2 2 3 2 | 10 2 1 1 | 28 44 | (-) 3257 | 0.004557 |
| 2 2 3 2 | 5 4 1 1 | 23 46 | (-) 3308 | -0.005178 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.004845 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.005548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.198876
Printed all double excitations greater than 0.004234
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= 0.601827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580396 15.793366
2 0.601846 16.377059
Converged root to diff. -0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.732449274260432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8556 %
Double Excitation Contribution (+/-): 0.2087 % / 0.9357 %
||T1||/||T2|| : 9.2941
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 | | 0.685334 |
| 3 2 | 1 1 | 9 | | 0.685334 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.022245 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.022245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2040 %
Double Excitation Contribution (+/-): 0.2291 % / 1.5668 %
||T1||/||T2|| : 7.3946
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 | | 0.691050 |
| 3 2 | 1 1 | 9 | | -0.691050 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.048902 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028722 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198196
Printed all double excitations greater than 0.026803
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.580396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580393 15.793302
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.753901948274233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8556 %
Double Excitation Contribution (+/-): 0.2087 % / 0.9357 %
||T1||/||T2|| : 9.2941
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 | | 0.685334 |
| 3 2 | 1 1 | 9 | | 0.685334 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.022245 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.022245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021395
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.1007003724
Total MP2 energy: -460.3058038619
Total CC2 energy: -460.3064817836
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4436831 | 12.07323 | 97377.194 | 97.08 |
| ^1A1 | 2 | 0.6064396 | 16.50206 | 133098.107 | 97.74 |
| ^1A1 | 3 | 0.6219340 | 16.92368 | 136498.729 | 97.02 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3319859 | 9.03379 | 72862.474 | 99.42 |
| ^3A1 | 2 | 0.5557194 | 15.12189 | 121966.314 | 99.47 |
| ^3A1 | 3 | 0.5671382 | 15.43262 | 124472.443 | 99.31 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2714445 | 7.38638 | 59575.178 | 96.56 |
| ^1B1 | 2 | 0.4773504 | 12.98937 | 104766.313 | 96.57 |
| ^1B1 | 3 | 0.5582453 | 15.19063 | 122520.678 | 97.05 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2480901 | 6.75088 | 54449.492 | 99.09 |
| ^3B1 | 2 | 0.4550455 | 12.38242 | 99870.942 | 99.00 |
| ^3B1 | 3 | 0.5418250 | 14.74381 | 118916.838 | 99.12 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2714445 | 7.38638 | 59575.178 | 96.56 |
| ^1B2 | 2 | 0.4773504 | 12.98937 | 104766.313 | 96.57 |
| ^1B2 | 3 | 0.5582453 | 15.19063 | 122520.678 | 97.05 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2480901 | 6.75088 | 54449.492 | 99.09 |
| ^3B2 | 2 | 0.4550455 | 12.38242 | 99870.942 | 99.00 |
| ^3B2 | 3 | 0.5418250 | 14.74381 | 118916.838 | 99.12 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6064398 | 16.50207 | 133098.159 | 97.34 |
| ^1A2 | 2 | 0.6085339 | 16.55905 | 133557.755 | 97.46 |
| ^1A2 | 3 | 0.6484004 | 17.64387 | 142307.431 | 97.54 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5856901 | 15.93744 | 128544.121 | 99.30 |
| ^3A2 | 2 | 0.6104209 | 16.61040 | 133971.896 | 99.19 |
| ^3A2 | 3 | 0.6203930 | 16.88175 | 136160.518 | 99.37 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8627986376
2 ^1A1 -459.7000421793
3 ^1A1 -459.6845478064
1 ^3A1 -459.9744959200
2 ^3A1 -459.7507623642
3 ^3A1 -459.7393435993
1 ^1B1 -460.0350372978
2 ^1B1 -459.8291313350
3 ^1B1 -459.7482364956
1 ^3B1 -460.0583916427
2 ^3B1 -459.8514362850
3 ^3B1 -459.7646567988
1 ^1B2 -460.0350372978
2 ^1B2 -459.8291313350
3 ^1B2 -459.7482364956
1 ^3B2 -460.0583916427
2 ^3B2 -459.8514362850
3 ^3B2 -459.7646567988
1 ^1A2 -459.7000419455
2 ^1A2 -459.6979478696
3 ^1A2 -459.6580814150
1 ^3A2 -459.7207916692
2 ^3A2 -459.6960609066
3 ^3A2 -459.6860888086
Total SCF energy: -460.1007003724
Total RSTAR energy: -460.3064817836
Total CCSD energy: -460.3261576131
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4404777 | 11.98601 | 96673.678 | 95.54 |
| ^1A1 | 2 | 0.6008342 | 16.34953 | 131867.868 | 96.45 |
| ^1A1 | 3 | 0.6163242 | 16.77104 | 135267.533 | 95.21 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3295046 | 8.96628 | 72317.892 | 99.19 |
| ^3A1 | 2 | 0.5534109 | 15.05908 | 121459.662 | 99.25 |
| ^3A1 | 3 | 0.5643093 | 15.35564 | 123851.565 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2666367 | 7.25555 | 58520.001 | 94.49 |
| ^1B1 | 2 | 0.4738794 | 12.89491 | 104004.501 | 95.24 |
| ^1B1 | 3 | 0.5534272 | 15.05952 | 121463.231 | 95.71 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2451342 | 6.67044 | 53800.740 | 98.70 |
| ^3B1 | 2 | 0.4526612 | 12.31754 | 99347.655 | 98.77 |
| ^3B1 | 3 | 0.5381167 | 14.64290 | 118102.963 | 98.82 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2666367 | 7.25555 | 58520.001 | 94.49 |
| ^1B2 | 2 | 0.4738794 | 12.89491 | 104004.501 | 95.24 |
| ^1B2 | 3 | 0.5534272 | 15.05952 | 121463.231 | 95.71 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2451342 | 6.67044 | 53800.740 | 98.70 |
| ^3B2 | 2 | 0.4526612 | 12.31754 | 99347.655 | 98.77 |
| ^3B2 | 3 | 0.5381167 | 14.64290 | 118102.963 | 98.82 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6008342 | 16.34953 | 131867.874 | 95.83 |
| ^1A2 | 2 | 0.6024498 | 16.39349 | 132222.444 | 96.02 |
| ^1A2 | 3 | 0.6407743 | 17.43635 | 140633.695 | 95.90 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5818640 | 15.83332 | 127704.385 | 99.02 |
| ^3A2 | 2 | 0.6037012 | 16.42754 | 132497.089 | 98.77 |
| ^3A2 | 3 | 0.6156447 | 16.75254 | 135118.385 | 99.04 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8856799230
2 ^1A1 -459.7253233934
3 ^1A1 -459.7098333776
1 ^3A1 -459.9966530508
2 ^3A1 -459.7727466683
3 ^3A1 -459.7618483541
1 ^1B1 -460.0595208689
2 ^1B1 -459.8522782358
3 ^1B1 -459.7727304088
1 ^3B1 -460.0810234019
2 ^3B1 -459.8734963854
3 ^3B1 -459.7880409147
1 ^1B2 -460.0595208689
2 ^1B2 -459.8522782358
3 ^1B2 -459.7727304088
1 ^3B2 -460.0810234019
2 ^3B2 -459.8734963854
3 ^3B2 -459.7880409147
1 ^1A2 -459.7253233650
2 ^1A2 -459.7237078240
3 ^1A2 -459.6853833448
1 ^3A2 -459.7442936185
2 ^3A2 -459.7224564510
3 ^3A2 -459.7105129480
Total SCF energy: -460.1007003724
Total RSTAR energy: -460.3261576131
Total CC3 energy: -460.3342951420
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4378408 | 11.91425 | 96094.944 | 94.77 |
| ^1A1 | 2 | 0.5988676 | 16.29602 | 131436.234 | 95.72 |
| ^1A1 | 3 | 0.6141311 | 16.71136 | 134786.191 | 94.11 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3295030 | 8.96623 | 72317.548 | 99.07 |
| ^3A1 | 2 | 0.5525209 | 15.03486 | 121264.318 | 99.13 |
| ^3A1 | 3 | 0.5631673 | 15.32456 | 123600.928 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2633257 | 7.16546 | 57793.302 | 93.45 |
| ^1B1 | 2 | 0.4715809 | 12.83237 | 103500.036 | 94.26 |
| ^1B1 | 3 | 0.5510220 | 14.99407 | 120935.349 | 94.89 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2429628 | 6.61135 | 53324.166 | 98.46 |
| ^3B1 | 2 | 0.4510892 | 12.27476 | 99002.627 | 98.48 |
| ^3B1 | 3 | 0.5360043 | 14.58542 | 117639.337 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2633257 | 7.16546 | 57793.302 | 93.45 |
| ^1B2 | 2 | 0.4715809 | 12.83237 | 103500.036 | 94.26 |
| ^1B2 | 3 | 0.5510220 | 14.99407 | 120935.349 | 94.89 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2429628 | 6.61135 | 53324.166 | 98.46 |
| ^3B2 | 2 | 0.4510892 | 12.27476 | 99002.627 | 98.48 |
| ^3B2 | 3 | 0.5360043 | 14.58542 | 117639.337 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5988657 | 16.29596 | 131435.824 | 94.96 |
| ^1A2 | 2 | 0.6006490 | 16.34449 | 131827.218 | 95.38 |
| ^1A2 | 3 | 0.6396300 | 17.40522 | 140382.559 | 95.29 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5803932 | 15.79330 | 127381.581 | 98.86 |
| ^3A2 | 2 | 0.6018459 | 16.37706 | 132089.899 | 98.20 |
| ^3A2 | 3 | 0.6148501 | 16.73092 | 134943.990 | 98.88 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8964543548
2 ^1A1 -459.7354275899
3 ^1A1 -459.7201640627
1 ^3A1 -460.0047921438
2 ^3A1 -459.7817742512
3 ^3A1 -459.7711278732
1 ^1B1 -460.0709694792
2 ^1B1 -459.8627142766
3 ^1B1 -459.7832731427
1 ^3B1 -460.0913323614
2 ^3B1 -459.8832059780
3 ^3B1 -459.7982908779
1 ^1B2 -460.0709694792
2 ^1B2 -459.8627142766
3 ^1B2 -459.7832731427
1 ^3B2 -460.0913323614
2 ^3B2 -459.8832059780
3 ^3B2 -459.7982908779
1 ^1A2 -459.7354294569
2 ^1A2 -459.7336461369
3 ^1A2 -459.6946651327
1 ^3A2 -459.7539019483
2 ^3A2 -459.7324492743
3 ^3A2 -459.7194450764
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 940.647 259.151
Date and time (Linux) : Thu Jan 16 08:42:52 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 15 minutes 41 seconds
Total wall time used in DALTON: 4 minutes 19 seconds
Date and time (Linux) : Thu Jan 16 08:42:52 2020
Host name : nazare094.cluster
Reference in New Issue Copy Permalink