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BSE-PES/Data/diatomics/HCl/DZ/hcl_hcl-11.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 16 08:12:56 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 1.100
*******************************************************************
*********** 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-pVDZ"
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-pVDZ"
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 0.03081462 Isotope 1
1 : 0.00000000 0.00000000 -1.06918538 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-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 7 5 [4s1p|2s1p]
Cl 1 17.0000 42 19 [12s8p1d|4s3p1d]
----------------------------------------------------------------------
total: 2 18.0000 49 24
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.0691853845
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0308146155
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 0.582095 0.000000
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 1 0
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 0.582095
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.331920 0.000000 1.000000 0.000000
IC 0.331920 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1522593.97 MHz ( 50.788268 cm-1)
@ Nuclear repulsion energy : 15.454545454545 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 13 5 5 1
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H pz 5
4 Cl s 6
5 Cl s 7
6 Cl s 8
7 Cl s 9
8 Cl pz 12
9 Cl pz 15
10 Cl pz 18
11 Cl dxx 19
12 Cl dyy 22
13 Cl dzz 24
Symmetry B1 ( 2)
14 H px 3
15 Cl px 10
16 Cl px 13
17 Cl px 16
18 Cl dxz 21
Symmetry B2 ( 3)
19 H py 4
20 Cl py 11
21 Cl py 14
22 Cl py 17
23 Cl dyz 23
Symmetry A2 ( 4)
24 Cl dxy 20
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -0.54533692 -1.38610810 -4.62355896
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 10804 ( 23.9% )
HERMIT - Megabytes written: 0.131
Total CPU time used in HERMIT: 0.08 seconds
Total wall time used in HERMIT: 0.05 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
-104.885852 -10.739235 -8.078860 -2.668779 -0.611929
-0.237299 -0.222224 -0.025673 -0.006296
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 08:12:56 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 24 | 13 5 5 1
@ Number of basis functions 24 | 13 5 5 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -458.170556957 2.62D+00 -4.58D+02 5 2 2 0
Virial theorem: -V/T = 1.996144
@ MULPOP H 0.22; Cl -0.22;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -458.541696423 4.49D-01 -3.71D-01 5 2 2 0
Virial theorem: -V/T = 1.988147
@ MULPOP H -0.94; Cl 0.94;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -458.558047715 1.16D-01 -1.64D-02 5 2 2 0
Virial theorem: -V/T = 1.989424
@ MULPOP H -0.96; Cl 0.96;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -458.559532584 1.98D-02 -1.48D-03 5 2 2 0
Virial theorem: -V/T = 1.989259
@ MULPOP H -0.96; Cl 0.96;
-----------------------------------------------------------------------------
@ 5 -458.559588379 2.78D-03 -5.58D-05 5 2 2 0
Virial theorem: -V/T = 1.989237
@ MULPOP H -0.96; Cl 0.96;
-----------------------------------------------------------------------------
@ 6 -458.559589445 4.21D-04 -1.07D-06 5 2 2 0
Virial theorem: -V/T = 1.989243
@ MULPOP H -0.96; Cl 0.96;
-----------------------------------------------------------------------------
@ 7 -458.559589464 9.77D-05 -1.93D-08 5 2 2 0
Virial theorem: -V/T = 1.989242
@ MULPOP H -0.96; Cl 0.96;
-----------------------------------------------------------------------------
@ 8 -458.559589465 1.42D-05 -1.09D-09 5 2 2 0
Virial theorem: -V/T = 1.989242
@ MULPOP H -0.96; Cl 0.96;
-----------------------------------------------------------------------------
@ 9 -458.559589465 3.95D-07 -2.61D-11 5 2 2 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -458.559589465306 3.95D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Number of electrons : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.83641485 -10.64796765 -8.14800401 -1.32707015 -0.70456446
0.21332270 0.49609990 0.79533646 0.96082051 1.18935542
2.14549736 3.42982716 5.81676394
2 B1 -8.08030670 -0.49973771 0.71242637 0.90227329 2.24381043
3 B2 -8.08030670 -0.49973771 0.71242637 0.90227329 2.24381043
4 A2 0.96082051
E(LUMO) : 0.21332270 au (symmetry 1)
- E(HOMO) : -0.49973771 au (symmetry 3)
------------------------------------------
gap : 0.71306041 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.019 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -458.559589465306
@ Nuclear repulsion: 15.454545454545
@ Electronic energy: -474.014134919851
@ Final gradient norm: 0.000000394821
Date and time (Linux) : Thu Jan 16 08:12:56 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 -0.0004 -0.0733 -0.1441 1.3278 1.0639 0.2924 1.5846
2 H :s 0.0001 0.0308 0.0694 -0.5640 -0.4787 -3.1665 0.5860
3 H :pz -0.0001 -0.0139 -0.0254 0.1521 0.0955 0.0169 -0.1011
4 Cl :s 1.0000 0.0041 0.0079 -0.0467 -0.0317 -0.0516 0.0106
5 Cl :s 0.0004 -0.9743 0.0908 -0.3246 -0.2208 -0.3105 0.0539
6 Cl :s 0.0009 0.0362 0.0892 0.3353 -0.7980 -0.1927 -0.0638
7 Cl :s 0.0002 -0.0126 -0.0330 -0.1290 -0.1594 2.7990 -1.8140
8 Cl :pz -0.0002 0.0302 0.9826 0.1339 0.0979 0.0233 0.0073
9 Cl :pz -0.0001 -0.0239 -0.0505 -0.0436 -0.6311 -0.0214 -0.3474
10 Cl :pz -0.0000 0.0059 0.0158 0.1012 0.1201 -0.6648 1.7814
11 Cl :dxx -0.0003 0.0013 -0.0023 0.0093 -0.0046 -0.0674 -0.0830
12 Cl :dyy -0.0003 0.0013 -0.0023 0.0093 -0.0046 -0.0674 -0.0830
13 Cl :dzz -0.0002 0.0040 0.0032 0.0240 0.0373 -0.0303 0.1303
Orbital 8 9 10 11 12 13
1 H :s -0.9621 -0.0000 -0.6540 -1.4245 -0.7908 14.6055
2 H :s -0.3490 0.0000 -2.9112 0.0755 -1.6777 -7.3599
3 H :pz -0.1766 -0.0000 -0.3079 1.7470 -0.1973 2.4987
4 Cl :s -0.0612 0.0000 -0.1981 -0.2653 -0.0459 -0.8581
5 Cl :s -0.3683 0.0000 -1.3010 -1.7753 0.3808 -5.8480
6 Cl :s -0.9091 0.0000 -3.0367 -3.4123 3.3006 -11.4059
7 Cl :s 2.8417 0.0000 7.4597 3.4963 3.4784 5.2303
8 Cl :pz -0.2217 -0.0000 -0.0047 0.0439 -0.0550 1.7884
9 Cl :pz -1.5393 -0.0000 0.4115 -0.6560 -0.0459 6.6794
10 Cl :pz 1.0742 0.0000 -1.6533 -0.4951 -0.8330 -2.9067
11 Cl :dxx -0.0115 -0.5000 -0.3825 -0.0829 -1.2678 0.5764
12 Cl :dyy -0.0115 0.5000 -0.3825 -0.0829 -1.2678 0.5764
13 Cl :dzz -0.4625 -0.0000 0.0019 0.9328 -1.1553 -0.7218
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px -0.0011 -0.0430 0.1768 -0.1510 2.3885
2 Cl :px -0.9998 0.0059 0.1449 0.0799 -0.5593
3 Cl :px 0.0021 -0.9814 1.5527 0.5993 -2.4250
4 Cl :px 0.0000 0.0101 -1.9356 -0.5335 1.1128
5 Cl :dxz 0.0009 0.0204 -0.1124 0.8771 1.5597
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py -0.0011 -0.0430 0.1768 -0.1510 2.3885
2 Cl :py -0.9998 0.0059 0.1449 0.0799 -0.5593
3 Cl :py 0.0021 -0.9814 1.5527 0.5993 -2.4250
4 Cl :py 0.0000 0.0101 -1.9356 -0.5335 1.1128
5 Cl :dyz 0.0009 0.0204 -0.1124 0.8771 1.5597
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Cl :dxy 1.0000
Total CPU time used in SIRIUS : 0.04 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Thu Jan 16 08:12:56 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster MP2 energy : -458.7127942873308371
Iter. 1: Coupled cluster CC2 energy : -458.7127932067151619
Iter. 2: Coupled cluster CC2 energy : -458.7131391976909072
Iter. 3: Coupled cluster CC2 energy : -458.7131496600592300
Iter. 4: Coupled cluster CC2 energy : -458.7131456033329755
Iter. 5: Coupled cluster CC2 energy : -458.7131457473383875
Iter. 6: Coupled cluster CC2 energy : -458.7131458193296112
Iter. 7: Coupled cluster CC2 energy : -458.7131458107528488
CC2 energy converged to within 0.10D-07 is -458.713145810753
Final 2-norm of the CC vector function: 8.02189454D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -458.5595894653
Total MP2 energy: -458.7127942873
Total CC2 energy: -458.7131458108
+--------------------------------------------+
! 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: 2705
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 50
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6156214694 16.7519123322
2 0.8244617268 22.4347448133
3 0.8465523488 23.0358612165
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.097524341337930
@@ 1 2 -457.888684083993212
@@ 1 3 -457.866593461972911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0091 %
Double Excitation Contribution : 2.9909 %
||T1||/||T2|| : 5.6952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.981847 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.066777 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.049847 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.052444 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.049847 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.052444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.196986
Printed all double excitations greater than 0.034588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8481 %
Double Excitation Contribution : 2.1519 %
||T1||/||T2|| : 6.7432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.895652 |
| 2 2 | 1 2 | 44 | | 0.257730 |
| 3 3 | 1 2 | 50 | | 0.257727 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.054370 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.031007 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.031007 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.031174 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.031174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.197836
Printed all double excitations greater than 0.029339
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7659 %
Double Excitation Contribution : 1.2341 %
||T1||/||T2|| : 8.9461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 44 | | -0.700241 |
| 3 3 | 1 2 | 50 | | 0.700243 |
+-----------------------------------------------------------------------------+
| 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | -0.024731 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | 0.024731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.022218
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 50
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6002806653 16.3344678164
2 0.7330829856 19.9482027794
3 0.7819085227 21.2768132292
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.112865145486978
@@ 1 2 -457.980062825135121
@@ 1 3 -457.931237288018963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1305 %
Double Excitation Contribution (+/-): 0.2108 % / 0.6588 %
||T1||/||T2|| : 10.6773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.981511 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.030180 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | -0.020043 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.024489 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.025586 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | -0.020043 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.024489 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.025586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.018650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6771 %
Double Excitation Contribution (+/-): 0.0842 % / 0.2388 %
||T1||/||T2|| : 17.5687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.789071 |
| 2 2 | 1 2 | 44 | | -0.405267 |
| 3 3 | 1 2 | 50 | | -0.405266 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.011451 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.013015 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.013015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199677
Printed all double excitations greater than 0.011365
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5957 %
Double Excitation Contribution (+/-): 0.1025 % / 0.3019 %
||T1||/||T2|| : 15.6946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.558318 |
| 2 2 | 1 2 | 44 | | 0.559863 |
| 3 3 | 1 2 | 50 | | 0.559825 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 26 25 | (-) 350 | -0.003469 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.005164 |
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.004021 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.007830 |
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | -0.006726 |
| 1 1 1 1 | 5 2 5 4 | 37 26 | (+) 692 | 0.003775 |
| 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | 0.003046 |
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.003022 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.002885 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.008180 |
| 1 1 1 1 | 5 3 5 5 | 37 35 | (-) 701 | 0.003477 |
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | 0.003524 |
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.004794 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003012 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.007067 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.007399 |
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | 0.003616 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.004376 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.005037 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.004771 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.002654 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.006813 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.009321 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.004794 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.009262 |
| 2 1 2 1 | 3 2 2 5 | 46 34 | (+) 1069 | 0.002776 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | 0.003275 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | -0.005659 |
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | 0.004289 |
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | -0.005556 |
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | 0.002693 |
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | 0.005670 |
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.003818 |
| 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.004051 |
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.004794 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003012 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.007066 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.007399 |
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | -0.003615 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.004376 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.005037 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.004770 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.002653 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.006813 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.009320 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.004794 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.009262 |
| 3 1 3 1 | 3 2 2 5 | 52 34 | (+) 1360 | 0.002775 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | 0.003275 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | -0.005659 |
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | 0.004288 |
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | 0.005556 |
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | -0.002694 |
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | 0.005670 |
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.003818 |
| 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.004051 |
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.008373 |
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.002929 |
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.002930 |
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.004651 |
| 2 2 1 1 | 2 1 5 4 | 14 10 | (+) 1479 | 0.003072 |
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.005767 |
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.002795 |
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.008209 |
| 2 2 1 1 | 3 2 5 5 | 15 14 | (-) 1497 | -0.002569 |
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.005663 |
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | 0.003594 |
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.008949 |
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | -0.003523 |
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.003640 |
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.005329 |
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | -0.004257 |
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | 0.008785 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.005125 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.008840 |
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | 0.003881 |
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | -0.004205 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | 0.003616 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.008948 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | -0.005557 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | -0.008785 |
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | 0.002693 |
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | 0.004205 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.003821 |
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | -0.004642 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | 0.007168 |
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.003149 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.004642 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | -0.007169 |
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.007642 |
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.003149 |
| 3 3 1 1 | 2 1 5 4 | 14 10 | (+) 2040 | 0.003070 |
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.005765 |
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.002795 |
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.008209 |
| 3 3 1 1 | 3 2 5 5 | 15 14 | (-) 2058 | -0.002569 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | 0.003615 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.008947 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | -0.005556 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | -0.008785 |
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | 0.002694 |
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | 0.004205 |
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.005663 |
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | 0.003593 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.008946 |
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | -0.003521 |
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.003640 |
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.005328 |
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | -0.004257 |
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | -0.008785 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.005123 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.008839 |
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | 0.003880 |
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | 0.004205 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.004640 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | 0.007168 |
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.003149 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.003835 |
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | 0.004641 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | -0.007169 |
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.003149 |
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.003022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.199595
Printed all double excitations greater than 0.002543
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4321153485 11.7584567708
2 0.6492302499 17.6664537706
3 0.8921203309 24.2758290850
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.281030462262834
@@ 2 2 -458.063915560857879
@@ 2 3 -457.821025479876482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0262 %
Double Excitation Contribution : 1.9738 %
||T1||/||T2|| : 7.0473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.987436 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.030574 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.063594 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.029380 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.048915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198016
Printed all double excitations greater than 0.028098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5551 %
Double Excitation Contribution : 1.4449 %
||T1||/||T2|| : 8.2588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.978260 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.029857 |
| 2 1 1 1 | 2 8 4 5 | 11 40 | 1298 | -0.024467 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.034722 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.035403 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.027639 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.027639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198550
Printed all double excitations greater than 0.024041
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0801 %
Double Excitation Contribution : 1.9199 %
||T1||/||T2|| : 7.1474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.971406 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.027847 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.031065 |
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.044250 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.029687 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.028801 |
| 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.027998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198071
Printed all double excitations greater than 0.027712
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4167408805 11.3400962154
2 0.5974780373 16.2582044312
3 0.8577862170 23.3415503211
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.296404930250048
@@ 2 2 -458.115667773409314
@@ 2 3 -457.855359593740218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4030 %
Double Excitation Contribution (+/-): 0.1648 % / 0.4323 %
||T1||/||T2|| : 12.9034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.991556 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.025531 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.018986 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.024155 |
| 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | -0.017279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199402
Printed all double excitations greater than 0.015453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6673 %
Double Excitation Contribution (+/-): 0.0715 % / 0.2612 %
||T1||/||T2|| : 17.3089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.969245 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.016153 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.013241 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.013241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.199667
Printed all double excitations greater than 0.011536
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5062 %
Double Excitation Contribution (+/-): 0.1137 % / 0.3800 %
||T1||/||T2|| : 14.1961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.200488 |
| 1 2 | 3 2 | 26 | | 0.954283 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.016870 |
| 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.015133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199506
Printed all double excitations greater than 0.014054
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4321153485 11.7584567708
2 0.6492302499 17.6664537706
3 0.8921203309 24.2758290850
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.281030462262834
@@ 3 2 -458.063915560857879
@@ 3 3 -457.821025479876482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0262 %
Double Excitation Contribution : 1.9738 %
||T1||/||T2|| : 7.0473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.987436 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.030574 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.048915 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.063594 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.029380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198016
Printed all double excitations greater than 0.028098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5551 %
Double Excitation Contribution : 1.4449 %
||T1||/||T2|| : 8.2588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.978260 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.027639 |
| 3 2 1 2 | 1 3 4 1 | 10 43 | 1396 | -0.024467 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.029857 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.034722 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.035403 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.027639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198550
Printed all double excitations greater than 0.024041
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0801 %
Double Excitation Contribution : 1.9199 %
||T1||/||T2|| : 7.1474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.971406 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.029687 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.028801 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.027847 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.031065 |
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | -0.044250 |
| 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.027998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198071
Printed all double excitations greater than 0.027712
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4167408805 11.3400962154
2 0.5974780373 16.2582044312
3 0.8577862170 23.3415503211
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.296404930250048
@@ 3 2 -458.115667773409314
@@ 3 3 -457.855359593740218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4030 %
Double Excitation Contribution (+/-): 0.1648 % / 0.4323 %
||T1||/||T2|| : 12.9034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.991556 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.024155 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.025531 |
| 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | -0.017279 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.018986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199402
Printed all double excitations greater than 0.015453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6673 %
Double Excitation Contribution (+/-): 0.0715 % / 0.2612 %
||T1||/||T2|| : 17.3089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.969245 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.013241 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.016153 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.013241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.199667
Printed all double excitations greater than 0.011536
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5062 %
Double Excitation Contribution (+/-): 0.1137 % / 0.3800 %
||T1||/||T2|| : 14.1961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.200488 |
| 1 3 | 3 2 | 28 | | 0.954283 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.016870 |
| 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | 0.015133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199506
Printed all double excitations greater than 0.014054
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8461787966 23.0256963454
2 0.8465524347 23.0358635542
3 0.9593289718 26.1046692367
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.866967014122679
@@ 4 2 -457.866593376063747
@@ 4 3 -457.753816838905323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6392 %
Double Excitation Contribution : 1.3608 %
||T1||/||T2|| : 8.5140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.698024 |
| 3 2 | 1 2 | 9 | | 0.698069 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.024681 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.024681 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.024680 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.024680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198635
Printed all double excitations greater than 0.023330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5949 %
Double Excitation Contribution : 1.4051 %
||T1||/||T2|| : 8.3768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.699573 |
| 3 2 | 1 2 | 9 | | 0.699698 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.024711 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.024707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198590
Printed all double excitations greater than 0.023707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6506 %
Double Excitation Contribution : 1.3494 %
||T1||/||T2|| : 8.5502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.698367 |
| 3 2 | 2 2 | 10 | | -0.698375 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.025600 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.025600 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.025599 |
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.025599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198646
Printed all double excitations greater than 0.023233
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8089450994 22.0125159037
2 0.8482595584 23.0823167538
3 0.9159056174 24.9230596560
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.904200711382998
@@ 4 2 -457.864886252337215
@@ 4 3 -457.797240193322580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6441 %
Double Excitation Contribution (+/-): 0.0865 % / 0.2694 %
||T1||/||T2|| : 16.7324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.700102 |
| 3 2 | 1 2 | 9 | | 0.700103 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.012286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199644
Printed all double excitations greater than 0.011932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5859 %
Double Excitation Contribution (+/-): 0.0858 % / 0.3283 %
||T1||/||T2|| : 15.5078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.701585 |
| 3 2 | 1 2 | 9 | | -0.701585 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.010469 |
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.004095 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | 0.008041 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.004095 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.003088 |
| 3 2 1 1 | 1 1 4 5 | 10 13 | (+) 406 | -0.003810 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | 0.005334 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | 0.003088 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.008133 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.005334 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.008040 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.008133 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | -0.006862 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.004749 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.006997 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.004952 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005389 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.006997 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | 0.004217 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.003653 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.006938 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.006938 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | -0.005756 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | 0.002821 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.002788 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003043 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.004433 |
| 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | 0.003043 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.005389 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.006997 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.006938 |
| 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | 0.003043 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.005756 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.006862 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.004217 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.002821 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.004749 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.003653 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.002788 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.006997 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.006938 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003043 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.004952 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.004433 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.006357 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.002951 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.004896 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.004237 |
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.008940 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.010111 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.006571 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.006668 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.006357 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.006357 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.010975 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.006572 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.005490 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | -0.006583 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.006668 |
| 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | 0.003903 |
| 1 1 3 2 | 1 5 2 2 | 26 28 | (-) 917 | 0.003293 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.002951 |
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.004555 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.002951 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.006357 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.002951 |
| 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | -0.008940 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.004237 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004896 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (+) 982 | 0.005662 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | -0.005490 |
| 1 1 3 2 | 1 7 2 2 | 26 30 | (+) 983 | -0.004211 |
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | 0.004555 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.004237 |
| 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | -0.003062 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004237 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | -0.007021 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | 0.005647 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003811 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.005389 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.007021 |
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.002692 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.011327 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | -0.002620 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | 0.002699 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.003031 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | 0.004015 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.005754 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.004678 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.005647 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.004186 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | -0.004135 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | 0.004483 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | -0.005834 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | -0.003095 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.005899 |
| 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | -0.002626 |
| 3 1 2 1 | 2 2 2 5 | 10 34 | (-) 1660 | -0.002837 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | 0.007021 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | -0.005647 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | -0.004196 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | -0.003399 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.004977 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004196 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003399 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003811 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.005389 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.007021 |
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | -0.002692 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.004186 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004135 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.004015 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.005754 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.004678 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.005647 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.011327 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.002620 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.004977 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.002699 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003095 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.005899 |
| 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.002626 |
| 3 3 2 3 | 2 3 2 2 | 10 52 | (-) 1966 | 0.002837 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004483 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.005834 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199585
Printed all double excitations greater than 0.002574
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7241 %
Double Excitation Contribution (+/-): 0.0562 % / 0.2197 %
||T1||/||T2|| : 19.0114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.695224 |
| 3 2 | 2 2 | 10 | | 0.695222 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.011983 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.011984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199724
Printed all double excitations greater than 0.010505
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster RSTAR energy : -458.7131458107528488
Iter. 1: Coupled cluster CCSD energy : -458.7246552169794995
Iter. 2: Coupled cluster CCSD energy : -458.7268935664322385
Iter. 3: Coupled cluster CCSD energy : -458.7269553200986820
Iter. 4: Coupled cluster CCSD energy : -458.7269502086887201
Iter. 5: Coupled cluster CCSD energy : -458.7269490953225386
Iter. 6: Coupled cluster CCSD energy : -458.7269497981550899
Iter. 7: Coupled cluster CCSD energy : -458.7269497412244164
Iter. 8: Coupled cluster CCSD energy : -458.7269497386012063
CCSD energy converged to within 0.10D-07 is -458.726949738601
Final 2-norm of the CC vector function: 5.30506093D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -458.5595894653
Total RSTAR energy: -458.7131458108
Total CCSD energy: -458.7269497386
+--------------------------------------------+
! 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: 2705
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 0.6051601382 16.4672450293
2 0.8138781910 22.1467521548
3 0.8414920912 22.8981646045
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.121789600395118
@@ 1 2 -457.913071547623133
@@ 1 3 -457.885457647357725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0850 %
Double Excitation Contribution : 4.9150 %
||T1||/||T2|| : 4.3984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.972208 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.085602 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.054000 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.068938 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.054000 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.068938 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.045760 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.045760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.195023
Printed all double excitations greater than 0.044340
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7946 %
Double Excitation Contribution : 4.2054 %
||T1||/||T2|| : 4.7727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.887919 |
| 2 2 | 1 2 | 44 | | 0.252687 |
| 3 3 | 1 2 | 50 | | 0.252687 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.080553 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.041345 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.041345 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.047306 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.044985 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.044985 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.047306 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.044985 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.044985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.195749
Printed all double excitations greater than 0.041014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5862 %
Double Excitation Contribution : 2.4138 %
||T1||/||T2|| : 6.3583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 44 | | -0.696641 |
| 3 3 | 1 2 | 50 | | 0.696641 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 4 | 44 25 | 971 | -0.007881 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.006442 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.006809 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | 980 | -0.012694 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | 981 | -0.011576 |
| 3 1 3 1 | 1 1 2 4 | 50 25 | 1250 | 0.007881 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.006442 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.006809 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | 1259 | 0.012694 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | 1260 | 0.011576 |
| 2 2 2 2 | 1 1 2 2 | 44 44 | 990 | 0.027405 |
| 2 2 2 2 | 2 1 2 2 | 45 44 | 1034 | 0.016286 |
| 2 2 2 2 | 2 2 2 2 | 45 45 | 1035 | -0.015535 |
| 2 2 2 2 | 3 2 2 2 | 46 45 | 1080 | 0.007688 |
| 3 3 3 3 | 1 1 2 2 | 50 50 | 1275 | -0.027405 |
| 3 3 3 3 | 2 1 2 2 | 51 50 | 1325 | -0.016286 |
| 3 3 3 3 | 2 2 2 2 | 51 51 | 1326 | 0.015535 |
| 3 3 3 3 | 3 2 2 2 | 52 51 | 1377 | -0.007688 |
| 2 2 1 1 | 1 1 4 4 | 10 10 | 1433 | 0.011869 |
| 2 2 1 1 | 2 1 4 4 | 11 10 | 1443 | -0.010440 |
| 2 2 1 1 | 2 1 5 4 | 14 10 | 1479 | -0.018278 |
| 2 2 1 1 | 1 2 5 4 | 13 11 | 1467 | -0.009174 |
| 2 2 1 1 | 2 1 5 5 | 14 13 | 1482 | 0.021976 |
| 2 2 1 1 | 3 1 5 5 | 15 13 | 1496 | 0.006568 |
| 1 2 2 1 | 2 1 2 4 | 25 10 | 1688 | 0.013829 |
| 1 2 2 1 | 3 1 2 4 | 26 10 | 1713 | -0.007648 |
| 1 2 2 1 | 4 1 2 4 | 27 10 | 1739 | 0.016568 |
| 1 2 2 1 | 1 1 2 5 | 24 13 | 1667 | 0.007715 |
| 1 2 2 1 | 2 1 2 5 | 25 13 | 1691 | -0.012441 |
| 1 2 2 1 | 4 1 2 5 | 27 13 | 1742 | -0.017488 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.012033 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | 0.008325 |
| 1 2 2 1 | 3 2 2 5 | 26 14 | 1717 | 0.006752 |
| 1 2 2 1 | 4 2 2 5 | 27 14 | 1743 | 0.007750 |
| 1 2 2 1 | 5 2 2 5 | 28 14 | 1770 | 0.009458 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | -0.028825 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | 1919 | 0.020543 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.021053 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.024959 |
| 1 1 2 2 | 3 1 2 2 | 26 24 | 1727 | -0.029716 |
| 1 1 2 2 | 4 1 2 2 | 27 24 | 1753 | 0.028008 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.019296 |
| 1 1 2 2 | 5 2 2 2 | 28 25 | 1781 | -0.015627 |
| 1 1 2 2 | 5 3 2 2 | 28 26 | 1782 | 0.014238 |
| 1 1 2 2 | 4 4 2 2 | 27 27 | 1756 | -0.013129 |
| 1 1 2 2 | 5 4 2 2 | 28 27 | 1783 | -0.023019 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | 1930 | -0.013811 |
| 4 1 3 2 | 1 3 2 2 | 33 26 | 1932 | 0.006543 |
| 4 1 3 2 | 1 5 2 2 | 33 28 | 1934 | 0.008793 |
| 4 4 3 3 | 1 1 2 2 | 33 33 | 1939 | 0.012913 |
| 3 3 1 1 | 1 1 4 4 | 10 10 | 1994 | -0.011869 |
| 3 3 1 1 | 2 1 4 4 | 11 10 | 2004 | 0.010440 |
| 3 3 1 1 | 2 1 5 4 | 14 10 | 2040 | 0.018278 |
| 3 3 1 1 | 1 2 5 4 | 13 11 | 2028 | 0.009174 |
| 3 3 1 1 | 2 1 5 5 | 14 13 | 2043 | -0.021976 |
| 3 3 1 1 | 3 1 5 5 | 15 13 | 2057 | -0.006568 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | 0.028825 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | 2088 | -0.020543 |
| 1 3 3 1 | 2 1 2 4 | 27 10 | 2300 | -0.013829 |
| 1 3 3 1 | 3 1 2 4 | 28 10 | 2327 | 0.007648 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | 2355 | 0.016568 |
| 1 3 3 1 | 1 1 2 5 | 26 13 | 2277 | -0.007715 |
| 1 3 3 1 | 2 1 2 5 | 27 13 | 2303 | 0.012441 |
| 1 3 3 1 | 4 1 2 5 | 29 13 | 2358 | -0.017488 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | 0.012033 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.008325 |
| 1 3 3 1 | 3 2 2 5 | 28 14 | 2331 | -0.006752 |
| 1 3 3 1 | 4 2 2 5 | 29 14 | 2359 | 0.007750 |
| 1 3 3 1 | 5 2 2 5 | 30 14 | 2388 | -0.009458 |
| 4 4 2 2 | 1 1 2 2 | 17 17 | 2092 | -0.012913 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | 2281 | 0.013811 |
| 1 4 3 2 | 3 1 2 2 | 28 17 | 2334 | -0.006543 |
| 1 4 3 2 | 5 1 2 2 | 30 17 | 2391 | -0.008793 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.021053 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.024959 |
| 1 1 3 3 | 3 1 2 2 | 28 26 | 2343 | 0.029716 |
| 1 1 3 3 | 4 1 2 2 | 29 26 | 2371 | 0.028008 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.019296 |
| 1 1 3 3 | 5 2 2 2 | 30 27 | 2401 | 0.015627 |
| 1 1 3 3 | 5 3 2 2 | 30 28 | 2402 | -0.014238 |
| 1 1 3 3 | 4 4 2 2 | 29 29 | 2374 | 0.013129 |
| 1 1 3 3 | 5 4 2 2 | 30 29 | 2403 | -0.023019 |
| 3 4 2 1 | 1 1 2 4 | 9 4 | 2540 | 0.020814 |
| 3 4 2 1 | 1 1 2 5 | 9 5 | 2541 | -0.018295 |
| 2 4 3 1 | 1 1 2 4 | 15 4 | 2609 | -0.020814 |
| 2 4 3 1 | 1 1 2 5 | 15 5 | 2610 | 0.018295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.197571
Printed all double excitations greater than 0.006215
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
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 0.5912601795 16.0890079120
2 0.7291729838 19.8418062185
3 0.7775086723 21.1570872079
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.135689559117054
@@ 1 2 -457.997776754772190
@@ 1 3 -457.949441066324596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6765 %
Double Excitation Contribution (+/-): 0.2166 % / 1.1069 %
||T1||/||T2|| : 8.6347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.980985 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.038367 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.027955 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.034220 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.027955 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.034220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198672
Printed all double excitations greater than 0.023009
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4130 %
Double Excitation Contribution (+/-): 0.1100 % / 0.4769 %
||T1||/||T2|| : 13.0140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.815303 |
| 2 2 | 1 2 | 44 | | -0.377275 |
| 3 3 | 1 2 | 50 | | -0.377275 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.017887 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.016898 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.015934 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.016898 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.015934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199412
Printed all double excitations greater than 0.015323
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3489 %
Double Excitation Contribution (+/-): 0.1160 % / 0.5351 %
||T1||/||T2|| : 12.3526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.517998 |
| 2 2 | 1 2 | 44 | | 0.580850 |
| 3 3 | 1 2 | 50 | | 0.580829 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.006094 |
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.005607 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.010007 |
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | -0.008855 |
| 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | 0.003473 |
| 1 1 1 1 | 1 3 5 4 | 33 27 | (-) 555 | -0.003598 |
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.004162 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.013017 |
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | 0.003272 |
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005448 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003384 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.006703 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.007870 |
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | 0.003778 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.004379 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.005740 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005162 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.004198 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.005019 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.011711 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006291 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.012721 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | 0.003517 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | -0.007900 |
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | 0.006296 |
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | -0.005404 |
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | 0.003452 |
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | 0.006101 |
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.003689 |
| 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.004136 |
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005447 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003384 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.006703 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.007870 |
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | -0.003778 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.004379 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.005740 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005161 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.004198 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.005019 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.011711 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006291 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.012721 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | 0.003517 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | -0.007899 |
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | 0.006296 |
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | 0.005404 |
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | -0.003452 |
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | 0.006101 |
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.003689 |
| 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.004136 |
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.011581 |
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.003733 |
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.003733 |
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.005175 |
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.006709 |
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.004381 |
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.010557 |
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.007320 |
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | 0.005536 |
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.011389 |
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | -0.004874 |
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005711 |
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.008002 |
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | -0.007318 |
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | 0.011540 |
| 1 2 2 1 | 5 1 2 5 | 28 13 | (-) 1769 | 0.003354 |
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.003567 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.007386 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.013660 |
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | 0.005425 |
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | -0.004780 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | 0.003778 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.011389 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | -0.005404 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | -0.011540 |
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | 0.003452 |
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | 0.004780 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.005836 |
| 1 1 2 2 | 3 1 2 2 | 26 24 | (-) 1727 | 0.003777 |
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | -0.006150 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | 0.010564 |
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.003884 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.006150 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | -0.010564 |
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.009779 |
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.003884 |
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.006709 |
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.004380 |
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.010557 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | 0.003778 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.011389 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | -0.005404 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | -0.011540 |
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | 0.003452 |
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | 0.004780 |
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.007320 |
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | 0.005535 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.011389 |
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | -0.004874 |
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005711 |
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.008002 |
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | -0.007318 |
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | -0.011540 |
| 1 3 3 1 | 5 1 2 5 | 30 13 | (-) 2387 | 0.003354 |
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.003567 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.007386 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.013660 |
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | 0.005425 |
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | 0.004780 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.006149 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | 0.010564 |
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.003884 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.005836 |
| 1 1 3 3 | 3 1 2 2 | 28 26 | (-) 2343 | 0.003777 |
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | 0.006149 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | -0.010564 |
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.003884 |
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.004162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199348
Printed all double excitations greater than 0.003228
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
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 0.4288623366 11.6699378144
2 0.6456552106 17.5691720036
3 0.8831899696 24.0328215925
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.298087402000476
@@ 2 2 -458.081294527973171
@@ 2 3 -457.843759769025610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1487 %
Double Excitation Contribution : 2.8513 %
||T1||/||T2|| : 5.8371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.982927 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.079181 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.034465 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.054613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197128
Printed all double excitations greater than 0.033771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5228 %
Double Excitation Contribution : 2.4772 %
||T1||/||T2|| : 6.2744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.973882 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.042740 |
| 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | -0.032601 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.048374 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.049933 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.032464 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.032464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.197507
Printed all double excitations greater than 0.031479
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2905 %
Double Excitation Contribution : 3.7095 %
||T1||/||T2|| : 5.0949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.963273 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.039019 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.046623 |
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.066699 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.041516 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.042704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.196255
Printed all double excitations greater than 0.038520
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
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 0.4142070737 11.2711478236
2 0.5953468232 16.2002111439
3 0.8501300841 23.1332163460
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.312742664950520
@@ 2 2 -458.131602915415385
@@ 2 3 -457.876819654533620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2159 %
Double Excitation Contribution (+/-): 0.1646 % / 0.6196 %
||T1||/||T2|| : 11.2486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.990599 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.030911 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.018725 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.028194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199214
Printed all double excitations greater than 0.017710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4828 %
Double Excitation Contribution (+/-): 0.0736 % / 0.4436 %
||T1||/||T2|| : 13.8693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.969266 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.021486 |
| 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.015437 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.016682 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.016682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.199482
Printed all double excitations greater than 0.014383
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0972 %
Double Excitation Contribution (+/-): 0.1293 % / 0.7735 %
||T1||/||T2|| : 10.4768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.954550 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.019882 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.026762 |
| 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.026339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.199095
Printed all double excitations greater than 0.019004
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
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 0.4288623366 11.6699378144
2 0.6456552106 17.5691720036
3 0.8831899696 24.0328215925
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.298087402000476
@@ 3 2 -458.081294527973171
@@ 3 3 -457.843759769025610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1487 %
Double Excitation Contribution : 2.8513 %
||T1||/||T2|| : 5.8371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.982927 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.054613 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.079181 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.034465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197128
Printed all double excitations greater than 0.033771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5228 %
Double Excitation Contribution : 2.4772 %
||T1||/||T2|| : 6.2744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.973882 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | -0.032601 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.032464 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.042740 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.048374 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.049933 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.032464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.197507
Printed all double excitations greater than 0.031479
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2905 %
Double Excitation Contribution : 3.7095 %
||T1||/||T2|| : 5.0949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.963273 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.041516 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.042704 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.039019 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.046623 |
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | -0.066699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.196255
Printed all double excitations greater than 0.038520
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
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 0.4142070737 11.2711478236
2 0.5953468232 16.2002111439
3 0.8501300841 23.1332163460
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.312742664950520
@@ 3 2 -458.131602915415385
@@ 3 3 -457.876819654533676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2159 %
Double Excitation Contribution (+/-): 0.1646 % / 0.6196 %
||T1||/||T2|| : 11.2486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.990599 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.028194 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.030911 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.018725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199214
Printed all double excitations greater than 0.017710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4828 %
Double Excitation Contribution (+/-): 0.0736 % / 0.4436 %
||T1||/||T2|| : 13.8693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.969266 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.015437 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.016682 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.021486 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.016682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.199482
Printed all double excitations greater than 0.014383
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0972 %
Double Excitation Contribution (+/-): 0.1293 % / 0.7735 %
||T1||/||T2|| : 10.4768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.954550 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.019882 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.026762 |
| 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | 0.026339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.199095
Printed all double excitations greater than 0.019004
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
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 0.8403319493 22.8665955366
2 0.8414921074 22.8981650441
3 0.9532709385 25.9398217627
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.886617789288835
@@ 4 2 -457.885457631201461
@@ 4 3 -457.773678800138669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3377 %
Double Excitation Contribution : 2.6623 %
||T1||/||T2|| : 6.0467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.694276 |
| 3 2 | 1 2 | 9 | | 0.694275 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007563 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.019453 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007563 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.009469 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.009469 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.024015 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.006845 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.019453 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.024015 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.006845 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.014516 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | 0.008730 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.029928 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.029928 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.006651 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.012813 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.021630 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.021630 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014101 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.008897 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.010514 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.029928 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.021630 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.006651 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014101 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.014516 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.012813 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.008897 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | -0.008730 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.029928 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.021630 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.010514 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.029146 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | -0.019161 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.023810 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.014603 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | -0.008154 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.029146 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.029146 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.014603 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | -0.019161 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | 0.019161 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | 0.008154 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.029146 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | -0.019161 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.023810 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.023810 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.023810 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | 0.021217 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.019152 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | -0.021217 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.023712 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.010907 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.006772 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.012729 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.013290 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.010593 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.019152 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.023712 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007486 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.006954 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.007917 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.012729 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | -0.021217 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.019152 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.021217 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.023712 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007486 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.013290 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.010593 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.019152 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.023712 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.010907 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.006772 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.007917 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.012729 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.006954 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.012729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.197320
Printed all double excitations greater than 0.006527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1950 %
Double Excitation Contribution : 2.8050 %
||T1||/||T2|| : 5.8865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.695243 |
| 3 2 | 1 2 | 9 | | 0.695243 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.042023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197175
Printed all double excitations greater than 0.033496
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3707 %
Double Excitation Contribution : 2.6293 %
||T1||/||T2|| : 6.0854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.694913 |
| 3 2 | 2 2 | 10 | | -0.694913 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | -0.012833 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.012833 |
| 3 2 1 1 | 2 2 5 4 | 14 11 | 344 | -0.008974 |
| 3 2 1 1 | 2 2 4 5 | 11 14 | 440 | 0.008974 |
| 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.014981 |
| 1 2 3 1 | 1 2 2 4 | 26 11 | 356 | -0.015213 |
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.031875 |
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | 0.009064 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.031875 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | -0.006701 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.011374 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.025860 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | 456 | -0.030405 |
| 1 2 3 1 | 8 2 2 5 | 33 14 | 462 | 0.030405 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.031875 |
| 3 1 1 2 | 2 2 5 1 | 14 17 | 542 | -0.030405 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | 0.006701 |
| 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.014981 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.011374 |
| 3 1 1 2 | 2 5 4 2 | 11 28 | 902 | 0.015213 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.025860 |
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.031875 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | 938 | -0.030405 |
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.009064 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.013298 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.016307 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.007561 |
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | 0.013602 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.013298 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.013298 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.016307 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.016307 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.013298 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.016307 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.007561 |
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | 0.013602 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.007561 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.007561 |
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | 0.013602 |
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | -0.013602 |
| 4 1 1 1 | 1 5 3 2 | 3 13 | 1296 | -0.022771 |
| 4 1 1 1 | 1 8 4 2 | 4 16 | 1348 | 0.023872 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.010648 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.022423 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.012026 |
| 4 1 1 1 | 1 6 2 4 | 2 30 | 1584 | -0.011946 |
| 4 1 1 1 | 1 6 3 4 | 3 30 | 1585 | 0.022771 |
| 4 1 1 1 | 1 6 4 4 | 4 30 | 1586 | 0.006728 |
| 4 1 1 1 | 1 7 2 4 | 2 31 | 1601 | 0.007520 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.009728 |
| 4 1 1 1 | 1 7 4 4 | 4 31 | 1603 | -0.014798 |
| 4 1 1 1 | 1 2 4 5 | 4 34 | 1654 | -0.011663 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | -0.008994 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.007926 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.010648 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008837 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.009338 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.022322 |
| 3 1 2 1 | 3 6 2 4 | 11 30 | 1593 | -0.023872 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.009728 |
| 3 1 2 1 | 2 1 2 5 | 10 33 | 1643 | -0.011892 |
| 3 1 2 1 | 3 1 2 5 | 11 33 | 1644 | 0.013041 |
| 3 1 2 1 | 2 2 2 5 | 10 34 | 1660 | -0.020055 |
| 2 1 3 1 | 3 4 1 2 | 14 12 | 1290 | 0.022771 |
| 2 1 3 1 | 1 7 2 2 | 15 15 | 1342 | -0.023872 |
| 2 1 3 1 | 2 1 1 5 | 13 33 | 1646 | -0.007411 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.010648 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.008837 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.008994 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.007926 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.010648 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.022423 |
| 4 3 1 3 | 1 3 2 2 | 2 52 | 1958 | 0.007411 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.012026 |
| 3 3 2 3 | 3 2 1 1 | 8 48 | 1896 | 0.011946 |
| 3 3 2 3 | 1 2 2 1 | 9 48 | 1897 | 0.022771 |
| 3 3 2 3 | 2 2 2 1 | 10 48 | 1898 | -0.006728 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.009728 |
| 3 3 2 3 | 2 3 2 2 | 10 52 | 1966 | 0.020055 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.009338 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.022322 |
| 2 3 3 3 | 3 2 2 1 | 17 48 | 1905 | -0.023872 |
| 2 3 3 3 | 3 3 1 1 | 14 49 | 1919 | -0.007520 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.009728 |
| 2 3 3 3 | 2 3 2 1 | 16 49 | 1921 | 0.014798 |
| 2 3 3 3 | 2 2 2 2 | 16 51 | 1955 | 0.011892 |
| 2 3 3 3 | 3 2 2 2 | 17 51 | 1956 | -0.013041 |
| 2 3 3 3 | 2 3 2 2 | 16 52 | 1972 | 0.011664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.197353
Printed all double excitations greater than 0.006486
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
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 0.8054740661 21.9180642831
2 0.8409510316 22.8834416213
3 0.9122592947 24.8238381661
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.921475672528800
@@ 4 2 -457.885998707049680
@@ 4 3 -457.814690443940663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4045 %
Double Excitation Contribution (+/-): 0.0931 % / 0.5024 %
||T1||/||T2|| : 12.9197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.699821 |
| 3 2 | 1 2 | 9 | | 0.699821 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003533 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009241 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003533 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004578 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004523 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004578 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.011174 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003308 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004523 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009241 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.011174 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003308 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008317 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.006809 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007502 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006216 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005022 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014631 |
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003121 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.003439 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.005927 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.005868 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.007914 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003510 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.004715 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.010815 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.006551 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003698 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003361 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003776 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.004890 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.005022 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014631 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.003439 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.004715 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.010815 |
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003121 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.006551 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008317 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.005927 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003698 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.006809 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.005868 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003361 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007502 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.007914 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003776 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.006216 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.004890 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003510 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.007577 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004575 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004641 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.007454 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.004419 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.014144 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.007577 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.007454 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | -0.009631 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.003240 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.004419 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.013496 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.014144 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | -0.009631 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.006708 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.011695 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004575 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | -0.003240 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.008629 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.011695 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004641 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003948 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004355 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.010777 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012458 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003184 |
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003722 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004069 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003284 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.003235 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.006508 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006288 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.006170 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009575 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.006283 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004640 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004363 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006614 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003980 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006235 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.004313 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003254 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003868 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003097 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005128 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004313 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003254 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003868 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003097 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003948 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004355 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.010777 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.006283 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004640 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.003235 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.006508 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.006288 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.006170 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.009575 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012458 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003184 |
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003722 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005128 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004069 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003980 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006235 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004363 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006614 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199404
Printed all double excitations greater than 0.003087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1197 %
Double Excitation Contribution (+/-): 0.1220 % / 0.7583 %
||T1||/||T2|| : 10.6111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.701012 |
| 3 2 | 1 2 | 9 | | -0.701012 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.027345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199118
Printed all double excitations greater than 0.018765
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4821 %
Double Excitation Contribution (+/-): 0.0632 % / 0.4546 %
||T1||/||T2|| : 13.8601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.695774 |
| 3 2 | 2 2 | 10 | | 0.695774 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.016349 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.016349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199481
Printed all double excitations greater than 0.014393
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster RSTAR energy : -458.7269497386012063
Iter. 1: Coupled cluster CC3 energy : -458.7290240713361982
Iter. 2: Coupled cluster CC3 energy : -458.7291498767993971
Iter. 3: Coupled cluster CC3 energy : -458.7291690204638712
Iter. 4: Coupled cluster CC3 energy : -458.7291687802378988
Iter. 5: Coupled cluster CC3 energy : -458.7291689041078371
Iter. 6: Coupled cluster CC3 energy : -458.7291689018611578
CC3 energy converged to within 0.10D-07 is -458.729168901861
Final 2-norm of the CC vector function: 1.53611694D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -458.5595894653
Total RSTAR energy: -458.7269497386
Total CC3 energy: -458.7291689019
+--------------------------------------------+
! 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: 2705
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= 0.841492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6043493851 16.4451833139
2 0.8128080707 22.1176327018
3 0.8392177559 22.8362767913
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.124819516800528
@@ 1 2 -457.916360831124166
@@ 1 3 -457.889951145973214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4678 %
Double Excitation Contribution : 5.5322 %
||T1||/||T2|| : 4.1323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.969032 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.091208 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.059069 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.073236 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.059069 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.073236 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.048491 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.048491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.194389
Printed all double excitations greater than 0.047041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4456 %
Double Excitation Contribution : 4.5544 %
||T1||/||T2|| : 4.5778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.884155 |
| 2 2 | 1 2 | 44 | | 0.256218 |
| 3 3 | 1 2 | 50 | | 0.256218 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.084012 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.042909 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.042909 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.049141 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.046685 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.046685 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.049141 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.046685 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.046685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.195392
Printed all double excitations greater than 0.042682
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2244 %
Double Excitation Contribution : 2.7756 %
||T1||/||T2|| : 5.9185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 44 | | -0.695307 |
| 3 3 | 1 2 | 50 | | 0.695307 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 3 1 2 2 | 26 24 | 1727 | -0.035847 |
| 1 1 3 3 | 3 1 2 2 | 28 26 | 2343 | 0.035847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197205
Printed all double excitations greater than 0.033320
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= 0.839218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.604350 16.445189
2 0.812809 22.117659
3 0.839220 22.836330
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -457.889949205205028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4678 %
Double Excitation Contribution : 5.5322 %
||T1||/||T2|| : 4.1323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.969032 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.091208 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.059069 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.073236 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.059069 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.073236 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.048491 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.048491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.194389
Printed all double excitations greater than 0.047041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4456 %
Double Excitation Contribution : 4.5544 %
||T1||/||T2|| : 4.5778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.884155 |
| 2 2 | 1 2 | 44 | | 0.256218 |
| 3 3 | 1 2 | 50 | | 0.256218 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.084012 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.042909 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.042909 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.049141 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.046685 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.046685 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.049141 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.046685 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.046685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.195392
Printed all double excitations greater than 0.042682
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2244 %
Double Excitation Contribution : 2.7756 %
||T1||/||T2|| : 5.9185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 44 | | -0.695307 |
| 3 3 | 1 2 | 50 | | 0.695307 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 3 1 2 2 | 26 24 | 1727 | -0.035847 |
| 1 1 3 3 | 3 1 2 2 | 28 26 | 2343 | 0.035847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197205
Printed all double excitations greater than 0.033320
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= 0.812809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.604363 16.445556
2 0.812824 22.118073
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -457.916344646964035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4734 %
Double Excitation Contribution : 5.5266 %
||T1||/||T2|| : 4.1345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.969062 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.091157 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.059018 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.073200 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.059018 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.073200 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.048470 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.048470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.194395
Printed all double excitations greater than 0.047017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4483 %
Double Excitation Contribution : 4.5517 %
||T1||/||T2|| : 4.5793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.884179 |
| 2 2 | 1 2 | 44 | | 0.256206 |
| 3 3 | 1 2 | 50 | | 0.256206 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.083988 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.042896 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.042896 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.049126 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.046673 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.046673 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.049126 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.046673 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.046673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.195395
Printed all double excitations greater than 0.042670
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.604363
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.604448 16.447865
Converged root to diff. -0.000085 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -458.124720979891265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5153 %
Double Excitation Contribution : 5.4847 %
||T1||/||T2|| : 4.1512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.969276 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.090812 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.058646 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.072930 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.058646 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.072930 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.048289 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.048289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.194438
Printed all double excitations greater than 0.046839
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
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= 0.777509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5907309353 16.0746064456
2 0.7281567978 19.8141543908
3 0.7763681683 21.1260525170
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.138437966545723
@@ 1 2 -458.001012104033521
@@ 1 3 -457.952800733525294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5105 %
Double Excitation Contribution (+/-): 0.2445 % / 1.2450 %
||T1||/||T2|| : 8.1325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.980091 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.040941 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.030464 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.036335 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.030464 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.036335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198505
Printed all double excitations greater than 0.024409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3813 %
Double Excitation Contribution (+/-): 0.1155 % / 0.5032 %
||T1||/||T2|| : 12.6741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.810164 |
| 2 2 | 1 2 | 44 | | -0.382825 |
| 3 3 | 1 2 | 50 | | -0.382825 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.018480 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.017286 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.016425 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.017286 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.016425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.015731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2994 %
Double Excitation Contribution (+/-): 0.1223 % / 0.5783 %
||T1||/||T2|| : 11.9053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.522955 |
| 2 2 | 1 2 | 44 | | 0.578642 |
| 3 3 | 1 2 | 50 | | 0.578630 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.006386 |
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.005927 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.010374 |
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | -0.009159 |
| 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | 0.003498 |
| 1 1 1 1 | 1 3 5 4 | 33 27 | (-) 555 | -0.003706 |
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.004258 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.013610 |
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | 0.003351 |
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005598 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003538 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.006916 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.008145 |
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | 0.003688 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.004957 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.006469 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005359 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.004415 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.005581 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.012248 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006621 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.013422 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | 0.003547 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | -0.008239 |
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | 0.006578 |
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | -0.005361 |
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | 0.003513 |
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | 0.006264 |
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.003700 |
| 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.004246 |
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005598 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003538 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.006916 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.008145 |
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | -0.003688 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.004957 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.006469 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005359 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.004415 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.005581 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.012248 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006621 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.013422 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | 0.003547 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | -0.008239 |
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | 0.006578 |
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | 0.005361 |
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | -0.003513 |
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | 0.006264 |
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.003700 |
| 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.004246 |
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.011786 |
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.003796 |
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.003796 |
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.005406 |
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.006833 |
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.004523 |
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.010831 |
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.007465 |
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | 0.005625 |
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.011572 |
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | -0.005001 |
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005970 |
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.008528 |
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | -0.007500 |
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | 0.011768 |
| 1 2 2 1 | 5 1 2 5 | 28 13 | (-) 1769 | 0.003437 |
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.003540 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.008111 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.014274 |
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | 0.005675 |
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | -0.004811 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | 0.003688 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.011572 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | -0.005361 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | -0.011768 |
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | 0.003513 |
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | 0.004811 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.006548 |
| 1 1 2 2 | 3 1 2 2 | 26 24 | (-) 1727 | 0.004081 |
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | -0.006699 |
| 1 1 2 2 | 3 2 2 2 | 26 25 | (-) 1728 | -0.003573 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | 0.011058 |
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.004109 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.006699 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | -0.011058 |
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.009954 |
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.004109 |
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.006833 |
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.004523 |
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.010831 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | 0.003688 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.011572 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | -0.005361 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | -0.011768 |
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | 0.003513 |
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | 0.004811 |
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.007465 |
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | 0.005625 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.011572 |
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | -0.005001 |
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005970 |
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.008528 |
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | -0.007500 |
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | -0.011768 |
| 1 3 3 1 | 5 1 2 5 | 30 13 | (-) 2387 | 0.003437 |
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.003540 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.008111 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.014274 |
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | 0.005674 |
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | 0.004811 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.006699 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | 0.011058 |
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.004109 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.006548 |
| 1 1 3 3 | 3 1 2 2 | 28 26 | (-) 2343 | 0.004081 |
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | 0.006699 |
| 1 1 3 3 | 3 2 2 2 | 28 27 | (-) 2344 | -0.003573 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | -0.011058 |
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.004109 |
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.004258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.199298
Printed all double excitations greater than 0.003348
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= 0.776368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.590730 16.074584
2 0.728157 19.814164
3 0.776368 21.126061
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 -457.952800423998326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5105 %
Double Excitation Contribution (+/-): 0.2445 % / 1.2450 %
||T1||/||T2|| : 8.1325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.980091 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.040941 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.030464 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.036335 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.030464 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.036335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198505
Printed all double excitations greater than 0.024409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3813 %
Double Excitation Contribution (+/-): 0.1155 % / 0.5032 %
||T1||/||T2|| : 12.6741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.810166 |
| 2 2 | 1 2 | 44 | | -0.382822 |
| 3 3 | 1 2 | 50 | | -0.382822 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.018480 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.017286 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.016425 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.017286 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.016425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.015731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2994 %
Double Excitation Contribution (+/-): 0.1223 % / 0.5783 %
||T1||/||T2|| : 11.9053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.522952 |
| 2 2 | 1 2 | 44 | | 0.578643 |
| 3 3 | 1 2 | 50 | | 0.578631 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.006386 |
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.005927 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.010374 |
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | -0.009159 |
| 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | 0.003498 |
| 1 1 1 1 | 1 3 5 4 | 33 27 | (-) 555 | -0.003706 |
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.004258 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.013610 |
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | 0.003350 |
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005598 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003538 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.006916 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.008145 |
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | 0.003688 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.004957 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.006469 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005359 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.004415 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.005581 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.012248 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006621 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.013422 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | 0.003547 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | -0.008239 |
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | 0.006578 |
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | -0.005361 |
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | 0.003513 |
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | 0.006264 |
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.003700 |
| 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.004246 |
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005598 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003538 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.006916 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.008145 |
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | -0.003688 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.004957 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.006469 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005359 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.004415 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.005581 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.012248 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006621 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.013422 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | 0.003547 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | -0.008239 |
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | 0.006578 |
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | 0.005361 |
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | -0.003513 |
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | 0.006264 |
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.003700 |
| 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.004246 |
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.011786 |
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.003796 |
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.003796 |
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.005406 |
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.006833 |
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.004523 |
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.010831 |
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.007465 |
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | 0.005625 |
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.011572 |
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | -0.005001 |
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005970 |
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.008528 |
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | -0.007500 |
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | 0.011768 |
| 1 2 2 1 | 5 1 2 5 | 28 13 | (-) 1769 | 0.003437 |
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.003540 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.008111 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.014274 |
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | 0.005675 |
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | -0.004811 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | 0.003688 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.011572 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | -0.005361 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | -0.011768 |
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | 0.003513 |
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | 0.004811 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.006548 |
| 1 1 2 2 | 3 1 2 2 | 26 24 | (-) 1727 | 0.004081 |
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | -0.006699 |
| 1 1 2 2 | 3 2 2 2 | 26 25 | (-) 1728 | -0.003573 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | 0.011058 |
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.004109 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.006699 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | -0.011058 |
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.009954 |
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.004109 |
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.006833 |
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.004523 |
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.010831 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | 0.003688 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.011572 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | -0.005361 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | -0.011768 |
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | 0.003513 |
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | 0.004811 |
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.007465 |
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | 0.005625 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.011572 |
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | -0.005001 |
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005970 |
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.008528 |
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | -0.007500 |
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | -0.011768 |
| 1 3 3 1 | 5 1 2 5 | 30 13 | (-) 2387 | 0.003437 |
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.003540 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.008111 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.014274 |
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | 0.005674 |
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | 0.004811 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.006699 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | 0.011058 |
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.004109 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.006548 |
| 1 1 3 3 | 3 1 2 2 | 28 26 | (-) 2343 | 0.004081 |
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | 0.006699 |
| 1 1 3 3 | 3 2 2 2 | 28 27 | (-) 2344 | -0.003573 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | -0.011058 |
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.004109 |
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.004258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.199298
Printed all double excitations greater than 0.003348
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= 0.728157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.590746 16.075003
2 0.728172 19.814559
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -458.000997252098159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5130 %
Double Excitation Contribution (+/-): 0.2440 % / 1.2430 %
||T1||/||T2|| : 8.1394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.980107 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.040906 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.030423 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.036308 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.030423 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.036308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198507
Printed all double excitations greater than 0.024388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3813 %
Double Excitation Contribution (+/-): 0.1155 % / 0.5032 %
||T1||/||T2|| : 12.6742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.810166 |
| 2 2 | 1 2 | 44 | | -0.382824 |
| 3 3 | 1 2 | 50 | | -0.382824 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.018480 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.017286 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.016424 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.017286 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.016424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.015731
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.590746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.590791 16.076244
Converged root to diff. -0.000046 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -458.138377800006253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5205 %
Double Excitation Contribution (+/-): 0.2428 % / 1.2367 %
||T1||/||T2|| : 8.1603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.980148 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.040799 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.030299 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.036221 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.030299 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.036221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024327
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
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= 0.883190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4279775606 11.6458618356
2 0.6437821581 17.5182036503
3 0.8818954494 23.9975959066
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.301191341229242
@@ 2 2 -458.085386743806566
@@ 2 3 -457.847273452464435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8646 %
Double Excitation Contribution : 3.1354 %
||T1||/||T2|| : 5.5583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.981450 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.083918 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.035942 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.059052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.196840
Printed all double excitations greater than 0.035414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3662 %
Double Excitation Contribution : 2.6338 %
||T1||/||T2|| : 6.0802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.973102 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.043723 |
| 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | -0.033520 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.050316 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.052495 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.032943 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.032943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.197349
Printed all double excitations greater than 0.032458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9812 %
Double Excitation Contribution : 4.0188 %
||T1||/||T2|| : 4.8870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.961167 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.042503 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.049098 |
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.069258 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.043101 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.043697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.195940
Printed all double excitations greater than 0.040094
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= 0.881895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427978 11.645873
2 0.643783 17.518231
3 0.881896 23.997611
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -457.847272887008046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8646 %
Double Excitation Contribution : 3.1354 %
||T1||/||T2|| : 5.5583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.981450 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.083918 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.035942 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.059052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.196840
Printed all double excitations greater than 0.035414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3662 %
Double Excitation Contribution : 2.6338 %
||T1||/||T2|| : 6.0802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.973103 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.043723 |
| 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | -0.033520 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.050316 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.052495 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.032943 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.032943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.197349
Printed all double excitations greater than 0.032458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9812 %
Double Excitation Contribution : 4.0188 %
||T1||/||T2|| : 4.8870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.961167 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.042503 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.049098 |
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.069258 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.043101 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.043697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.195940
Printed all double excitations greater than 0.040094
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= 0.643783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428089 11.648888
2 0.643965 17.523172
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= 0.643965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428089 11.648887
2 0.643965 17.523168
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -458.085204295481617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8875 %
Double Excitation Contribution : 3.1125 %
||T1||/||T2|| : 5.5793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.981571 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.083520 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.035836 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.058668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.196863
Printed all double excitations greater than 0.035285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3774 %
Double Excitation Contribution : 2.6226 %
||T1||/||T2|| : 6.0935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.973166 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.043653 |
| 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | -0.033462 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.050191 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.052285 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.032910 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.032910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.197360
Printed all double excitations greater than 0.032389
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.428089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428179 11.651356
Converged root to diff. -0.000091 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -458.300989421352028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9051 %
Double Excitation Contribution : 3.0949 %
||T1||/||T2|| : 5.5957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.981662 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.083210 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.035760 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.058374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.196881
Printed all double excitations greater than 0.035185
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
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= 0.850130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4134539715 11.2506548705
2 0.5939125258 16.1611819258
3 0.8492140622 23.1082901228
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.315714930402464
@@ 2 2 -458.135256376093878
@@ 2 3 -457.879954839668017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1369 %
Double Excitation Contribution (+/-): 0.1818 % / 0.6813 %
||T1||/||T2|| : 10.7174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.990144 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032750 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020412 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.030411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199135
Printed all double excitations greater than 0.018581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4550 %
Double Excitation Contribution (+/-): 0.0763 % / 0.4687 %
||T1||/||T2|| : 13.5093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.969098 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.022308 |
| 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.015858 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.016929 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.016929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199454
Printed all double excitations greater than 0.014764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0182 %
Double Excitation Contribution (+/-): 0.1405 % / 0.8413 %
||T1||/||T2|| : 10.0428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.953443 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.021633 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.028077 |
| 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.027371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019817
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= 0.849214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413454 11.250652
2 0.593913 16.161195
3 0.849214 23.108291
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -457.879954824877359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1369 %
Double Excitation Contribution (+/-): 0.1818 % / 0.6813 %
||T1||/||T2|| : 10.7174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.990144 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032750 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020412 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.030411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199135
Printed all double excitations greater than 0.018581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4550 %
Double Excitation Contribution (+/-): 0.0763 % / 0.4687 %
||T1||/||T2|| : 13.5093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.969098 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.022308 |
| 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.015858 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.016929 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.016929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199454
Printed all double excitations greater than 0.014764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0182 %
Double Excitation Contribution (+/-): 0.1405 % / 0.8413 %
||T1||/||T2|| : 10.0428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.953443 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.021633 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.028077 |
| 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.027371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019817
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= 0.593913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413560 11.253546
2 0.594082 16.165807
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= 0.594082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413560 11.253546
2 0.594082 16.165805
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -458.135086480035966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1436 %
Double Excitation Contribution (+/-): 0.1803 % / 0.6761 %
||T1||/||T2|| : 10.7594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.990184 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032587 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020251 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.030214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199142
Printed all double excitations greater than 0.018509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4571 %
Double Excitation Contribution (+/-): 0.0760 % / 0.4669 %
||T1||/||T2|| : 13.5352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.969127 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.022248 |
| 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.015831 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.016910 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.016910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199456
Printed all double excitations greater than 0.014736
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.413560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413630 11.255443
Converged root to diff. -0.000070 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -458.315538951525014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1475 %
Double Excitation Contribution (+/-): 0.1794 % / 0.6731 %
||T1||/||T2|| : 10.7846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.990208 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032495 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020163 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.030105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199146
Printed all double excitations greater than 0.018466
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
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= 0.883190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4279775606 11.6458618356
2 0.6437821581 17.5182036503
3 0.8818954494 23.9975959066
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.301191341229298
@@ 3 2 -458.085386743806566
@@ 3 3 -457.847273452464492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8646 %
Double Excitation Contribution : 3.1354 %
||T1||/||T2|| : 5.5583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.981450 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.059052 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.083918 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.035942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.196840
Printed all double excitations greater than 0.035414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3662 %
Double Excitation Contribution : 2.6338 %
||T1||/||T2|| : 6.0802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.973102 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | -0.033520 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.032943 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.043723 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.050316 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.052495 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.032943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.197349
Printed all double excitations greater than 0.032458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9812 %
Double Excitation Contribution : 4.0188 %
||T1||/||T2|| : 4.8870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.961167 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.043101 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.043697 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.042503 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.049098 |
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | -0.069258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.195940
Printed all double excitations greater than 0.040094
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= 0.881895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427978 11.645873
2 0.643783 17.518231
3 0.881896 23.997611
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -457.847272887008046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8646 %
Double Excitation Contribution : 3.1354 %
||T1||/||T2|| : 5.5583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.981450 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.059052 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.083918 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.035942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.196840
Printed all double excitations greater than 0.035414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3662 %
Double Excitation Contribution : 2.6338 %
||T1||/||T2|| : 6.0802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.973103 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | -0.033520 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.032943 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.043723 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.050316 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.052495 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.032943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.197349
Printed all double excitations greater than 0.032458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9812 %
Double Excitation Contribution : 4.0188 %
||T1||/||T2|| : 4.8870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.961167 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.043101 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.043697 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.042503 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.049098 |
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | -0.069258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.195940
Printed all double excitations greater than 0.040094
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= 0.643783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428089 11.648888
2 0.643965 17.523172
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= 0.643965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428089 11.648887
2 0.643965 17.523168
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -458.085204295481617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8875 %
Double Excitation Contribution : 3.1125 %
||T1||/||T2|| : 5.5793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.981571 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.058668 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.083520 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.035836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.196863
Printed all double excitations greater than 0.035285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3774 %
Double Excitation Contribution : 2.6226 %
||T1||/||T2|| : 6.0935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.973166 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | -0.033462 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.032910 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.043653 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.050191 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.052285 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.032910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.197360
Printed all double excitations greater than 0.032389
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.428089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428179 11.651356
Converged root to diff. -0.000091 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -458.300989421352085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9051 %
Double Excitation Contribution : 3.0949 %
||T1||/||T2|| : 5.5957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.981662 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.058374 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.083210 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.035760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.196881
Printed all double excitations greater than 0.035185
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
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= 0.850130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4134539715 11.2506548705
2 0.5939125258 16.1611819258
3 0.8492140622 23.1082901228
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.315714930402464
@@ 3 2 -458.135256376093878
@@ 3 3 -457.879954839668017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1369 %
Double Excitation Contribution (+/-): 0.1818 % / 0.6813 %
||T1||/||T2|| : 10.7174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.990144 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.030411 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032750 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199135
Printed all double excitations greater than 0.018581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4550 %
Double Excitation Contribution (+/-): 0.0763 % / 0.4687 %
||T1||/||T2|| : 13.5093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.969098 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.015858 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.016929 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.022308 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.016929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199454
Printed all double excitations greater than 0.014764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0182 %
Double Excitation Contribution (+/-): 0.1405 % / 0.8413 %
||T1||/||T2|| : 10.0428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.953443 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.021633 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.028077 |
| 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | 0.027371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019817
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= 0.849214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413454 11.250652
2 0.593913 16.161195
3 0.849214 23.108291
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -457.879954824877359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1369 %
Double Excitation Contribution (+/-): 0.1818 % / 0.6813 %
||T1||/||T2|| : 10.7174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.990144 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.030411 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032750 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199135
Printed all double excitations greater than 0.018581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4550 %
Double Excitation Contribution (+/-): 0.0763 % / 0.4687 %
||T1||/||T2|| : 13.5093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.969098 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.015858 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.016929 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.022308 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.016929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199454
Printed all double excitations greater than 0.014764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0182 %
Double Excitation Contribution (+/-): 0.1405 % / 0.8413 %
||T1||/||T2|| : 10.0428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.953443 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.021633 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.028077 |
| 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | 0.027371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019817
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= 0.593913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413560 11.253546
2 0.594082 16.165807
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= 0.594082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413560 11.253546
2 0.594082 16.165805
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -458.135086480035966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1436 %
Double Excitation Contribution (+/-): 0.1803 % / 0.6761 %
||T1||/||T2|| : 10.7594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.990184 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.030214 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032587 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199142
Printed all double excitations greater than 0.018509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4571 %
Double Excitation Contribution (+/-): 0.0760 % / 0.4669 %
||T1||/||T2|| : 13.5352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.969127 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.015831 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.016910 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.022248 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.016910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199456
Printed all double excitations greater than 0.014736
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.413560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413630 11.255443
Converged root to diff. -0.000070 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -458.315538951525014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1475 %
Double Excitation Contribution (+/-): 0.1794 % / 0.6731 %
||T1||/||T2|| : 10.7846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.990208 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.030105 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032495 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199146
Printed all double excitations greater than 0.018466
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
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= 0.953271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8383324138 22.8121854063
2 0.8391016019 22.8331160799
3 0.9514431407 25.8900848567
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.890836488108789
@@ 4 2 -457.890067299983400
@@ 4 3 -457.777725761118859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1747 %
Double Excitation Contribution : 2.8253 %
||T1||/||T2|| : 5.8647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.693560 |
| 3 2 | 1 2 | 9 | | 0.693560 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007842 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.019743 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007842 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.009872 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.009872 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.024649 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.006781 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.019743 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.024649 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.006781 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.014911 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | 0.008998 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.030434 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.030434 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007190 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.013377 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.022024 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.022024 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014485 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.009173 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.010655 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.030434 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.022024 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007190 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014485 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.014911 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.013377 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.009173 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | -0.008998 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.030434 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.022024 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.010655 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.029627 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | -0.020187 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.024157 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018251 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | -0.009007 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.029627 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.029627 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018251 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | -0.020187 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | 0.020187 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | 0.009007 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.029627 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | -0.020187 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.024157 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.024157 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.024157 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | 0.021858 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.019857 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | -0.021858 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.024349 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011195 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007140 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.013201 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.013764 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.010939 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.019857 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.024349 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007930 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007401 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008271 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.013201 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | -0.021858 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.019857 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.021858 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.024349 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007930 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.013764 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.010939 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.019857 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.024349 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.011195 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007140 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008271 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.013201 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007401 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.013201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.197154
Printed all double excitations greater than 0.006723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7021 %
Double Excitation Contribution : 3.2979 %
||T1||/||T2|| : 5.4150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.693436 |
| 3 2 | 1 2 | 9 | | 0.693436 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.063019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196674
Printed all double excitations greater than 0.036320
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2512 %
Double Excitation Contribution : 2.7488 %
||T1||/||T2|| : 5.9480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.694235 |
| 3 2 | 2 2 | 10 | | -0.694235 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | -0.012942 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.012942 |
| 3 2 1 1 | 2 2 5 4 | 14 11 | 344 | -0.008920 |
| 3 2 1 1 | 2 2 4 5 | 11 14 | 440 | 0.008920 |
| 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.015476 |
| 1 2 3 1 | 1 2 2 4 | 26 11 | 356 | -0.015523 |
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.032445 |
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | 0.009314 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.032445 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | -0.007117 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.011757 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.026590 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | 456 | -0.031086 |
| 1 2 3 1 | 8 2 2 5 | 33 14 | 462 | 0.031086 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.032445 |
| 3 1 1 2 | 2 2 5 1 | 14 17 | 542 | -0.031086 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | 0.007117 |
| 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.015476 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.011757 |
| 3 1 1 2 | 2 5 4 2 | 11 28 | 902 | 0.015523 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.026590 |
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.032445 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | 938 | -0.031086 |
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.009314 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.014064 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.016548 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.007732 |
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | 0.013557 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.014064 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.014064 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.016548 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.016548 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.014064 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.016548 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.007732 |
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | 0.013557 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.007732 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.007732 |
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | 0.013557 |
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | -0.013557 |
| 4 1 1 1 | 1 5 3 2 | 3 13 | 1296 | -0.023408 |
| 4 1 1 1 | 1 8 4 2 | 4 16 | 1348 | 0.024669 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.011171 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.022844 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.012456 |
| 4 1 1 1 | 1 6 2 4 | 2 30 | 1584 | -0.012089 |
| 4 1 1 1 | 1 6 3 4 | 3 30 | 1585 | 0.023408 |
| 4 1 1 1 | 1 6 4 4 | 4 30 | 1586 | 0.006970 |
| 4 1 1 1 | 1 7 2 4 | 2 31 | 1601 | 0.007493 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.009800 |
| 4 1 1 1 | 1 7 4 4 | 4 31 | 1603 | -0.014925 |
| 4 1 1 1 | 1 2 4 5 | 4 34 | 1654 | -0.011733 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | -0.009783 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.008173 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.011171 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008989 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.009439 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.022715 |
| 3 1 2 1 | 3 6 2 4 | 11 30 | 1593 | -0.024669 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.009800 |
| 3 1 2 1 | 2 1 2 5 | 10 33 | 1643 | -0.012112 |
| 3 1 2 1 | 3 1 2 5 | 11 33 | 1644 | 0.013161 |
| 3 1 2 1 | 2 2 2 5 | 10 34 | 1660 | -0.020236 |
| 2 1 3 1 | 3 4 1 2 | 14 12 | 1290 | 0.023408 |
| 2 1 3 1 | 1 7 2 2 | 15 15 | 1342 | -0.024669 |
| 2 1 3 1 | 2 1 1 5 | 13 33 | 1646 | -0.007560 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.011171 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.008989 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.009783 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.008173 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.011171 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.022844 |
| 4 3 1 3 | 1 3 2 2 | 2 52 | 1958 | 0.007560 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.012456 |
| 3 3 2 3 | 3 2 1 1 | 8 48 | 1896 | 0.012089 |
| 3 3 2 3 | 1 2 2 1 | 9 48 | 1897 | 0.023408 |
| 3 3 2 3 | 2 2 2 1 | 10 48 | 1898 | -0.006970 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.009800 |
| 3 3 2 3 | 2 3 2 2 | 10 52 | 1966 | 0.020236 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.009439 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.022715 |
| 2 3 3 3 | 3 2 2 1 | 17 48 | 1905 | -0.024669 |
| 2 3 3 3 | 3 3 1 1 | 14 49 | 1919 | -0.007493 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.009800 |
| 2 3 3 3 | 2 3 2 1 | 16 49 | 1921 | 0.014925 |
| 2 3 3 3 | 2 2 2 2 | 16 51 | 1955 | 0.012112 |
| 2 3 3 3 | 3 2 2 2 | 17 51 | 1956 | -0.013161 |
| 2 3 3 3 | 2 3 2 2 | 16 52 | 1972 | 0.011733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.197232
Printed all double excitations greater than 0.006632
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= 0.951443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.838334 22.812222
2 0.839103 22.833168
3 0.951445 25.890122
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 -457.777724394349946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1747 %
Double Excitation Contribution : 2.8253 %
||T1||/||T2|| : 5.8647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.693560 |
| 3 2 | 1 2 | 9 | | 0.693560 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007842 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.019743 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007842 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.009872 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.009872 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.024649 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.006781 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.019743 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.024649 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.006781 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.014911 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | 0.008998 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.030434 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.030434 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007190 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.013377 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.022024 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.022024 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014485 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.009173 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.010655 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.030434 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.022024 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007190 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014485 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.014911 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.013377 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.009173 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | -0.008998 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.030434 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.022024 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.010655 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.029627 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | -0.020187 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.024157 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018251 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | -0.009007 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.029627 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.029627 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018251 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | -0.020187 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | 0.020187 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | 0.009007 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.029627 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | -0.020187 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.024157 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.024157 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.024157 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | 0.021858 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.019857 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | -0.021858 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.024349 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011195 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007140 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.013201 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.013764 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.010939 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.019857 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.024349 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007930 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007401 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008271 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.013201 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | -0.021858 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.019857 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.021858 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.024349 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007930 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.013764 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.010939 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.019857 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.024349 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.011195 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007140 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008271 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.013201 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007401 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.013201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.197154
Printed all double excitations greater than 0.006723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7021 %
Double Excitation Contribution : 3.2979 %
||T1||/||T2|| : 5.4150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.693436 |
| 3 2 | 1 2 | 9 | | 0.693436 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.063019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196674
Printed all double excitations greater than 0.036320
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2512 %
Double Excitation Contribution : 2.7488 %
||T1||/||T2|| : 5.9480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.694235 |
| 3 2 | 2 2 | 10 | | -0.694235 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | -0.012942 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.012942 |
| 3 2 1 1 | 2 2 5 4 | 14 11 | 344 | -0.008920 |
| 3 2 1 1 | 2 2 4 5 | 11 14 | 440 | 0.008920 |
| 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.015477 |
| 1 2 3 1 | 1 2 2 4 | 26 11 | 356 | -0.015523 |
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.032445 |
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | 0.009314 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.032445 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | -0.007117 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.011757 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.026590 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | 456 | -0.031086 |
| 1 2 3 1 | 8 2 2 5 | 33 14 | 462 | 0.031086 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.032445 |
| 3 1 1 2 | 2 2 5 1 | 14 17 | 542 | -0.031086 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | 0.007117 |
| 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.015477 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.011757 |
| 3 1 1 2 | 2 5 4 2 | 11 28 | 902 | 0.015523 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.026590 |
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.032445 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | 938 | -0.031086 |
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.009314 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.014064 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.016548 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.007732 |
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | 0.013557 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.014064 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.014064 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.016548 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.016548 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.014064 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.016548 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.007732 |
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | 0.013557 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.007732 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.007732 |
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | 0.013557 |
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | -0.013557 |
| 4 1 1 1 | 1 5 3 2 | 3 13 | 1296 | -0.023408 |
| 4 1 1 1 | 1 8 4 2 | 4 16 | 1348 | 0.024669 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.011171 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.022844 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.012456 |
| 4 1 1 1 | 1 6 2 4 | 2 30 | 1584 | -0.012089 |
| 4 1 1 1 | 1 6 3 4 | 3 30 | 1585 | 0.023408 |
| 4 1 1 1 | 1 6 4 4 | 4 30 | 1586 | 0.006970 |
| 4 1 1 1 | 1 7 2 4 | 2 31 | 1601 | 0.007493 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.009800 |
| 4 1 1 1 | 1 7 4 4 | 4 31 | 1603 | -0.014925 |
| 4 1 1 1 | 1 2 4 5 | 4 34 | 1654 | -0.011733 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | -0.009783 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.008173 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.011171 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008989 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.009439 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.022715 |
| 3 1 2 1 | 3 6 2 4 | 11 30 | 1593 | -0.024669 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.009800 |
| 3 1 2 1 | 2 1 2 5 | 10 33 | 1643 | -0.012112 |
| 3 1 2 1 | 3 1 2 5 | 11 33 | 1644 | 0.013161 |
| 3 1 2 1 | 2 2 2 5 | 10 34 | 1660 | -0.020236 |
| 2 1 3 1 | 3 4 1 2 | 14 12 | 1290 | 0.023408 |
| 2 1 3 1 | 1 7 2 2 | 15 15 | 1342 | -0.024669 |
| 2 1 3 1 | 2 1 1 5 | 13 33 | 1646 | -0.007560 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.011171 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.008989 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.009783 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.008173 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.011171 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.022844 |
| 4 3 1 3 | 1 3 2 2 | 2 52 | 1958 | 0.007560 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.012456 |
| 3 3 2 3 | 3 2 1 1 | 8 48 | 1896 | 0.012089 |
| 3 3 2 3 | 1 2 2 1 | 9 48 | 1897 | 0.023408 |
| 3 3 2 3 | 2 2 2 1 | 10 48 | 1898 | -0.006970 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.009800 |
| 3 3 2 3 | 2 3 2 2 | 10 52 | 1966 | 0.020236 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.009439 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.022715 |
| 2 3 3 3 | 3 2 2 1 | 17 48 | 1905 | -0.024669 |
| 2 3 3 3 | 3 3 1 1 | 14 49 | 1919 | -0.007493 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.009800 |
| 2 3 3 3 | 2 3 2 1 | 16 49 | 1921 | 0.014925 |
| 2 3 3 3 | 2 2 2 2 | 16 51 | 1955 | 0.012112 |
| 2 3 3 3 | 3 2 2 2 | 17 51 | 1956 | -0.013161 |
| 2 3 3 3 | 2 3 2 2 | 16 52 | 1972 | 0.011733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.197232
Printed all double excitations greater than 0.006632
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= 0.839103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.838420 22.814577
2 0.839220 22.836350
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= 0.839220
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.838420 22.814575
2 0.839220 22.836347
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -457.889948559725269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1806 %
Double Excitation Contribution : 2.8194 %
||T1||/||T2|| : 5.8709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.693586 |
| 3 2 | 1 2 | 9 | | 0.693586 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007838 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.019735 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007838 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.009860 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.009860 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.024629 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.006781 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.019735 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.024629 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.006781 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.014900 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | 0.008991 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.030419 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.030419 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007175 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.013358 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.022009 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.022009 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014479 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.009164 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.010652 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.030419 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.022009 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007175 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014479 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.014900 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.013358 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.009164 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | -0.008991 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.030419 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.022009 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.010652 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.029603 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | -0.020160 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.024149 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018064 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | -0.008982 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.029603 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.029603 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018064 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | -0.020160 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | 0.020160 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | 0.008982 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.029603 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | -0.020160 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.024149 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.024149 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.024149 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | 0.021840 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.019837 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | -0.021840 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.024323 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011188 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007131 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.013193 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.013731 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.010932 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.019837 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.024323 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007916 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007375 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008262 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.013193 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | -0.021840 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.019837 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.021840 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.024323 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007916 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.013731 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.010932 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.019837 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.024323 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.011188 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007131 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008262 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.013193 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007375 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.013193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.197160
Printed all double excitations greater than 0.006716
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7310 %
Double Excitation Contribution : 3.2690 %
||T1||/||T2|| : 5.4397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.693546 |
| 3 2 | 1 2 | 9 | | 0.693546 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.061618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.196704
Printed all double excitations greater than 0.036161
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.838420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.838421 22.814590
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 -457.890748127641018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1806 %
Double Excitation Contribution : 2.8194 %
||T1||/||T2|| : 5.8709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.693586 |
| 3 2 | 1 2 | 9 | | 0.693586 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007838 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.019735 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007838 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.009860 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.009860 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.024629 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.006781 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.019735 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.024629 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.006781 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.014900 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | 0.008991 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.030419 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.030419 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007175 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.013358 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.022009 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.022009 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014479 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.009164 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.010652 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.030419 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.022009 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007175 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014479 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.014900 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.013358 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.009164 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | -0.008991 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.030419 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.022009 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.010652 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.029603 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | -0.020160 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.024149 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018064 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | -0.008982 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.029603 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.029603 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018064 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | -0.020160 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | 0.020160 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | 0.008982 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.029603 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | -0.020160 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.024149 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.024149 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.024149 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | 0.021840 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.019837 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | -0.021840 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.024323 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011188 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007131 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.013193 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.013731 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.010932 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.019837 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.024323 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007916 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007375 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008262 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.013193 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | -0.021840 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.019837 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.021840 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.024323 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007916 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.013731 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.010932 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.019837 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.024323 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.011188 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007131 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008262 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.013193 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007375 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.013193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.197160
Printed all double excitations greater than 0.006716
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
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= 0.912259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8034963338 21.8642474505
2 0.8385668473 22.8185646675
3 0.9106347482 24.7796320095
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.925672568055006
@@ 4 2 -457.890602054564567
@@ 4 3 -457.818534153612688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3616 %
Double Excitation Contribution (+/-): 0.0961 % / 0.5423 %
||T1||/||T2|| : 12.4754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.699608 |
| 3 2 | 1 2 | 9 | | 0.699608 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003651 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009427 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003651 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004763 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004536 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004763 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.011493 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003280 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004536 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009427 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.011493 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003280 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008610 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.006997 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007629 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006374 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.004932 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014877 |
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003242 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.003507 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006289 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.006017 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.008132 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003484 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.004639 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.010986 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007124 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003825 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003512 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003832 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005102 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.004932 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014877 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.003507 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.004639 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.010986 |
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003242 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007124 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008610 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006289 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003825 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.006997 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.006017 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003512 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007629 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.008132 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003832 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.006374 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.005102 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003484 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.007759 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004591 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004721 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009316 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.005060 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.015078 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.007759 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009316 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | -0.010171 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.003548 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.005060 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.013774 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.015078 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | -0.010171 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.006872 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012014 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004591 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | -0.003548 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.008828 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012014 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004721 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003993 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004349 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.011046 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012896 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003248 |
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003707 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004220 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003435 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.003605 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.006688 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006453 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.006371 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009864 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.006344 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004872 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004416 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003227 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006934 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.004045 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006421 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.004355 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003342 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003877 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003265 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005239 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004355 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003342 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003877 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003265 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003993 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004349 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.011046 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.006344 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004872 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.003605 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.006688 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.006453 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.006371 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.009864 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012896 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003248 |
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003707 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005239 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004220 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.004045 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006421 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004416 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003227 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006934 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.003196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8740 %
Double Excitation Contribution (+/-): 0.1470 % / 0.9790 %
||T1||/||T2|| : 9.3705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.700109 |
| 3 2 | 1 2 | 9 | | -0.700109 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.046478 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.021613 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.022860 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.021613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198871
Printed all double excitations greater than 0.021223
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4589 %
Double Excitation Contribution (+/-): 0.0658 % / 0.4753 %
||T1||/||T2|| : 13.5571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.695524 |
| 3 2 | 2 2 | 10 | | 0.695524 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.016577 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.016577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.014712
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= 0.910635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.803497 21.864272
2 0.838568 22.818592
3 0.910636 24.779657
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -457.818533242022909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3616 %
Double Excitation Contribution (+/-): 0.0961 % / 0.5423 %
||T1||/||T2|| : 12.4754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.699608 |
| 3 2 | 1 2 | 9 | | 0.699608 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003651 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009427 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003651 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004763 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004536 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004763 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.011493 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003280 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004536 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009427 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.011493 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003280 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008610 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.006997 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007629 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006374 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.004932 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014877 |
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003242 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.003507 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006289 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.006017 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.008132 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003484 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.004639 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.010986 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007124 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003825 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003512 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003832 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005102 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.004932 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014877 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.003507 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.004639 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.010986 |
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003242 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007124 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008610 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006289 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003825 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.006997 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.006017 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003512 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007629 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.008132 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003832 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.006374 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.005102 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003484 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.007759 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004591 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004721 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009316 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.005060 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.015078 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.007759 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009316 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | -0.010171 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.003548 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.005060 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.013774 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.015078 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | -0.010171 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.006872 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012014 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004591 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | -0.003548 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.008828 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012014 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004721 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003993 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004349 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.011046 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012896 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003248 |
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003707 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004220 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003435 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.003605 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.006688 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006453 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.006371 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009864 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.006344 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004872 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004416 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003227 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006934 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.004045 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006421 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.004355 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003342 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003877 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003265 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005239 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004355 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003342 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003877 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003265 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003993 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004349 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.011046 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.006344 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004872 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.003605 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.006688 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.006453 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.006371 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.009864 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012896 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003248 |
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003707 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005239 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004220 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.004045 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006421 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004416 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003227 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006934 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.003196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8740 %
Double Excitation Contribution (+/-): 0.1470 % / 0.9790 %
||T1||/||T2|| : 9.3705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.700109 |
| 3 2 | 1 2 | 9 | | -0.700109 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.046478 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.021613 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.022860 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.021613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198871
Printed all double excitations greater than 0.021223
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4589 %
Double Excitation Contribution (+/-): 0.0658 % / 0.4753 %
||T1||/||T2|| : 13.5571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.695524 |
| 3 2 | 2 2 | 10 | | 0.695525 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.016577 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.016577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.014712
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= 0.838568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.803554 21.865804
2 0.838653 22.820907
Converged root to diff. -0.000085 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -457.890515989743847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3624 %
Double Excitation Contribution (+/-): 0.0960 % / 0.5416 %
||T1||/||T2|| : 12.4837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.699612 |
| 3 2 | 1 2 | 9 | | 0.699612 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003648 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009419 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003648 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004759 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004532 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004759 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.011486 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003281 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004532 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009419 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.011486 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003281 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008602 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.006994 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007622 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006371 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.004930 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014869 |
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003241 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.003507 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006279 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.006012 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.008127 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003486 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.004637 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.010982 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007114 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003823 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003510 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003832 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005098 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.004930 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014869 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.003507 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.004637 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.010982 |
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003241 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007114 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008602 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006279 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003823 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.006994 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.006012 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003510 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007622 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.008127 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003832 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.006371 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.005098 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003486 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.007762 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004591 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004719 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009299 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.005057 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.015054 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.007762 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009299 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | -0.010160 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.003545 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.005057 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.013769 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.015054 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | -0.010160 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.006868 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012009 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004591 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | -0.003545 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.008822 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012009 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004719 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003991 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004345 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.011042 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012888 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003248 |
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003709 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004219 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003433 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.003597 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.006682 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006450 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.006369 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009860 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.006342 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004869 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004419 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003220 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006930 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.004044 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006419 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.004353 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003340 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003875 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003262 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005236 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004353 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003340 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003875 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003262 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003991 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004345 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.011042 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.006342 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004869 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.003597 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.006682 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.006450 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.006369 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.009860 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012888 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003248 |
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003709 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005236 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004219 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.004044 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006419 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004419 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003220 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006930 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.003194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8860 %
Double Excitation Contribution (+/-): 0.1462 % / 0.9678 %
||T1||/||T2|| : 9.4216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.700156 |
| 3 2 | 1 2 | 9 | | -0.700156 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.045528 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.021463 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.022710 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.021463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198883
Printed all double excitations greater than 0.021109
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.803554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.803572 21.866311
Converged root to diff. -0.000019 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -457.925596718014958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3624 %
Double Excitation Contribution (+/-): 0.0960 % / 0.5416 %
||T1||/||T2|| : 12.4837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.699612 |
| 3 2 | 1 2 | 9 | | 0.699612 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003648 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009419 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003648 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004759 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004532 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004759 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.011486 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003281 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004532 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009419 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.011486 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003281 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008602 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.006994 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007622 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006371 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.004930 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014869 |
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003241 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.003507 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006279 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.006012 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.008127 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003486 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.004637 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.010982 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007114 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003823 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003510 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003832 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005098 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.004930 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014869 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.003507 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.004637 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.010982 |
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003241 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007114 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008602 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006279 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003823 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.006994 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.006012 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003510 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007622 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.008127 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003832 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.006371 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.005098 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003486 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.007762 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004591 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004719 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009299 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.005057 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.015054 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.007762 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009299 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | -0.010160 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.003545 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.005057 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.013769 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.015054 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | -0.010160 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.006868 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012009 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004591 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | -0.003545 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.008822 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012009 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004719 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003991 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004345 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.011042 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012888 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003248 |
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003709 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004219 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003433 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.003597 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.006682 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006450 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.006369 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009860 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.006342 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004869 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004419 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003220 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006930 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.004044 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006419 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.004353 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003340 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003875 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003262 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005236 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004353 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003340 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003875 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003262 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003991 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004345 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.011042 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.006342 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004869 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.003597 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.006682 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.006450 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.006369 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.009860 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012888 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003248 |
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003709 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005236 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004219 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.004044 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006419 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004419 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003220 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006930 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.003194
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -458.5595894653
Total MP2 energy: -458.7127942873
Total CC2 energy: -458.7131458108
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.6156215 | 16.75191 | 135113.294 | 97.01 |
| ^1A1 | 2 | 0.8244617 | 22.43474 | 180948.432 | 97.85 |
| ^1A1 | 3 | 0.8465523 | 23.03586 | 185796.763 | 98.77 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.6002807 | 16.33447 | 131746.377 | 99.13 |
| ^3A1 | 2 | 0.7330830 | 19.94820 | 160893.117 | 99.68 |
| ^3A1 | 3 | 0.7819085 | 21.27681 | 171609.083 | 99.60 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4321153 | 11.75846 | 94838.356 | 98.03 |
| ^1B1 | 2 | 0.6492302 | 17.66645 | 142489.568 | 98.56 |
| ^1B1 | 3 | 0.8921203 | 24.27583 | 195797.779 | 98.08 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4167409 | 11.34010 | 91464.050 | 99.40 |
| ^3B1 | 2 | 0.5974780 | 16.25820 | 131131.271 | 99.67 |
| ^3B1 | 3 | 0.8577862 | 23.34155 | 188262.312 | 99.51 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4321153 | 11.75846 | 94838.356 | 98.03 |
| ^1B2 | 2 | 0.6492302 | 17.66645 | 142489.568 | 98.56 |
| ^1B2 | 3 | 0.8921203 | 24.27583 | 195797.779 | 98.08 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4167409 | 11.34010 | 91464.050 | 99.40 |
| ^3B2 | 2 | 0.5974780 | 16.25820 | 131131.271 | 99.67 |
| ^3B2 | 3 | 0.8577862 | 23.34155 | 188262.312 | 99.51 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8461788 | 23.02570 | 185714.778 | 98.64 |
| ^1A2 | 2 | 0.8465524 | 23.03586 | 185796.782 | 98.59 |
| ^1A2 | 3 | 0.9593290 | 26.10467 | 210548.371 | 98.65 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8089451 | 22.01252 | 177542.926 | 99.64 |
| ^3A2 | 2 | 0.8482596 | 23.08232 | 186171.452 | 99.59 |
| ^3A2 | 3 | 0.9159056 | 24.92306 | 201018.046 | 99.72 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.0975243413
2 ^1A1 -457.8886840840
3 ^1A1 -457.8665934620
1 ^3A1 -458.1128651455
2 ^3A1 -457.9800628251
3 ^3A1 -457.9312372880
1 ^1B1 -458.2810304623
2 ^1B1 -458.0639155609
3 ^1B1 -457.8210254799
1 ^3B1 -458.2964049303
2 ^3B1 -458.1156677734
3 ^3B1 -457.8553595937
1 ^1B2 -458.2810304623
2 ^1B2 -458.0639155609
3 ^1B2 -457.8210254799
1 ^3B2 -458.2964049303
2 ^3B2 -458.1156677734
3 ^3B2 -457.8553595937
1 ^1A2 -457.8669670141
2 ^1A2 -457.8665933761
3 ^1A2 -457.7538168389
1 ^3A2 -457.9042007114
2 ^3A2 -457.8648862523
3 ^3A2 -457.7972401933
Total SCF energy: -458.5595894653
Total RSTAR energy: -458.7131458108
Total CCSD energy: -458.7269497386
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.6051601 | 16.46725 | 132817.297 | 95.09 |
| ^1A1 | 2 | 0.8138782 | 22.14675 | 178625.614 | 95.79 |
| ^1A1 | 3 | 0.8414921 | 22.89816 | 184686.165 | 97.59 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5912602 | 16.08901 | 129766.609 | 98.68 |
| ^3A1 | 2 | 0.7291730 | 19.84181 | 160034.970 | 99.41 |
| ^3A1 | 3 | 0.7775087 | 21.15709 | 170643.428 | 99.35 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4288623 | 11.66994 | 94124.402 | 97.15 |
| ^1B1 | 2 | 0.6456552 | 17.56917 | 141704.938 | 97.52 |
| ^1B1 | 3 | 0.8831900 | 24.03282 | 193837.791 | 96.29 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4142071 | 11.27115 | 90907.944 | 99.22 |
| ^3B1 | 2 | 0.5953468 | 16.20021 | 130663.523 | 99.48 |
| ^3B1 | 3 | 0.8501301 | 23.13322 | 186581.985 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4288623 | 11.66994 | 94124.402 | 97.15 |
| ^1B2 | 2 | 0.6456552 | 17.56917 | 141704.938 | 97.52 |
| ^1B2 | 3 | 0.8831900 | 24.03282 | 193837.791 | 96.29 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4142071 | 11.27115 | 90907.944 | 99.22 |
| ^3B2 | 2 | 0.5953468 | 16.20021 | 130663.523 | 99.48 |
| ^3B2 | 3 | 0.8501301 | 23.13322 | 186581.985 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8403319 | 22.86660 | 184431.543 | 97.34 |
| ^1A2 | 2 | 0.8414921 | 22.89817 | 184686.168 | 97.20 |
| ^1A2 | 3 | 0.9532709 | 25.93982 | 209218.786 | 97.37 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8054741 | 21.91806 | 176781.122 | 99.40 |
| ^3A2 | 2 | 0.8409510 | 22.88344 | 184567.416 | 99.12 |
| ^3A2 | 3 | 0.9122593 | 24.82384 | 200217.771 | 99.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.1217896004
2 ^1A1 -457.9130715476
3 ^1A1 -457.8854576474
1 ^3A1 -458.1356895591
2 ^3A1 -457.9977767548
3 ^3A1 -457.9494410663
1 ^1B1 -458.2980874020
2 ^1B1 -458.0812945280
3 ^1B1 -457.8437597690
1 ^3B1 -458.3127426650
2 ^3B1 -458.1316029154
3 ^3B1 -457.8768196545
1 ^1B2 -458.2980874020
2 ^1B2 -458.0812945280
3 ^1B2 -457.8437597690
1 ^3B2 -458.3127426650
2 ^3B2 -458.1316029154
3 ^3B2 -457.8768196545
1 ^1A2 -457.8866177893
2 ^1A2 -457.8854576312
3 ^1A2 -457.7736788001
1 ^3A2 -457.9214756725
2 ^3A2 -457.8859987070
3 ^3A2 -457.8146904439
Total SCF energy: -458.5595894653
Total RSTAR energy: -458.7269497386
Total CC3 energy: -458.7291689019
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.6044479 | 16.44786 | 132660.984 | 94.52 |
| ^1A1 | 2 | 0.8128243 | 22.11807 | 178394.302 | 95.45 |
| ^1A1 | 3 | 0.8392197 | 22.83633 | 184187.432 | 97.22 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5907911 | 16.07624 | 129663.658 | 98.52 |
| ^3A1 | 2 | 0.7281716 | 19.81456 | 159815.203 | 99.38 |
| ^3A1 | 3 | 0.7763685 | 21.12606 | 170393.184 | 99.30 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4281795 | 11.65136 | 93974.533 | 96.91 |
| ^1B1 | 2 | 0.6439646 | 17.52317 | 141333.893 | 97.38 |
| ^1B1 | 3 | 0.8818960 | 23.99761 | 193553.801 | 95.98 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4136300 | 11.25544 | 90781.280 | 99.15 |
| ^3B1 | 2 | 0.5940824 | 16.16581 | 130386.019 | 99.46 |
| ^3B1 | 3 | 0.8492141 | 23.10829 | 186380.945 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4281795 | 11.65136 | 93974.533 | 96.91 |
| ^1B2 | 2 | 0.6439646 | 17.52317 | 141333.893 | 97.38 |
| ^1B2 | 3 | 0.8818960 | 23.99761 | 193553.801 | 95.98 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4136300 | 11.25544 | 90781.280 | 99.15 |
| ^3B2 | 2 | 0.5940824 | 16.16581 | 130386.019 | 99.46 |
| ^3B2 | 3 | 0.8492141 | 23.10829 | 186380.945 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8384208 | 22.81459 | 184012.089 | 97.18 |
| ^1A2 | 2 | 0.8392203 | 22.83635 | 184187.574 | 96.73 |
| ^1A2 | 3 | 0.9514445 | 25.89012 | 208817.931 | 97.25 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8035722 | 21.86631 | 176363.707 | 99.36 |
| ^3A2 | 2 | 0.8386529 | 22.82091 | 184063.037 | 98.89 |
| ^3A2 | 3 | 0.9106357 | 24.77966 | 199861.424 | 99.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.1247209799
2 ^1A1 -457.9163446470
3 ^1A1 -457.8899492052
1 ^3A1 -458.1383778000
2 ^3A1 -458.0009972521
3 ^3A1 -457.9528004240
1 ^1B1 -458.3009894214
2 ^1B1 -458.0852042955
3 ^1B1 -457.8472728870
1 ^3B1 -458.3155389515
2 ^3B1 -458.1350864800
3 ^3B1 -457.8799548249
1 ^1B2 -458.3009894214
2 ^1B2 -458.0852042955
3 ^1B2 -457.8472728870
1 ^3B2 -458.3155389515
2 ^3B2 -458.1350864800
3 ^3B2 -457.8799548249
1 ^1A2 -457.8907481276
2 ^1A2 -457.8899485597
3 ^1A2 -457.7777243943
1 ^3A2 -457.9255967180
2 ^3A2 -457.8905159897
3 ^3A2 -457.8185332420
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 296.255 93.278
Date and time (Linux) : Thu Jan 16 08:14:29 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 minutes 56 seconds
Total wall time used in DALTON: 1 minute 33 seconds
Date and time (Linux) : Thu Jan 16 08:14:29 2020
Host name : nazare094.cluster
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