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BSE-PES/Data/diatomics/HCl/DZ-FC/hcl_hcl-13.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 16 08:24:28 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-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
5 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-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 1.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 0.03641727 Isotope 1
1 : 0.00000000 0.00000000 -1.26358273 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-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 -1.2635827271
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0364172729
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 0.687930 0.000000
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 1 0
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 0.687930
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.463590 0.000000 1.000000 0.000000
IC 0.463590 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1090141.24 MHz ( 36.363198 cm-1)
@ Nuclear repulsion energy : 13.076923076923 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 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 -0.64448909 -1.63812776 -5.46420604
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: 0.06 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.885308 -10.722952 -8.077333 -2.649334 -0.636501
-0.243551 -0.222224 -0.029975 -0.008969
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 16 08:24:28 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
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -458.944644821 2.31D+00 -4.59D+02 5 2 2 0
Virial theorem: -V/T = 1.998506
@ MULPOP H 0.19; Cl -0.19;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -459.252340920 4.08D-01 -3.08D-01 5 2 2 0
Virial theorem: -V/T = 1.992136
@ MULPOP H -0.62; Cl 0.62;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -459.266721073 1.08D-01 -1.44D-02 5 2 2 0
Virial theorem: -V/T = 1.993206
@ MULPOP H -0.63; Cl 0.63;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -459.267982898 1.82D-02 -1.26D-03 5 2 2 0
Virial theorem: -V/T = 1.993053
@ MULPOP H -0.63; Cl 0.63;
-----------------------------------------------------------------------------
@ 5 -459.268028912 2.17D-03 -4.60D-05 5 2 2 0
Virial theorem: -V/T = 1.993032
@ MULPOP H -0.62; Cl 0.62;
-----------------------------------------------------------------------------
@ 6 -459.268029514 3.90D-04 -6.02D-07 5 2 2 0
Virial theorem: -V/T = 1.993039
@ MULPOP H -0.62; Cl 0.62;
-----------------------------------------------------------------------------
@ 7 -459.268029530 8.62D-05 -1.60D-08 5 2 2 0
Virial theorem: -V/T = 1.993038
@ MULPOP H -0.62; Cl 0.62;
-----------------------------------------------------------------------------
@ 8 -459.268029531 1.48D-05 -9.17D-10 5 2 2 0
Virial theorem: -V/T = 1.993038
@ MULPOP H -0.62; Cl 0.62;
-----------------------------------------------------------------------------
@ 9 -459.268029531 5.01D-07 -2.94D-11 5 2 2 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -459.268029531016 5.01D-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 -104.81752835 -10.59704017 -8.08244543 -1.30469078 -0.70466671
0.21376591 0.49394129 0.78801612 0.96565034 1.16047493
1.94504320 3.38986909 5.41625123
2 B1 -8.04584360 -0.49289828 0.71936674 0.89374725 2.14613366
3 B2 -8.04584360 -0.49289828 0.71936674 0.89374725 2.14613366
4 A2 0.96565034
E(LUMO) : 0.21376591 au (symmetry 1)
- E(HOMO) : -0.49289828 au (symmetry 2)
------------------------------------------
gap : 0.70666419 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.024 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -459.268029531016
@ Nuclear repulsion: 13.076923076923
@ Electronic energy: -472.344952607939
@ Final gradient norm: 0.000000501038
Date and time (Linux) : Thu Jan 16 08:24:28 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 0.0267 0.0522 -1.0669 -0.8775 -0.2204 -1.3096
2 H :s -0.0001 -0.0099 -0.0267 0.4821 0.4070 2.9133 -0.4018
3 H :pz 0.0001 0.0067 0.0117 -0.1348 -0.0803 -0.0136 0.1226
4 Cl :s -1.0000 -0.0013 -0.0025 0.0282 0.0170 0.0430 -0.0265
5 Cl :s -0.0003 0.9937 -0.0375 0.1995 0.1205 0.2563 -0.1666
6 Cl :s -0.0009 -0.0015 -0.0224 -0.5336 0.6358 0.1102 -0.1476
7 Cl :s -0.0002 0.0016 0.0101 0.1183 0.1764 -2.4634 1.5768
8 Cl :pz 0.0001 -0.0188 -0.9936 -0.1002 -0.0710 -0.0168 0.0474
9 Cl :pz 0.0001 0.0080 0.0176 0.0855 0.6668 0.0656 0.4373
10 Cl :pz -0.0000 -0.0007 -0.0044 -0.0942 -0.1232 0.7252 -1.7541
11 Cl :dxx 0.0003 -0.0028 -0.0006 0.0012 0.0133 0.0594 0.0996
12 Cl :dyy 0.0003 -0.0028 -0.0006 0.0012 0.0133 0.0594 0.0996
13 Cl :dzz 0.0002 -0.0039 -0.0022 -0.0100 -0.0278 0.0306 -0.1633
Orbital 8 9 10 11 12 13
1 H :s -0.4342 0.0000 -0.4321 1.3033 -0.2473 12.3239
2 H :s -0.3667 -0.0000 -2.6484 -0.1904 -1.5194 -6.3389
3 H :pz -0.0299 -0.0000 -0.2804 -1.3701 -0.1957 2.7262
4 Cl :s -0.1026 -0.0000 -0.2025 0.2018 -0.0459 -0.6479
5 Cl :s -0.6513 -0.0000 -1.3306 1.3491 0.3653 -4.3925
6 Cl :s -1.4796 -0.0000 -3.0851 2.5459 3.2533 -8.6172
7 Cl :s 2.8976 0.0000 6.8798 -2.9618 2.7212 4.2465
8 Cl :pz -0.1531 0.0000 0.0194 -0.1520 -0.0147 1.5997
9 Cl :pz -1.3672 0.0000 0.5555 0.0768 0.1014 6.5020
10 Cl :pz 1.0732 -0.0000 -1.7860 0.7731 -0.7803 -2.8888
11 Cl :dxx -0.0076 -0.5000 -0.3525 0.1874 -1.2085 0.4103
12 Cl :dyy -0.0076 0.5000 -0.3525 0.1874 -1.2085 0.4103
13 Cl :dzz -0.4142 -0.0000 0.0300 -0.6504 -1.1473 -1.0482
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px -0.0006 -0.0403 0.1747 -0.1919 1.8751
2 Cl :px -1.0000 0.0047 0.1552 0.0798 -0.3308
3 Cl :px 0.0012 -0.9756 1.5889 0.6289 -1.5921
4 Cl :px 0.0005 -0.0016 -1.9539 -0.5503 0.6497
5 Cl :dxz 0.0008 0.0218 -0.1220 0.8441 1.2947
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py -0.0006 -0.0403 0.1747 -0.1919 1.8751
2 Cl :py -1.0000 0.0047 0.1552 0.0798 -0.3308
3 Cl :py 0.0012 -0.9756 1.5889 0.6289 -1.5921
4 Cl :py 0.0005 -0.0016 -1.9539 -0.5503 0.6497
5 Cl :dyz 0.0008 0.0218 -0.1220 0.8441 1.2947
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Cl :dxy 1.0000
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Thu Jan 16 08:24:28 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8175
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5970
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0824
Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0458
Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0458
In total frozen-core per symmetry-class: 3 1 1 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 529
Total number of amplitudes in ccsd : 551
Iter. 1: Coupled cluster MP2 energy : -459.4114230187046815
Iter. 1: Coupled cluster CC2 energy : -459.4114211040433133
Iter. 2: Coupled cluster CC2 energy : -459.4117027449502757
Iter. 3: Coupled cluster CC2 energy : -459.4117197916744999
Iter. 4: Coupled cluster CC2 energy : -459.4117180392419755
Iter. 5: Coupled cluster CC2 energy : -459.4117180846376982
Iter. 6: Coupled cluster CC2 energy : -459.4117180886117353
CC2 energy converged to within 0.10D-07 is -459.411718088612
Final 2-norm of the CC vector function: 2.36706627D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.2680295310
Total MP2 energy: -459.4114230187
Total CC2 energy: -459.4117180886
+--------------------------------------------+
! 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: 551
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6181767929 16.8214462199
2 0.8256622081 22.4674115723
3 0.8468531997 23.0440477864
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.793541295761031
@@ 1 2 -458.586055880509321
@@ 1 3 -458.564864888914769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0295 %
Double Excitation Contribution : 2.9705 %
||T1||/||T2|| : 5.7153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.981974 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.068592 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.048115 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.052771 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.048115 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.052771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197007
Printed all double excitations greater than 0.034470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8636 %
Double Excitation Contribution : 2.1364 %
||T1||/||T2|| : 6.7681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.897176 |
| 2 2 | 1 1 | 17 | | 0.243532 |
| 3 3 | 1 1 | 20 | | 0.243538 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.053712 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.032548 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.032549 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.031187 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.031187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.197852
Printed all double excitations greater than 0.029233
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7747 %
Double Excitation Contribution : 1.2253 %
||T1||/||T2|| : 8.9786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 17 | | 0.700104 |
| 3 3 | 1 1 | 20 | | -0.700111 |
+-----------------------------------------------------------------------------+
| 4 2 3 1 | 1 1 1 1 | 15 1 | 359 | -0.024816 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | 395 | 0.024816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022138
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6037786065 16.4296516406
2 0.7328477802 19.9418025139
3 0.7774620525 21.1558186196
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.807939482062693
@@ 1 2 -458.678870308432010
@@ 1 3 -458.634256036097668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1301 %
Double Excitation Contribution (+/-): 0.2133 % / 0.6566 %
||T1||/||T2|| : 10.6749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.982339 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.030137 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | -0.020005 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.023729 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.025673 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | -0.020005 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.023729 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.025673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199128
Printed all double excitations greater than 0.018654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6569 %
Double Excitation Contribution (+/-): 0.0825 % / 0.2606 %
||T1||/||T2|| : 17.0425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.811874 |
| 2 2 | 1 1 | 17 | | -0.376004 |
| 3 3 | 1 1 | 20 | | -0.375999 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.012069 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.013915 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.013915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199657
Printed all double excitations greater than 0.011715
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6360 %
Double Excitation Contribution (+/-): 0.0953 % / 0.2687 %
||T1||/||T2|| : 16.5447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.519372 |
| 1 1 | 3 2 | 11 | | 0.208990 |
| 2 2 | 1 1 | 17 | | 0.578171 |
| 3 3 | 1 1 | 20 | | 0.578174 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.002958 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.004550 |
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.002926 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.007879 |
| 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | 0.006051 |
| 1 1 1 1 | 5 2 2 1 | 13 2 | (+) 80 | -0.003404 |
| 1 1 1 1 | 5 2 2 1 | 13 2 | (-) 80 | -0.002584 |
| 1 1 1 1 | 8 2 2 1 | 16 2 | (-) 122 | -0.003019 |
| 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.002873 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.003300 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.007673 |
| 1 1 1 1 | 5 3 2 2 | 13 11 | (-) 89 | 0.003297 |
| 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | -0.003613 |
| 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | 0.004469 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.002682 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | 0.006928 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.007120 |
| 2 1 2 1 | 2 3 1 1 | 18 3 | (-) 156 | 0.002514 |
| 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | -0.003664 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | 0.003432 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.003106 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | -0.005121 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.003354 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (+) 146 | -0.005708 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.007985 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | 0.004579 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.009305 |
| 2 1 2 1 | 3 2 1 2 | 19 10 | (+) 181 | 0.003086 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | -0.003170 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | 0.005266 |
| 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | -0.004270 |
| 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | 0.004886 |
| 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | -0.002907 |
| 2 1 2 1 | 3 4 1 2 | 19 12 | (+) 183 | -0.002414 |
| 2 1 2 1 | 1 5 1 2 | 17 13 | (-) 149 | -0.002571 |
| 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | -0.005667 |
| 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | 0.004455 |
| 2 1 2 1 | 2 6 1 2 | 18 14 | (-) 167 | 0.003821 |
| 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | 0.004469 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.002682 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | 0.006928 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.007119 |
| 3 1 3 1 | 2 3 1 1 | 21 3 | (-) 213 | 0.002514 |
| 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | 0.003664 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | 0.003432 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.003105 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | -0.005122 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.003354 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (+) 200 | -0.005708 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.007986 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | 0.004580 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.009305 |
| 3 1 3 1 | 3 2 1 2 | 22 10 | (+) 241 | 0.003086 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | -0.003170 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | 0.005266 |
| 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | -0.004269 |
| 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | -0.004886 |
| 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | 0.002907 |
| 3 1 3 1 | 3 4 1 2 | 22 12 | (+) 243 | 0.002414 |
| 3 1 3 1 | 1 5 1 2 | 20 13 | (-) 203 | -0.002572 |
| 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | -0.005667 |
| 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | 0.004455 |
| 3 1 3 1 | 2 6 1 2 | 21 14 | (-) 224 | 0.003821 |
| 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.008316 |
| 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.002944 |
| 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.002944 |
| 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.005211 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 255 | 0.002524 |
| 2 2 1 1 | 2 1 2 1 | 5 1 | (+) 264 | 0.003032 |
| 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.006035 |
| 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.003062 |
| 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.007512 |
| 2 2 1 1 | 3 2 2 2 | 6 5 | (-) 273 | -0.002493 |
| 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | -0.005931 |
| 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | -0.003250 |
| 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.009156 |
| 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | 0.003618 |
| 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | -0.003836 |
| 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | 0.005132 |
| 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | 0.003325 |
| 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | -0.008092 |
| 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | 0.002489 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.004433 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | 0.007842 |
| 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | -0.003902 |
| 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | 0.003923 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | -0.003663 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.009156 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | 0.004886 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | 0.008092 |
| 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | -0.002907 |
| 4 2 3 1 | 1 3 1 2 | 15 6 | (+) 364 | -0.002414 |
| 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | -0.003923 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.003167 |
| 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | 0.003809 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | -0.006338 |
| 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.003275 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.003809 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | 0.006338 |
| 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.008136 |
| 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.003275 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 375 | 0.002525 |
| 3 3 1 1 | 2 1 2 1 | 5 1 | (+) 384 | 0.003032 |
| 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.006036 |
| 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.003062 |
| 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.007512 |
| 3 3 1 1 | 3 2 2 2 | 6 5 | (-) 393 | -0.002493 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | -0.003664 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.009157 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | 0.004886 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | 0.008092 |
| 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | -0.002907 |
| 4 3 2 1 | 1 3 1 2 | 7 6 | (+) 400 | -0.002414 |
| 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | -0.003923 |
| 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | -0.005931 |
| 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | -0.003250 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.009158 |
| 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | 0.003619 |
| 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | -0.003836 |
| 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | 0.005133 |
| 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | 0.003325 |
| 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | 0.008092 |
| 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | 0.002490 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.004433 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | 0.007842 |
| 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | -0.003902 |
| 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | -0.003923 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.003807 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | -0.006338 |
| 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.003274 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.003151 |
| 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | -0.003808 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | 0.006338 |
| 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.003274 |
| 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.002873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199636
Printed all double excitations greater than 0.002413
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4280340666 11.6473994406
2 0.6408111649 17.4373588142
3 0.8839992838 24.0548441521
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.983684022034424
@@ 2 2 -458.770906923709390
@@ 2 3 -458.527718804839026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0275 %
Double Excitation Contribution : 1.9725 %
||T1||/||T2|| : 7.0497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.987890 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.047572 |
| 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.028216 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.028357 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.034319 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.060356 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.031765 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.028216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198018
Printed all double excitations greater than 0.028089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5769 %
Double Excitation Contribution : 1.4231 %
||T1||/||T2|| : 8.3228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.978542 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.036976 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.029293 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.027736 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.031858 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.027736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.023859
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0603 %
Double Excitation Contribution : 1.9397 %
||T1||/||T2|| : 7.1101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.974499 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.035127 |
| 2 1 1 1 | 2 6 1 2 | 2 14 | 197 | 0.028269 |
| 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | 0.038484 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.032499 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.029026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198051
Printed all double excitations greater than 0.027855
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4138147235 11.2604714330
2 0.5874685839 15.9858333473
3 0.8512204376 23.1628863757
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.997903365109607
@@ 2 2 -458.824249504728812
@@ 2 3 -458.560497650982541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3913 %
Double Excitation Contribution (+/-): 0.1691 % / 0.4395 %
||T1||/||T2|| : 12.7784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.992110 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.019266 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.023528 |
| 2 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.017955 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.016904 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.025616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199390
Printed all double excitations greater than 0.015604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6775 %
Double Excitation Contribution (+/-): 0.0678 % / 0.2547 %
||T1||/||T2|| : 17.5819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.972510 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.015194 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.013315 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.013315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.199677
Printed all double excitations greater than 0.011357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5016 %
Double Excitation Contribution (+/-): 0.1169 % / 0.3816 %
||T1||/||T2|| : 14.1294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.962856 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.018580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.199501
Printed all double excitations greater than 0.014120
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4280340666 11.6473994406
2 0.6408111649 17.4373588142
3 0.8839992838 24.0548441521
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.983684022034424
@@ 3 2 -458.770906923709447
@@ 3 3 -458.527718804839083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0275 %
Double Excitation Contribution : 1.9725 %
||T1||/||T2|| : 7.0497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.987890 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.028357 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.047572 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.028216 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.034319 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.060356 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.031765 |
| 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.028216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198018
Printed all double excitations greater than 0.028089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5769 %
Double Excitation Contribution : 1.4231 %
||T1||/||T2|| : 8.3228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.978542 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.031858 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.029293 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.027736 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.036976 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.027736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.023859
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0603 %
Double Excitation Contribution : 1.9397 %
||T1||/||T2|| : 7.1101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.974499 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 7 2 2 | 6 15 | 216 | 0.028269 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.035127 |
| 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | 0.038484 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.032499 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.029026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198051
Printed all double excitations greater than 0.027855
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4138147235 11.2604714330
2 0.5874685839 15.9858333473
3 0.8512204376 23.1628863757
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.997903365109607
@@ 3 2 -458.824249504728812
@@ 3 3 -458.560497650982541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3913 %
Double Excitation Contribution (+/-): 0.1691 % / 0.4395 %
||T1||/||T2|| : 12.7784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.992110 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.023528 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.016904 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.025616 |
| 1 1 3 1 | 5 6 1 2 | 12 14 | (+) 207 | 0.017955 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.019266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199390
Printed all double excitations greater than 0.015604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6775 %
Double Excitation Contribution (+/-): 0.0678 % / 0.2547 %
||T1||/||T2|| : 17.5819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.972510 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.015194 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.013315 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.013315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.199677
Printed all double excitations greater than 0.011357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5016 %
Double Excitation Contribution (+/-): 0.1169 % / 0.3816 %
||T1||/||T2|| : 14.1294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.962856 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.018580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.199501
Printed all double excitations greater than 0.014120
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8462919064 23.0287742195
2 0.8468531567 23.0440466167
3 0.9476436057 25.7866942494
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.565426182186229
@@ 4 2 -458.564864931900104
@@ 4 3 -458.464074482891249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6446 %
Double Excitation Contribution : 1.3554 %
||T1||/||T2|| : 8.5309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.697752 |
| 3 2 | 1 1 | 3 | | -0.697746 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.024760 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.024760 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.024760 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.024760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198640
Printed all double excitations greater than 0.023285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6151 %
Double Excitation Contribution : 1.3849 %
||T1||/||T2|| : 8.4384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.699492 |
| 3 2 | 1 1 | 3 | | 0.699590 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.024796 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.024793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198610
Printed all double excitations greater than 0.023537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6668 %
Double Excitation Contribution : 1.3332 %
||T1||/||T2|| : 8.6028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.698130 |
| 3 2 | 2 1 | 4 | | -0.698129 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | -0.025693 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.025693 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.025693 |
| 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | -0.025693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198662
Printed all double excitations greater than 0.023093
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8090852506 22.0163296121
2 0.8485600228 23.0904928057
3 0.9049971177 24.6262242797
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.602632838033685
@@ 4 2 -458.563158065808636
@@ 4 3 -458.506720970872948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6465 %
Double Excitation Contribution (+/-): 0.0856 % / 0.2679 %
||T1||/||T2|| : 16.7888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.700038 |
| 3 2 | 1 1 | 3 | | 0.700039 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.002848 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.008188 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.002848 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.003085 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004779 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.003085 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.007879 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004779 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.008188 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.007879 |
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.002824 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.005531 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.006937 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.004078 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.006765 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.004844 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005237 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.011761 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.002561 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.004229 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.003147 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.006683 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.002383 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | 0.005051 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.007691 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.003162 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.003122 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.004440 |
| 1 2 3 1 | 8 2 1 2 | 15 5 | (+) 75 | -0.002530 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.005237 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.011760 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.002561 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | 0.005051 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.007691 |
| 3 1 1 2 | 2 1 2 1 | 5 7 | (+) 95 | -0.002530 |
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.002824 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.005531 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.006937 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.004229 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.004078 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | 0.003147 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.003162 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.006765 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.006683 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.003122 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.004844 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.004440 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.002383 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.005831 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.005160 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.002794 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.011564 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.008612 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.003020 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004093 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.004480 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.005160 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.002794 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.008612 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.005831 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.005993 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.003056 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.003020 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.005993 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.006581 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.008411 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004093 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.003056 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.008666 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.008411 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004479 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | 0.002776 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.003293 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003669 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.005216 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.006947 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.005515 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.004913 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.005492 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.003678 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.007766 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.002828 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004437 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.005701 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (-) 301 | -0.002400 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003134 |
| 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | 0.002776 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.003416 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003669 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.005217 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.006947 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.003181 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.005515 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.004913 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.005492 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003188 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.004361 |
| 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.005037 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.004543 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.003678 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003416 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.003181 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.004361 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.003293 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.007766 |
| 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005037 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003188 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004437 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.002827 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.005701 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (-) 367 | -0.002400 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.004543 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199646
Printed all double excitations greater than 0.002378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5924 %
Double Excitation Contribution (+/-): 0.0846 % / 0.3230 %
||T1||/||T2|| : 15.6304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.701338 |
| 3 2 | 1 1 | 3 | | -0.701338 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.010365 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004058 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | 0.008182 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.004058 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.003223 |
| 3 2 1 1 | 1 1 1 2 | 1 4 | (+) 46 | -0.003674 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | 0.005340 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | 0.003223 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | -0.007890 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.005340 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.008182 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.007890 |
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | 0.002930 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | -0.005705 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | -0.007165 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | -0.004144 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | 0.006991 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | 0.004989 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.005395 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.006991 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | 0.004416 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | 0.003223 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | -0.006868 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.006868 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.003335 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.003121 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.004522 |
| 1 2 3 1 | 8 2 1 2 | 15 5 | (-) 75 | -0.003121 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.005395 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.006991 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.006868 |
| 3 1 1 2 | 2 1 2 1 | 5 7 | (-) 95 | -0.003121 |
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.002930 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.005705 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.007165 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.004416 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.004144 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | 0.003223 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.003335 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.006991 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.006868 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.003121 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.004989 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.004521 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | 0.005971 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.007426 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.010813 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.007264 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (+) 142 | 0.005808 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.006321 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.005971 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.003428 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | -0.004936 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.004406 |
| 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | 0.008985 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.007263 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.006321 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.005971 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.005971 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | 0.006062 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | -0.004260 |
| 1 1 3 2 | 2 4 1 1 | 9 10 | (-) 144 | 0.004212 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.003428 |
| 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | 0.004419 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.003428 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | 0.003428 |
| 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | -0.008985 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | 0.004406 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004936 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (+) 173 | -0.006251 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.006062 |
| 1 1 3 2 | 2 6 1 1 | 9 12 | (+) 174 | -0.003946 |
| 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | 0.004419 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.004406 |
| 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | -0.003043 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004406 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | -0.007057 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | -0.005614 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | -0.002800 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | -0.004242 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003781 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.005395 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.007057 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.005639 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.005002 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.005614 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | 0.007057 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | -0.003758 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | -0.010875 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | 0.002863 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | 0.004569 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | -0.005821 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | 0.003326 |
| 3 1 2 1 | 2 6 1 2 | 4 14 | (-) 333 | -0.003118 |
| 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | 0.002800 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | 0.005614 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | -0.003569 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.003781 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.005395 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | 0.007057 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | 0.003270 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.005639 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.005002 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | -0.005614 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | -0.002938 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | -0.003915 |
| 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | 0.005129 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | -0.002945 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | 0.006280 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.003758 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003569 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.003271 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.003915 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004242 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.010875 |
| 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005129 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.002938 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004569 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.002945 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.002863 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.005821 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.006280 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003327 |
| 3 3 2 3 | 1 3 1 1 | 3 22 | (-) 396 | 0.003118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199592
Printed all double excitations greater than 0.002554
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7263 %
Double Excitation Contribution (+/-): 0.0561 % / 0.2176 %
||T1||/||T2|| : 19.0887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.695934 |
| 3 2 | 2 1 | 4 | | 0.695926 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.012072 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.012073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.199726
Printed all double excitations greater than 0.010463
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 529
Total number of amplitudes in ccsd : 551
Iter. 1: Coupled cluster RSTAR energy : -459.4117180886117353
Iter. 1: Coupled cluster CCSD energy : -459.4240655020308850
Iter. 2: Coupled cluster CCSD energy : -459.4263137864006694
Iter. 3: Coupled cluster CCSD energy : -459.4263989264855468
Iter. 4: Coupled cluster CCSD energy : -459.4263901175766023
Iter. 5: Coupled cluster CCSD energy : -459.4263898649942917
Iter. 6: Coupled cluster CCSD energy : -459.4263903857340665
Iter. 7: Coupled cluster CCSD energy : -459.4263903387989103
Iter. 8: Coupled cluster CCSD energy : -459.4263903387651453
CCSD energy converged to within 0.10D-07 is -459.426390338765
Final 2-norm of the CC vector function: 4.10211686D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.2680295310
Total RSTAR energy: -459.4117180886
Total CCSD energy: -459.4263903388
+--------------------------------------------+
! 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: 551
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 0.6077667431 16.5381743554
2 0.8149284635 22.1753315244
3 0.8420481122 22.9132947037
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.818623595708118
@@ 1 2 -458.611461875247414
@@ 1 3 -458.584342226589001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0934 %
Double Excitation Contribution : 4.9066 %
||T1||/||T2|| : 4.4023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.972387 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.086742 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.052000 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.069088 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.052000 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.069088 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | -0.044827 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | -0.044827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.195032
Printed all double excitations greater than 0.044302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7647 %
Double Excitation Contribution : 4.2353 %
||T1||/||T2|| : 4.7551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.889350 |
| 2 2 | 1 1 | 17 | | 0.238554 |
| 3 3 | 1 1 | 20 | | 0.238554 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.079034 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | 163 | -0.042062 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | 220 | -0.042062 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.047475 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.045590 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | 0.045590 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.047475 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | 0.045590 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | 0.045590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.195719
Printed all double excitations greater than 0.041160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6023 %
Double Excitation Contribution : 2.3977 %
||T1||/||T2|| : 6.3802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 17 | | 0.696601 |
| 3 3 | 1 1 | 20 | | -0.696601 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 1 | 17 1 | 137 | 0.007491 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.006913 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | 146 | 0.010907 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | 147 | -0.012510 |
| 3 1 3 1 | 1 1 1 1 | 20 1 | 191 | -0.007491 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.006913 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | 200 | -0.010907 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | 201 | 0.012510 |
| 2 2 2 2 | 1 1 1 1 | 17 17 | 153 | -0.026322 |
| 2 2 2 2 | 2 1 1 1 | 18 17 | 170 | -0.017118 |
| 2 2 2 2 | 2 2 1 1 | 18 18 | 171 | 0.016489 |
| 3 3 3 3 | 1 1 1 1 | 20 20 | 210 | 0.026322 |
| 3 3 3 3 | 2 1 1 1 | 21 20 | 230 | 0.017118 |
| 3 3 3 3 | 2 2 1 1 | 21 21 | 231 | -0.016489 |
| 2 2 1 1 | 1 1 1 1 | 1 1 | 254 | -0.011894 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | 255 | 0.010390 |
| 2 2 1 1 | 2 1 2 1 | 5 1 | 264 | 0.018755 |
| 2 2 1 1 | 1 2 2 1 | 4 2 | 261 | 0.009586 |
| 2 2 1 1 | 2 1 2 2 | 5 4 | 267 | -0.021301 |
| 2 2 1 1 | 3 1 2 2 | 6 4 | 272 | -0.007030 |
| 1 2 2 1 | 2 1 1 1 | 8 1 | 282 | -0.014313 |
| 1 2 2 1 | 3 1 1 1 | 9 1 | 290 | -0.006636 |
| 1 2 2 1 | 4 1 1 1 | 10 1 | 299 | 0.016599 |
| 1 2 2 1 | 1 1 1 2 | 7 4 | 278 | -0.007373 |
| 1 2 2 1 | 2 1 1 2 | 8 4 | 285 | 0.011925 |
| 1 2 2 1 | 4 1 1 2 | 10 4 | 302 | -0.017434 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | 0.012315 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.007358 |
| 1 2 2 1 | 3 2 1 2 | 9 5 | 294 | 0.008178 |
| 1 2 2 1 | 4 2 1 2 | 10 5 | 303 | 0.007945 |
| 1 2 2 1 | 5 2 1 2 | 11 5 | 313 | 0.009576 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | 359 | -0.029144 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | 362 | 0.020542 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.014496 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.028029 |
| 1 1 2 2 | 3 1 1 1 | 9 7 | 296 | -0.027752 |
| 1 1 2 2 | 4 1 1 1 | 10 7 | 305 | 0.028464 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.018983 |
| 1 1 2 2 | 5 2 1 1 | 11 8 | 316 | -0.017718 |
| 1 1 2 2 | 5 3 1 1 | 11 9 | 317 | -0.013947 |
| 1 1 2 2 | 4 4 1 1 | 10 10 | 308 | 0.013214 |
| 1 1 2 2 | 5 4 1 1 | 11 10 | 318 | 0.023871 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | 365 | -0.012960 |
| 4 1 3 2 | 1 3 1 1 | 15 9 | 367 | -0.007655 |
| 4 1 3 2 | 1 5 1 1 | 15 11 | 369 | -0.009158 |
| 4 4 3 3 | 1 1 1 1 | 15 15 | 373 | -0.013014 |
| 3 3 1 1 | 1 1 1 1 | 1 1 | 374 | 0.011894 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | 375 | -0.010390 |
| 3 3 1 1 | 2 1 2 1 | 5 1 | 384 | -0.018755 |
| 3 3 1 1 | 1 2 2 1 | 4 2 | 381 | -0.009586 |
| 3 3 1 1 | 2 1 2 2 | 5 4 | 387 | 0.021301 |
| 3 3 1 1 | 3 1 2 2 | 6 4 | 392 | 0.007030 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | 395 | 0.029144 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | 398 | -0.020542 |
| 1 3 3 1 | 2 1 1 1 | 9 1 | 410 | 0.014313 |
| 1 3 3 1 | 3 1 1 1 | 10 1 | 419 | 0.006636 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | 429 | 0.016599 |
| 1 3 3 1 | 1 1 1 2 | 8 4 | 405 | 0.007373 |
| 1 3 3 1 | 2 1 1 2 | 9 4 | 413 | -0.011925 |
| 1 3 3 1 | 4 1 1 2 | 11 4 | 432 | -0.017434 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | -0.012315 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | 0.007358 |
| 1 3 3 1 | 3 2 1 2 | 10 5 | 423 | -0.008178 |
| 1 3 3 1 | 4 2 1 2 | 11 5 | 433 | 0.007945 |
| 1 3 3 1 | 5 2 1 2 | 12 5 | 444 | -0.009576 |
| 4 4 2 2 | 1 1 1 1 | 7 7 | 401 | 0.013014 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | 408 | 0.012960 |
| 1 4 3 2 | 3 1 1 1 | 10 7 | 425 | 0.007655 |
| 1 4 3 2 | 5 1 1 1 | 12 7 | 446 | 0.009158 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.014496 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.028029 |
| 1 1 3 3 | 3 1 1 1 | 10 8 | 426 | 0.027752 |
| 1 1 3 3 | 4 1 1 1 | 11 8 | 436 | 0.028464 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | -0.018983 |
| 1 1 3 3 | 5 2 1 1 | 12 9 | 448 | 0.017718 |
| 1 1 3 3 | 5 3 1 1 | 12 10 | 449 | 0.013947 |
| 1 1 3 3 | 4 4 1 1 | 11 11 | 439 | -0.013214 |
| 1 1 3 3 | 5 4 1 1 | 12 11 | 450 | 0.023871 |
| 3 4 2 1 | 1 1 1 1 | 3 1 | 497 | 0.021015 |
| 3 4 2 1 | 1 1 1 2 | 3 2 | 498 | -0.018244 |
| 2 4 3 1 | 1 1 1 1 | 6 1 | 509 | -0.021015 |
| 2 4 3 1 | 1 1 1 2 | 6 2 | 510 | 0.018244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.197588
Printed all double excitations greater than 0.006194
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
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 0.5946848224 16.1821971869
2 0.7284485483 19.8220933253
3 0.7737093945 21.0537036017
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.831705516338388
@@ 1 2 -458.697941790452376
@@ 1 3 -458.652680944225949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6668 %
Double Excitation Contribution (+/-): 0.2211 % / 1.1120 %
||T1||/||T2|| : 8.6029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.982037 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.038219 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.026959 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.034219 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.026959 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.034219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198662
Printed all double excitations greater than 0.023093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3668 %
Double Excitation Contribution (+/-): 0.1045 % / 0.5287 %
||T1||/||T2|| : 12.5273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.839678 |
| 2 2 | 1 1 | 17 | | -0.343527 |
| 3 3 | 1 1 | 20 | | -0.343526 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.018541 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.018192 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.016923 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.018192 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.016923 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | -0.016189 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | 0.016189 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | -0.016189 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | 0.016189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199366
Printed all double excitations greater than 0.015914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4109 %
Double Excitation Contribution (+/-): 0.1123 % / 0.4767 %
||T1||/||T2|| : 12.9906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.472923 |
| 2 2 | 1 1 | 17 | | 0.599664 |
| 3 3 | 1 1 | 20 | | 0.599666 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.005583 |
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.004158 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.009911 |
| 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | 0.007892 |
| 1 1 1 1 | 8 2 2 1 | 16 2 | (-) 122 | -0.003391 |
| 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.003872 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.011822 |
| 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | -0.003361 |
| 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | 0.005351 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.003250 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | 0.006486 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.007444 |
| 2 1 2 1 | 2 3 1 1 | 18 3 | (-) 156 | 0.003138 |
| 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | -0.003824 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | 0.003573 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.003540 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | -0.005464 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.004995 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (+) 146 | -0.003798 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.010105 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | 0.006110 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.012637 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | -0.003741 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | 0.007199 |
| 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | -0.006346 |
| 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | 0.004780 |
| 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | -0.003660 |
| 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | -0.006171 |
| 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | 0.004399 |
| 2 1 2 1 | 2 6 1 2 | 18 14 | (-) 167 | 0.003703 |
| 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | 0.005351 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.003250 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | 0.006486 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.007444 |
| 3 1 3 1 | 2 3 1 1 | 21 3 | (-) 213 | 0.003138 |
| 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | 0.003824 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | 0.003573 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.003540 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | -0.005464 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.004995 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (+) 200 | -0.003798 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.010105 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | 0.006110 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.012637 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | -0.003741 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | 0.007199 |
| 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | -0.006346 |
| 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | -0.004780 |
| 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | 0.003660 |
| 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | -0.006171 |
| 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | 0.004399 |
| 3 1 3 1 | 2 6 1 2 | 21 14 | (-) 224 | 0.003703 |
| 2 2 2 2 | 3 1 1 1 | 19 17 | (-) 188 | 0.003455 |
| 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.011520 |
| 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.003930 |
| 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.003930 |
| 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.005888 |
| 3 3 3 3 | 3 1 1 1 | 22 20 | (-) 251 | 0.003455 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 255 | 0.003164 |
| 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.007093 |
| 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.004733 |
| 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.009828 |
| 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | -0.007930 |
| 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | -0.005104 |
| 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.011731 |
| 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | 0.005123 |
| 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | -0.005824 |
| 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | 0.007888 |
| 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | 0.005803 |
| 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | -0.010850 |
| 1 2 2 1 | 5 1 1 2 | 11 4 | (-) 312 | -0.003244 |
| 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | 0.004111 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.006570 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | 0.012120 |
| 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | -0.005370 |
| 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | 0.004434 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | -0.003824 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.011731 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | 0.004780 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | 0.010850 |
| 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | -0.003660 |
| 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | -0.004434 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.004600 |
| 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | 0.004948 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | -0.009416 |
| 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.003999 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.004948 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | 0.009416 |
| 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.010408 |
| 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.003999 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 375 | 0.003164 |
| 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.007093 |
| 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.004733 |
| 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.009828 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | -0.003824 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.011731 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | 0.004780 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | 0.010850 |
| 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | -0.003660 |
| 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | -0.004434 |
| 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | -0.007930 |
| 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | -0.005104 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.011731 |
| 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | 0.005123 |
| 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | -0.005824 |
| 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | 0.007888 |
| 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | 0.005803 |
| 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | 0.010850 |
| 1 3 3 1 | 5 1 1 2 | 12 4 | (-) 443 | -0.003244 |
| 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | 0.004111 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.006570 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | 0.012120 |
| 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | -0.005370 |
| 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | -0.004434 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.004948 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | -0.009416 |
| 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.003999 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.004601 |
| 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | -0.004948 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | 0.009416 |
| 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.003999 |
| 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.003872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199410
Printed all double excitations greater than 0.003070
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
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 0.4247744535 11.5587008557
2 0.6372925363 17.3416120607
3 0.8748755346 23.8065743074
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.001615885305910
@@ 2 2 -458.789097802417757
@@ 2 3 -458.551514804184364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1545 %
Double Excitation Contribution : 2.8455 %
||T1||/||T2|| : 5.8433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.983408 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.052944 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.036507 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.034159 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.074967 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.037317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.197134
Printed all double excitations greater than 0.033737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5372 %
Double Excitation Contribution : 2.4628 %
||T1||/||T2|| : 6.2931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.974017 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.051188 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.042150 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.032767 |
| 1 1 2 1 | 2 7 1 1 | 8 7 | 98 | -0.031571 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.046066 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.032767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.197522
Printed all double excitations greater than 0.031387
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2251 %
Double Excitation Contribution : 3.7749 %
||T1||/||T2|| : 5.0488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.966048 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.051875 |
| 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | 0.057749 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.046429 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.043001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.196189
Printed all double excitations greater than 0.038858
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
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 0.4111846820 11.1889043640
2 0.5854192666 15.9300685865
3 0.8436316377 22.9563846264
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.015205656732292
@@ 2 2 -458.840971072195430
@@ 2 3 -458.582758701020396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1992 %
Double Excitation Contribution (+/-): 0.1701 % / 0.6307 %
||T1||/||T2|| : 11.1299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.991126 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.019113 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.027245 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.031100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199198
Printed all double excitations greater than 0.017897
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4919 %
Double Excitation Contribution (+/-): 0.0708 % / 0.4373 %
||T1||/||T2|| : 13.9934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.972366 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.020420 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.016928 |
| 1 1 2 1 | 2 7 1 1 | 8 7 | (-) 98 | -0.015086 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.016928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199491
Printed all double excitations greater than 0.014256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0856 %
Double Excitation Contribution (+/-): 0.1339 % / 0.7805 %
||T1||/||T2|| : 10.4094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.962882 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.029386 |
| 1 1 2 1 | 1 5 1 2 | 7 13 | (-) 187 | -0.023486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.199083
Printed all double excitations greater than 0.019125
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
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 0.4247744535 11.5587008557
2 0.6372925363 17.3416120607
3 0.8748755346 23.8065743074
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.001615885305910
@@ 3 2 -458.789097802417757
@@ 3 3 -458.551514804184364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1545 %
Double Excitation Contribution : 2.8455 %
||T1||/||T2|| : 5.8433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.983408 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.036507 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.052944 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.034159 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.074967 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.037317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.197134
Printed all double excitations greater than 0.033737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5372 %
Double Excitation Contribution : 2.4628 %
||T1||/||T2|| : 6.2931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.974017 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.046066 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.042150 |
| 1 1 3 1 | 1 7 1 1 | 8 7 | 98 | -0.031571 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.032767 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.051188 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.032767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.197522
Printed all double excitations greater than 0.031387
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2251 %
Double Excitation Contribution : 3.7749 %
||T1||/||T2|| : 5.0488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.966048 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.051875 |
| 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | 0.057749 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.046429 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.043001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.196189
Printed all double excitations greater than 0.038858
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
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 0.4111846820 11.1889043640
2 0.5854192666 15.9300685865
3 0.8436316377 22.9563846264
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.015205656732292
@@ 3 2 -458.840971072195430
@@ 3 3 -458.582758701020396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1992 %
Double Excitation Contribution (+/-): 0.1701 % / 0.6307 %
||T1||/||T2|| : 11.1299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.991126 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.027245 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.031100 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.019113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199198
Printed all double excitations greater than 0.017897
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4919 %
Double Excitation Contribution (+/-): 0.0708 % / 0.4373 %
||T1||/||T2|| : 13.9934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.972366 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.020420 |
| 1 1 3 1 | 1 7 1 1 | 8 7 | (-) 98 | -0.015086 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.016928 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.016928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199491
Printed all double excitations greater than 0.014256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0856 %
Double Excitation Contribution (+/-): 0.1339 % / 0.7805 %
||T1||/||T2|| : 10.4094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.962882 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.029386 |
| 1 1 3 1 | 7 6 1 2 | 14 14 | (-) 209 | -0.023486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.199083
Printed all double excitations greater than 0.019125
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
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 0.8405429362 22.8723367813
2 0.8420480463 22.9132929101
3 0.9418875422 25.6300637932
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.585847402587945
@@ 4 2 -458.584342292500935
@@ 4 3 -458.484502796572087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3149 %
Double Excitation Contribution : 2.6851 %
||T1||/||T2|| : 6.0201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.693977 |
| 3 2 | 1 1 | 3 | | -0.693975 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007444 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.019961 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.007444 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.009909 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.009909 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | 0.023372 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | 0.007377 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.019961 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.023372 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.007377 |
| 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | 0.006586 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.014286 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.015113 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | 0.007729 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.030264 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.030264 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.012404 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.021619 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.021619 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | 0.007915 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | -0.007880 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.010679 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.030265 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.021619 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.006586 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.014286 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.015113 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.012404 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | -0.007915 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | -0.007729 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.007880 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.030265 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.021619 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.010679 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.029410 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.014465 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | 0.007071 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.029410 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.018722 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.024680 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.014464 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | -0.007071 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.029410 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.029410 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.018722 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.006827 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.018722 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.018722 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.024680 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.006827 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.024680 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.024680 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.021443 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.019088 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.007877 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.021443 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.011580 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.019088 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.021443 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.022622 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007264 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.006945 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.013628 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.019088 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.021443 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.011555 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.011580 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.019088 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.011931 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.022622 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | 0.008206 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.013628 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.011555 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.022622 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.007877 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.022622 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.011931 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.006945 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.008206 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007264 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.013628 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.013628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.197297
Printed all double excitations greater than 0.006555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2585 %
Double Excitation Contribution : 2.7415 %
||T1||/||T2|| : 5.9562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.695379 |
| 3 2 | 1 1 | 3 | | 0.695366 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.023747 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.010371 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | 0.018722 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.010371 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.009569 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | 0.009569 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.021263 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.007017 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.018722 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.021263 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.007017 |
| 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | -0.007360 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | 0.012292 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | -0.014288 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | -0.006623 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.029092 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.016569 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.011903 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.020506 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.017403 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | -0.007345 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.008163 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.009559 |
| 1 2 3 1 | 8 2 1 2 | 15 5 | 75 | -0.007932 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.016569 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.017403 |
| 3 1 1 2 | 2 1 2 1 | 5 7 | 95 | -0.007932 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.007360 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.012293 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.014288 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.011904 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | -0.007345 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | -0.006624 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.008164 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.029093 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.020507 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.009559 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.028415 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.028948 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.027984 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | -0.027708 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | -0.012935 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | 0.018950 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.023829 |
| 1 1 3 2 | 8 1 1 1 | 15 7 | 105 | 0.026381 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.027983 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | -0.027708 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.012936 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.028416 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | -0.017687 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.018950 |
| 1 1 3 2 | 2 4 1 1 | 9 10 | 144 | -0.010890 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.007641 |
| 1 1 3 2 | 4 4 1 1 | 11 10 | 146 | -0.013922 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | -0.007641 |
| 1 1 3 2 | 3 5 1 1 | 10 11 | 160 | 0.025982 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.009142 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.017687 |
| 1 1 3 2 | 2 6 1 1 | 9 12 | 174 | -0.013922 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.009142 |
| 1 1 3 2 | 4 6 1 1 | 11 12 | 176 | 0.008313 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.023829 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.009096 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.020978 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.012488 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.018211 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | 270 | 0.007478 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.032212 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.006901 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.014700 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.020978 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.010887 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | -0.012488 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.018211 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.010905 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.020337 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | -0.008580 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.018219 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | 336 | 0.007478 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.010888 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.020337 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.009096 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.032212 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.010906 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.008580 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.006901 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.018219 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.014700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.197239
Printed all double excitations greater than 0.006623
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4179 %
Double Excitation Contribution : 2.5821 %
||T1||/||T2|| : 6.1423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.694875 |
| 3 2 | 2 1 | 4 | | -0.694876 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | -0.032140 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.032140 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.032140 |
| 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | -0.032140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197401
Printed all double excitations greater than 0.032138
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
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 0.8057279503 21.9249728247
2 0.8415181571 22.8988738912
3 0.9015679999 24.5329132367
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.620662388452104
@@ 4 2 -458.584872181713706
@@ 4 3 -458.524822338866272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4012 %
Double Excitation Contribution (+/-): 0.0925 % / 0.5064 %
||T1||/||T2|| : 12.8836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.699751 |
| 3 2 | 1 1 | 3 | | 0.699751 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003489 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009463 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003489 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.004805 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004571 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.004805 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.010868 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003561 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004571 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.009463 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.010868 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003561 |
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.003469 |
| 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003314 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.006714 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.008870 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.006168 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.007498 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.006426 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005084 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.014790 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.003459 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006275 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.005151 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.007884 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003967 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | 0.004691 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.010798 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | -0.003283 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.003991 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.003873 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.005008 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.005084 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.014790 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.003459 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | 0.004691 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.010798 |
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.003469 |
| 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003314 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.006714 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.008870 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006275 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.003283 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.006168 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | 0.005151 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.003991 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.007498 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.007884 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.003873 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.006426 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.005008 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003967 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.007157 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.007401 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.003872 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.012562 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.014404 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.003537 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004655 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.004849 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.007402 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.003872 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.014404 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.007157 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.009479 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.003591 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.003537 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.009479 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.007726 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.012152 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004655 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.003591 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.009028 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.012152 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004849 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004822 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003930 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.004403 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.010899 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.006159 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.006638 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.009558 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.003865 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003143 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.011974 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004304 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004458 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006555 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | -0.003295 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003642 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004091 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (-) 271 | 0.003127 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003930 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.004403 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.010899 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.005570 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.006159 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.006638 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.009558 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003699 |
| 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003684 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.005840 |
| 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.005312 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.003864 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.006676 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.003865 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003143 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.004091 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (-) 337 | 0.003127 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.005570 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.005840 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004822 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.011974 |
| 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005312 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003699 |
| 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003684 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004458 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003864 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004304 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006555 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | -0.003295 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.006676 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199400
Printed all double excitations greater than 0.003095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1511 %
Double Excitation Contribution (+/-): 0.1226 % / 0.7263 %
||T1||/||T2|| : 10.8076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.700973 |
| 3 2 | 1 1 | 3 | | -0.700973 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.019029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199149
Printed all double excitations greater than 0.018427
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4868 %
Double Excitation Contribution (+/-): 0.0640 % / 0.4492 %
||T1||/||T2|| : 13.9231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.696407 |
| 3 2 | 2 1 | 4 | | 0.696407 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.016551 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.016551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199486
Printed all double excitations greater than 0.014328
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 529
Total number of amplitudes in ccsd : 551
Iter. 1: Coupled cluster RSTAR energy : -459.4263903387651453
Iter. 1: Coupled cluster CC3 energy : -459.4282288122967088
Iter. 2: Coupled cluster CC3 energy : -459.4283546345479294
Iter. 3: Coupled cluster CC3 energy : -459.4283690073730781
Iter. 4: Coupled cluster CC3 energy : -459.4283691574368618
Iter. 5: Coupled cluster CC3 energy : -459.4283692782051389
Iter. 6: Coupled cluster CC3 energy : -459.4283692607834269
Iter. 7: Coupled cluster CC3 energy : -459.4283692574463203
CC3 energy converged to within 0.10D-07 is -459.428369257446
Final 2-norm of the CC vector function: 1.72490842D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.2680295310
Total RSTAR energy: -459.4263903388
Total CC3 energy: -459.4283692574
+--------------------------------------------+
! 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: 551
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= 0.842048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6066799820 16.5086020825
2 0.8137059782 22.1420660060
3 0.8398665579 22.8539315925
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.821689275454958
@@ 1 2 -458.614663279271952
@@ 1 3 -458.588502699531773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4913 %
Double Excitation Contribution : 5.5087 %
||T1||/||T2|| : 4.1416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.969293 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.092107 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.056668 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.073384 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.056668 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.073384 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | -0.047401 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | -0.047401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.194413
Printed all double excitations greater than 0.046941
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4424 %
Double Excitation Contribution : 4.5576 %
||T1||/||T2|| : 4.5762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.885999 |
| 2 2 | 1 1 | 17 | | 0.241942 |
| 3 3 | 1 1 | 20 | | 0.241942 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.082271 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | 163 | -0.043570 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | 220 | -0.043570 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.049182 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.047165 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | 0.047165 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.049182 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | 0.047165 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | 0.047165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.195389
Printed all double excitations greater than 0.042697
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2983 %
Double Excitation Contribution : 2.7017 %
||T1||/||T2|| : 6.0011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 17 | | 0.695435 |
| 3 3 | 1 1 | 20 | | -0.695435 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.035297 |
| 1 1 2 2 | 3 1 1 1 | 9 7 | 296 | -0.032905 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.035297 |
| 1 1 3 3 | 3 1 1 1 | 10 8 | 426 | 0.032905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197280
Printed all double excitations greater than 0.032874
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= 0.839867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606680 16.508610
2 0.813707 22.142093
3 0.839868 22.853980
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 -458.588500904613113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4913 %
Double Excitation Contribution : 5.5087 %
||T1||/||T2|| : 4.1416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.969293 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.092107 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.056668 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.073384 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.056668 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.073384 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | -0.047401 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | -0.047401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.194413
Printed all double excitations greater than 0.046941
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4424 %
Double Excitation Contribution : 4.5576 %
||T1||/||T2|| : 4.5762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.885999 |
| 2 2 | 1 1 | 17 | | 0.241942 |
| 3 3 | 1 1 | 20 | | 0.241942 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.082271 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | 163 | -0.043570 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | 220 | -0.043570 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.049182 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.047165 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | 0.047165 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.049182 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | 0.047165 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | 0.047165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.195389
Printed all double excitations greater than 0.042697
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2983 %
Double Excitation Contribution : 2.7017 %
||T1||/||T2|| : 6.0011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 17 | | 0.695435 |
| 3 3 | 1 1 | 20 | | -0.695435 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.035297 |
| 1 1 2 2 | 3 1 1 1 | 9 7 | 296 | -0.032905 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.035297 |
| 1 1 3 3 | 3 1 1 1 | 10 8 | 426 | 0.032905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197280
Printed all double excitations greater than 0.032874
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= 0.813707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606695 16.509020
2 0.813723 22.142520
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -458.614646599938226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4968 %
Double Excitation Contribution : 5.5032 %
||T1||/||T2|| : 4.1438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.969321 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.092058 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.056620 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.073350 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.056620 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.073350 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | -0.047381 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | -0.047381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.194419
Printed all double excitations greater than 0.046918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4450 %
Double Excitation Contribution : 4.5550 %
||T1||/||T2|| : 4.5775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.886022 |
| 2 2 | 1 1 | 17 | | 0.241930 |
| 3 3 | 1 1 | 20 | | 0.241930 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.082248 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | 163 | -0.043555 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | 220 | -0.043555 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.049167 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.047151 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | 0.047151 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.049167 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | 0.047151 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | 0.047151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.195392
Printed all double excitations greater than 0.042685
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.606695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606788 16.511546
Converged root to diff. -0.000093 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -458.821581102103039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5390 %
Double Excitation Contribution : 5.4610 %
||T1||/||T2|| : 4.1607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.969537 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.091726 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.056274 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.073072 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.056274 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.073072 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | -0.047206 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | -0.047206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.194462
Printed all double excitations greater than 0.046738
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
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= 0.773709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5938382305 16.1591602496
2 0.7273318356 19.7917060261
3 0.7724393898 21.0191450142
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.834531026914760
@@ 1 2 -458.701037421866829
@@ 1 3 -458.655929867667794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5059 %
Double Excitation Contribution (+/-): 0.2480 % / 1.2461 %
||T1||/||T2|| : 8.1198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.981136 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.040650 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.029236 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.036316 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.029236 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.036316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198500
Printed all double excitations greater than 0.024446
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3336 %
Double Excitation Contribution (+/-): 0.1091 % / 0.5573 %
||T1||/||T2|| : 12.2091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.834909 |
| 2 2 | 1 1 | 17 | | -0.349359 |
| 3 3 | 1 1 | 20 | | -0.349358 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.019114 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.018590 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.017411 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.018590 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.017411 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | -0.016565 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | 0.016565 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | -0.016565 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | 0.016565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.199332
Printed all double excitations greater than 0.016327
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3720 %
Double Excitation Contribution (+/-): 0.1175 % / 0.5105 %
||T1||/||T2|| : 12.5794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.477246 |
| 2 2 | 1 1 | 17 | | 0.598033 |
| 3 3 | 1 1 | 20 | | 0.598034 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.005813 |
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.004357 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.010247 |
| 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | 0.008151 |
| 1 1 1 1 | 8 2 2 1 | 16 2 | (-) 122 | -0.003418 |
| 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.003960 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.012303 |
| 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | -0.003438 |
| 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | 0.005496 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.003389 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | 0.006687 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.007689 |
| 2 1 2 1 | 2 3 1 1 | 18 3 | (-) 156 | 0.003204 |
| 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | -0.003738 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | 0.003986 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.003995 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | -0.005682 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.005229 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (+) 146 | -0.004225 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.010504 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | 0.006404 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.013281 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | -0.003777 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | 0.007500 |
| 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | -0.006590 |
| 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | 0.004726 |
| 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | -0.003719 |
| 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | -0.006319 |
| 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | 0.004417 |
| 2 1 2 1 | 2 6 1 2 | 18 14 | (-) 167 | 0.003827 |
| 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | 0.005496 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.003389 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | 0.006687 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.007689 |
| 3 1 3 1 | 2 3 1 1 | 21 3 | (-) 213 | 0.003204 |
| 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | 0.003738 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | 0.003986 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.003995 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | -0.005682 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.005229 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (+) 200 | -0.004225 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.010504 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | 0.006404 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.013281 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | -0.003777 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | 0.007500 |
| 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | -0.006590 |
| 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | -0.004726 |
| 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | 0.003719 |
| 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | -0.006319 |
| 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | 0.004417 |
| 3 1 3 1 | 2 6 1 2 | 21 14 | (-) 224 | 0.003827 |
| 2 2 2 2 | 3 1 1 1 | 19 17 | (-) 188 | 0.003413 |
| 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.011722 |
| 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.003996 |
| 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.003996 |
| 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.006118 |
| 3 3 3 3 | 3 1 1 1 | 22 20 | (-) 251 | 0.003413 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 255 | 0.003228 |
| 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.007225 |
| 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.004872 |
| 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.010072 |
| 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | -0.008092 |
| 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | -0.005189 |
| 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.011909 |
| 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | 0.005259 |
| 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | -0.006072 |
| 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | 0.008383 |
| 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | 0.005937 |
| 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | -0.011050 |
| 1 2 2 1 | 5 1 1 2 | 11 4 | (-) 312 | -0.003333 |
| 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | 0.004085 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.007176 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | 0.012617 |
| 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | -0.005606 |
| 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | 0.004467 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | -0.003738 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.011909 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | 0.004726 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | 0.011050 |
| 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | -0.003719 |
| 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | -0.004467 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.005089 |
| 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | 0.005411 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | -0.009826 |
| 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.004222 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.005411 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | 0.009826 |
| 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.010558 |
| 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.004222 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 375 | 0.003228 |
| 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.007225 |
| 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.004872 |
| 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.010072 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | -0.003738 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.011909 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | 0.004726 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | 0.011050 |
| 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | -0.003719 |
| 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | -0.004467 |
| 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | -0.008092 |
| 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | -0.005189 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.011909 |
| 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | 0.005259 |
| 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | -0.006072 |
| 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | 0.008383 |
| 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | 0.005937 |
| 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | 0.011050 |
| 1 3 3 1 | 5 1 1 2 | 12 4 | (-) 443 | -0.003333 |
| 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | 0.004085 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.007176 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | 0.012617 |
| 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | -0.005606 |
| 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | -0.004467 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.005411 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | -0.009826 |
| 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.004222 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.005089 |
| 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | -0.005411 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | 0.009826 |
| 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.004222 |
| 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.003960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.003170
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= 0.772439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593837 16.159137
2 0.727332 19.791716
3 0.772440 21.019156
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -458.655929451655027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5059 %
Double Excitation Contribution (+/-): 0.2480 % / 1.2461 %
||T1||/||T2|| : 8.1198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.981136 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.040650 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.029236 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.036316 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.029236 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.036316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198500
Printed all double excitations greater than 0.024446
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3336 %
Double Excitation Contribution (+/-): 0.1091 % / 0.5573 %
||T1||/||T2|| : 12.2090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.834912 |
| 2 2 | 1 1 | 17 | | -0.349356 |
| 3 3 | 1 1 | 20 | | -0.349355 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.019114 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.018590 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.017411 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.018590 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.017411 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | -0.016565 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | 0.016565 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | -0.016565 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | 0.016565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.199332
Printed all double excitations greater than 0.016327
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3720 %
Double Excitation Contribution (+/-): 0.1175 % / 0.5105 %
||T1||/||T2|| : 12.5794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.477244 |
| 2 2 | 1 1 | 17 | | 0.598034 |
| 3 3 | 1 1 | 20 | | 0.598035 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.005813 |
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.004357 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.010247 |
| 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | 0.008151 |
| 1 1 1 1 | 8 2 2 1 | 16 2 | (-) 122 | -0.003418 |
| 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.003960 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.012303 |
| 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | -0.003438 |
| 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | 0.005496 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.003389 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | 0.006687 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.007689 |
| 2 1 2 1 | 2 3 1 1 | 18 3 | (-) 156 | 0.003204 |
| 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | -0.003738 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | 0.003986 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.003995 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | -0.005682 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.005230 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (+) 146 | -0.004225 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.010504 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | 0.006404 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.013281 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | -0.003777 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | 0.007500 |
| 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | -0.006590 |
| 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | 0.004726 |
| 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | -0.003719 |
| 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | -0.006319 |
| 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | 0.004417 |
| 2 1 2 1 | 2 6 1 2 | 18 14 | (-) 167 | 0.003827 |
| 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | 0.005496 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.003389 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | 0.006687 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.007689 |
| 3 1 3 1 | 2 3 1 1 | 21 3 | (-) 213 | 0.003204 |
| 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | 0.003738 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | 0.003986 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.003995 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | -0.005682 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.005230 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (+) 200 | -0.004225 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.010504 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | 0.006404 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.013281 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | -0.003777 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | 0.007500 |
| 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | -0.006590 |
| 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | -0.004726 |
| 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | 0.003719 |
| 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | -0.006319 |
| 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | 0.004417 |
| 3 1 3 1 | 2 6 1 2 | 21 14 | (-) 224 | 0.003827 |
| 2 2 2 2 | 3 1 1 1 | 19 17 | (-) 188 | 0.003413 |
| 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.011722 |
| 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.003996 |
| 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.003996 |
| 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.006118 |
| 3 3 3 3 | 3 1 1 1 | 22 20 | (-) 251 | 0.003413 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 255 | 0.003228 |
| 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.007225 |
| 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.004872 |
| 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.010072 |
| 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | -0.008092 |
| 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | -0.005189 |
| 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.011909 |
| 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | 0.005259 |
| 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | -0.006072 |
| 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | 0.008383 |
| 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | 0.005937 |
| 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | -0.011050 |
| 1 2 2 1 | 5 1 1 2 | 11 4 | (-) 312 | -0.003333 |
| 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | 0.004085 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.007176 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | 0.012617 |
| 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | -0.005606 |
| 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | 0.004467 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | -0.003738 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.011909 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | 0.004726 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | 0.011050 |
| 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | -0.003719 |
| 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | -0.004467 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.005089 |
| 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | 0.005411 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | -0.009826 |
| 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.004222 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.005411 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | 0.009826 |
| 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.010558 |
| 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.004222 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 375 | 0.003228 |
| 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.007225 |
| 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.004872 |
| 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.010072 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | -0.003738 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.011909 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | 0.004726 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | 0.011050 |
| 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | -0.003719 |
| 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | -0.004467 |
| 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | -0.008092 |
| 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | -0.005189 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.011909 |
| 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | 0.005259 |
| 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | -0.006072 |
| 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | 0.008383 |
| 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | 0.005937 |
| 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | 0.011050 |
| 1 3 3 1 | 5 1 1 2 | 12 4 | (-) 443 | -0.003333 |
| 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | 0.004085 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.007176 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | 0.012617 |
| 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | -0.005606 |
| 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | -0.004467 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.005411 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | -0.009826 |
| 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.004222 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.005089 |
| 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | -0.005411 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | 0.009826 |
| 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.004222 |
| 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.003960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.003170
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= 0.727332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593854 16.159591
2 0.727346 19.792089
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -458.701023357742486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5083 %
Double Excitation Contribution (+/-): 0.2475 % / 1.2442 %
||T1||/||T2|| : 8.1263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.981151 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.040618 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.029201 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.036290 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.029201 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.036290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198503
Printed all double excitations greater than 0.024427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3336 %
Double Excitation Contribution (+/-): 0.1091 % / 0.5573 %
||T1||/||T2|| : 12.2094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.834911 |
| 2 2 | 1 1 | 17 | | -0.349358 |
| 3 3 | 1 1 | 20 | | -0.349357 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.019114 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.018590 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.017410 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.018590 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.017410 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | -0.016565 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | 0.016565 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | -0.016565 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | 0.016565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.199333
Printed all double excitations greater than 0.016326
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.593854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593901 16.160878
Converged root to diff. -0.000047 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -458.834467899174570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5149 %
Double Excitation Contribution (+/-): 0.2463 % / 1.2388 %
||T1||/||T2|| : 8.1448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.981193 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.040524 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.029102 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.036209 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.029102 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.036209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198509
Printed all double excitations greater than 0.024373
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
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= 0.874876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4236127498 11.5270892920
2 0.6352293171 17.2854690097
3 0.8735980417 23.7718119579
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.004756507611660
@@ 2 2 -458.793139940321851
@@ 2 3 -458.554771215739777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8837 %
Double Excitation Contribution : 3.1163 %
||T1||/||T2|| : 5.5758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.982030 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.057014 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.038892 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.036596 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.079175 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.038914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.196859
Printed all double excitations greater than 0.035306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3984 %
Double Excitation Contribution : 2.6016 %
||T1||/||T2|| : 6.1186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.973383 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.053217 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.043039 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.033202 |
| 1 1 2 1 | 2 7 1 1 | 8 7 | 98 | -0.032354 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.048046 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.033202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197381
Printed all double excitations greater than 0.032259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9211 %
Double Excitation Contribution : 4.0789 %
||T1||/||T2|| : 4.8493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.964081 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.054408 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.040928 |
| 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | 0.059868 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.047983 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.043857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195879
Printed all double excitations greater than 0.040393
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= 0.873598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.423613 11.527101
2 0.635230 17.285498
3 0.873599 23.771827
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -458.554770659113160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8837 %
Double Excitation Contribution : 3.1163 %
||T1||/||T2|| : 5.5758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.982030 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.057014 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.038892 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.036596 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.079175 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.038914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.196859
Printed all double excitations greater than 0.035306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3984 %
Double Excitation Contribution : 2.6016 %
||T1||/||T2|| : 6.1186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.973383 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.053217 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.043039 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.033202 |
| 1 1 2 1 | 2 7 1 1 | 8 7 | 98 | -0.032354 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.048046 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.033202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197381
Printed all double excitations greater than 0.032259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9211 %
Double Excitation Contribution : 4.0789 %
||T1||/||T2|| : 4.8493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.964082 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.054408 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.040928 |
| 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | 0.059868 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.047983 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.043857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195879
Printed all double excitations greater than 0.040393
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= 0.635230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.423732 11.530347
2 0.635423 17.290728
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= 0.635423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.423732 11.530346
2 0.635422 17.290724
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 -458.792946826517550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9059 %
Double Excitation Contribution : 3.0941 %
||T1||/||T2|| : 5.5964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.982145 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.056654 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.038698 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.036409 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.078815 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.038789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.196882
Printed all double excitations greater than 0.035180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4086 %
Double Excitation Contribution : 2.5914 %
||T1||/||T2|| : 6.1310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.973436 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.053083 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.042972 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.033169 |
| 1 1 2 1 | 2 7 1 1 | 8 7 | 98 | -0.032301 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.047873 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.033169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.197392
Printed all double excitations greater than 0.032196
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.423732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.423828 11.532955
Converged root to diff. -0.000096 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.004540940398840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9227 %
Double Excitation Contribution : 3.0773 %
||T1||/||T2|| : 5.6122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.982230 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.056383 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.038549 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.036281 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.078535 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.038706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.196899
Printed all double excitations greater than 0.035084
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
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= 0.843632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4101519867 11.1608032934
2 0.5838092281 15.8862572125
3 0.8426937673 22.9308638737
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.018217270788455
@@ 2 2 -458.844560029297384
@@ 2 3 -458.585675490132871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1217 %
Double Excitation Contribution (+/-): 0.1872 % / 0.6910 %
||T1||/||T2|| : 10.6235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.990736 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020735 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.029281 |
| 2 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.018916 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199120
Printed all double excitations greater than 0.018743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4680 %
Double Excitation Contribution (+/-): 0.0729 % / 0.4590 %
||T1||/||T2|| : 13.6743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.972357 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.021123 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.017150 |
| 1 1 2 1 | 2 7 1 1 | 8 7 | (-) 98 | -0.015453 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.017150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0072 %
Double Excitation Contribution (+/-): 0.1447 % / 0.8481 %
||T1||/||T2|| : 9.9864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.962021 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.030697 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.020441 |
| 1 1 2 1 | 1 5 1 2 | 7 13 | (-) 187 | -0.024399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.199005
Printed all double excitations greater than 0.019928
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= 0.842694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410152 11.160801
2 0.583810 15.886272
3 0.842694 22.930864
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -458.585675470629212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1217 %
Double Excitation Contribution (+/-): 0.1872 % / 0.6910 %
||T1||/||T2|| : 10.6235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.990736 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020735 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.029281 |
| 2 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.018916 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199120
Printed all double excitations greater than 0.018743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4680 %
Double Excitation Contribution (+/-): 0.0729 % / 0.4590 %
||T1||/||T2|| : 13.6743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.972357 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.021123 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.017150 |
| 1 1 2 1 | 2 7 1 1 | 8 7 | (-) 98 | -0.015453 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.017150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0072 %
Double Excitation Contribution (+/-): 0.1447 % / 0.8481 %
||T1||/||T2|| : 9.9864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.962021 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.030697 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.020441 |
| 1 1 2 1 | 1 5 1 2 | 7 13 | (-) 187 | -0.024399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.199005
Printed all double excitations greater than 0.019927
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= 0.583810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410271 11.164055
2 0.583990 15.891188
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= 0.583990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410271 11.164055
2 0.583990 15.891185
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 -458.844378931352651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1283 %
Double Excitation Contribution (+/-): 0.1857 % / 0.6860 %
||T1||/||T2|| : 10.6640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.990773 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020585 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.029111 |
| 2 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.018814 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199126
Printed all double excitations greater than 0.018673
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4699 %
Double Excitation Contribution (+/-): 0.0727 % / 0.4574 %
||T1||/||T2|| : 13.6982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.972373 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.021071 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.017131 |
| 1 1 2 1 | 2 7 1 1 | 8 7 | (-) 98 | -0.015427 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.017131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199469
Printed all double excitations greater than 0.014562
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.410271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410345 11.166067
Converged root to diff. -0.000074 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.018023827757304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1324 %
Double Excitation Contribution (+/-): 0.1848 % / 0.6827 %
||T1||/||T2|| : 10.6895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.990792 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020486 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.028992 |
| 2 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.018755 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.018629
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
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= 0.874876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4236127498 11.5270892920
2 0.6352293171 17.2854690097
3 0.8735980417 23.7718119579
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.004756507611660
@@ 3 2 -458.793139940321851
@@ 3 3 -458.554771215739777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8837 %
Double Excitation Contribution : 3.1163 %
||T1||/||T2|| : 5.5758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.982030 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.038892 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.057014 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.036596 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.079175 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.038914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.196859
Printed all double excitations greater than 0.035306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3984 %
Double Excitation Contribution : 2.6016 %
||T1||/||T2|| : 6.1186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.973383 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.048046 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.043039 |
| 1 1 3 1 | 1 7 1 1 | 8 7 | 98 | -0.032354 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.033202 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.053217 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.033202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197381
Printed all double excitations greater than 0.032259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9211 %
Double Excitation Contribution : 4.0789 %
||T1||/||T2|| : 4.8493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.964081 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.040928 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.054408 |
| 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | 0.059868 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.047983 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.043857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195879
Printed all double excitations greater than 0.040393
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= 0.873598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.423613 11.527101
2 0.635230 17.285498
3 0.873599 23.771827
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -458.554770659113160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8837 %
Double Excitation Contribution : 3.1163 %
||T1||/||T2|| : 5.5758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.982030 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.038892 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.057014 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.036596 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.079175 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.038914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.196859
Printed all double excitations greater than 0.035306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3984 %
Double Excitation Contribution : 2.6016 %
||T1||/||T2|| : 6.1186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.973383 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.048046 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.043039 |
| 1 1 3 1 | 1 7 1 1 | 8 7 | 98 | -0.032354 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.033202 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.053217 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.033202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197381
Printed all double excitations greater than 0.032259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9211 %
Double Excitation Contribution : 4.0789 %
||T1||/||T2|| : 4.8493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.964082 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.040928 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.054408 |
| 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | 0.059868 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.047983 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.043857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195879
Printed all double excitations greater than 0.040393
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= 0.635230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.423732 11.530347
2 0.635423 17.290728
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= 0.635423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.423732 11.530346
2 0.635422 17.290724
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 -458.792946826517550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9059 %
Double Excitation Contribution : 3.0941 %
||T1||/||T2|| : 5.5964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.982145 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.038698 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.056654 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.036409 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.078815 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.038789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.196882
Printed all double excitations greater than 0.035180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4086 %
Double Excitation Contribution : 2.5914 %
||T1||/||T2|| : 6.1310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.973436 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.047873 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.042972 |
| 1 1 3 1 | 1 7 1 1 | 8 7 | 98 | -0.032301 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.033169 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.053083 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.033169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.197392
Printed all double excitations greater than 0.032196
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.423732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.423828 11.532955
Converged root to diff. -0.000096 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.004540940398840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9227 %
Double Excitation Contribution : 3.0773 %
||T1||/||T2|| : 5.6122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.982230 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.038549 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.056383 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.036281 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.078535 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.038706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.196899
Printed all double excitations greater than 0.035084
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
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= 0.843632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4101519867 11.1608032934
2 0.5838092281 15.8862572125
3 0.8426937673 22.9308638737
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.018217270788455
@@ 3 2 -458.844560029297384
@@ 3 3 -458.585675490132871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1217 %
Double Excitation Contribution (+/-): 0.1872 % / 0.6910 %
||T1||/||T2|| : 10.6235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.990736 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.029281 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032853 |
| 1 1 3 1 | 5 6 1 2 | 12 14 | (+) 207 | 0.018916 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199120
Printed all double excitations greater than 0.018743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4680 %
Double Excitation Contribution (+/-): 0.0729 % / 0.4590 %
||T1||/||T2|| : 13.6743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.972357 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.021123 |
| 1 1 3 1 | 1 7 1 1 | 8 7 | (-) 98 | -0.015453 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.017150 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.017150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0072 %
Double Excitation Contribution (+/-): 0.1447 % / 0.8481 %
||T1||/||T2|| : 9.9864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.962021 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.020441 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.030697 |
| 1 1 3 1 | 7 6 1 2 | 14 14 | (-) 209 | -0.024399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.199005
Printed all double excitations greater than 0.019928
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= 0.842694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410152 11.160801
2 0.583810 15.886272
3 0.842694 22.930864
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -458.585675470629212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1217 %
Double Excitation Contribution (+/-): 0.1872 % / 0.6910 %
||T1||/||T2|| : 10.6235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.990736 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.029281 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032853 |
| 1 1 3 1 | 5 6 1 2 | 12 14 | (+) 207 | 0.018916 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199120
Printed all double excitations greater than 0.018743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4680 %
Double Excitation Contribution (+/-): 0.0729 % / 0.4590 %
||T1||/||T2|| : 13.6743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.972357 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.021123 |
| 1 1 3 1 | 1 7 1 1 | 8 7 | (-) 98 | -0.015453 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.017150 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.017150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0072 %
Double Excitation Contribution (+/-): 0.1447 % / 0.8481 %
||T1||/||T2|| : 9.9864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.962021 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.020441 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.030697 |
| 1 1 3 1 | 7 6 1 2 | 14 14 | (-) 209 | -0.024399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.199005
Printed all double excitations greater than 0.019927
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= 0.583810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410271 11.164055
2 0.583990 15.891188
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= 0.583990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410271 11.164055
2 0.583990 15.891185
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 -458.844378931352651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1283 %
Double Excitation Contribution (+/-): 0.1857 % / 0.6860 %
||T1||/||T2|| : 10.6640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.990773 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.029111 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032707 |
| 1 1 3 1 | 5 6 1 2 | 12 14 | (+) 207 | 0.018814 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199126
Printed all double excitations greater than 0.018673
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4699 %
Double Excitation Contribution (+/-): 0.0727 % / 0.4574 %
||T1||/||T2|| : 13.6982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.972373 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.021071 |
| 1 1 3 1 | 1 7 1 1 | 8 7 | (-) 98 | -0.015427 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.017131 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.017131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199469
Printed all double excitations greater than 0.014562
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.410271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410345 11.166067
Converged root to diff. -0.000074 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.018023827757304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1324 %
Double Excitation Contribution (+/-): 0.1848 % / 0.6827 %
||T1||/||T2|| : 10.6895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.990792 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.028992 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032605 |
| 1 1 3 1 | 5 6 1 2 | 12 14 | (+) 207 | 0.018755 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.018629
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
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= 0.941888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8385165044 22.8171947683
2 0.8397703158 22.8513127111
3 0.9400208478 25.5792684562
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.589852753022342
@@ 4 2 -458.588598941654311
@@ 4 3 -458.488348409596881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1613 %
Double Excitation Contribution : 2.8387 %
||T1||/||T2|| : 5.8504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.693257 |
| 3 2 | 1 1 | 3 | | -0.693257 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007697 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.020248 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.007697 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.010316 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.010316 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | 0.023936 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | 0.007309 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.020248 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.023936 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.007309 |
| 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | 0.007078 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.014615 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.015506 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | 0.007973 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.030728 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.030728 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.012909 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.021983 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.021983 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | 0.008149 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | -0.008071 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.010810 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.030728 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.021983 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.007078 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.014615 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.015506 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.012909 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | -0.008149 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | -0.007973 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.008071 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.030728 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.021983 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.010810 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.029884 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.018059 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | 0.007827 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.029884 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.019708 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.025013 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.018059 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | -0.007827 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.029884 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.029884 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.019708 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.007274 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.019708 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.019708 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.025013 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.007274 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.025013 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.025013 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.022048 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.019747 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.008314 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.022048 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.011954 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.019747 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.022048 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.023210 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007641 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007342 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.014092 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.019747 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | 271 | 0.006826 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.022048 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.011916 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.011954 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.019747 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.012229 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.023210 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | 0.008544 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.014092 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | 337 | -0.006826 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.011916 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.023210 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.008314 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.023210 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.012229 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007342 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.008544 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007641 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.014092 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.014092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.197141
Printed all double excitations greater than 0.006739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8869 %
Double Excitation Contribution : 3.1131 %
||T1||/||T2|| : 5.5788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.693961 |
| 3 2 | 1 1 | 3 | | 0.693961 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.042914 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.035534 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.035534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196862
Printed all double excitations greater than 0.035288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3125 %
Double Excitation Contribution : 2.6875 %
||T1||/||T2|| : 6.0174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.694205 |
| 3 2 | 2 1 | 4 | | -0.694206 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.012990 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.012990 |
| 3 2 1 1 | 2 2 2 1 | 5 2 | 20 | -0.009022 |
| 3 2 1 1 | 2 2 1 2 | 2 5 | 62 | 0.009022 |
| 3 2 1 1 | 3 2 2 2 | 6 5 | 66 | 0.006701 |
| 3 2 1 1 | 2 3 2 2 | 5 6 | 80 | -0.006701 |
| 1 2 3 1 | 1 2 1 1 | 8 2 | 23 | 0.016981 |
| 1 2 3 1 | 2 2 1 1 | 9 2 | 24 | 0.014664 |
| 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | -0.032659 |
| 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | -0.009315 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.032659 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | -0.012564 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | -0.025032 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | 70 | 0.030701 |
| 1 2 3 1 | 8 2 1 2 | 15 5 | 75 | -0.030701 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.032659 |
| 3 1 1 2 | 2 1 2 1 | 5 7 | 95 | 0.030701 |
| 3 1 1 2 | 2 3 1 1 | 2 9 | 122 | -0.016981 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | 0.012564 |
| 3 1 1 2 | 2 4 1 1 | 2 10 | 137 | -0.014664 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.025032 |
| 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | -0.032659 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | 155 | 0.030701 |
| 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | 0.009315 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.010272 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.010272 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.017740 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.007250 |
| 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | -0.013632 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.010272 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.010272 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.017740 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.017740 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.017740 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.007250 |
| 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | -0.013632 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.007250 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.007250 |
| 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | -0.013632 |
| 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | 0.013632 |
| 4 1 1 1 | 1 3 2 1 | 2 3 | 243 | -0.023471 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.009733 |
| 4 1 1 1 | 1 4 2 2 | 2 12 | 315 | -0.006780 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 323 | -0.013234 |
| 4 1 1 1 | 1 6 2 2 | 2 14 | 331 | -0.012081 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | 0.008068 |
| 3 1 2 1 | 3 3 1 1 | 5 3 | 246 | 0.023471 |
| 3 1 2 1 | 1 6 1 1 | 3 6 | 268 | -0.024087 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.010789 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.014464 |
| 3 1 2 1 | 3 1 1 2 | 5 9 | 294 | 0.011706 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.008531 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | -0.020139 |
| 3 1 2 1 | 1 3 1 2 | 3 11 | 308 | 0.006641 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.007692 |
| 3 1 2 1 | 3 3 1 2 | 5 11 | 310 | -0.015022 |
| 3 1 2 1 | 1 5 1 2 | 3 13 | 324 | -0.013386 |
| 3 1 2 1 | 3 5 1 2 | 5 13 | 326 | 0.007841 |
| 3 1 2 1 | 3 6 1 2 | 5 14 | 334 | -0.020495 |
| 2 1 3 1 | 3 5 1 1 | 8 5 | 265 | 0.024087 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.010507 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | -0.008068 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.023175 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.010789 |
| 2 1 3 1 | 1 1 1 2 | 6 9 | 295 | -0.023471 |
| 2 1 3 1 | 2 1 1 2 | 7 9 | 296 | -0.007168 |
| 2 1 3 1 | 1 2 1 2 | 6 10 | 303 | 0.024087 |
| 2 1 3 1 | 3 2 1 2 | 8 10 | 305 | -0.006822 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | -0.006801 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.007692 |
| 2 1 3 1 | 3 3 1 2 | 8 11 | 313 | -0.006608 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.010507 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.010789 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.009733 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.010789 |
| 4 2 1 2 | 1 2 1 1 | 1 18 | 362 | 0.007168 |
| 4 2 1 2 | 1 3 2 1 | 2 19 | 371 | 0.006822 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.023175 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | 0.006801 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.014464 |
| 2 2 3 2 | 2 1 1 1 | 7 17 | 360 | -0.011706 |
| 2 2 3 2 | 3 1 1 1 | 8 17 | 361 | -0.023471 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.008531 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | 0.020139 |
| 2 2 3 2 | 3 2 1 1 | 8 18 | 369 | 0.024087 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.007692 |
| 2 2 3 2 | 2 3 1 1 | 7 19 | 376 | 0.006608 |
| 2 2 3 2 | 3 3 1 1 | 8 19 | 377 | -0.006641 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.007692 |
| 4 3 1 3 | 1 1 2 1 | 2 20 | 379 | 0.015022 |
| 3 3 2 3 | 2 1 1 1 | 4 20 | 381 | 0.006780 |
| 3 3 2 3 | 2 2 1 1 | 4 21 | 389 | 0.013234 |
| 3 3 2 3 | 3 2 1 1 | 5 21 | 390 | 0.013386 |
| 3 3 2 3 | 2 3 1 1 | 4 22 | 397 | 0.020495 |
| 2 3 3 3 | 2 2 1 1 | 7 21 | 392 | -0.007841 |
| 2 3 3 3 | 2 3 1 1 | 7 22 | 400 | 0.012081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.197294
Printed all double excitations greater than 0.006557
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= 0.940021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.838518 22.817232
2 0.839772 22.851361
3 0.940022 25.579307
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -458.488346987804675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1613 %
Double Excitation Contribution : 2.8387 %
||T1||/||T2|| : 5.8504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.693257 |
| 3 2 | 1 1 | 3 | | -0.693257 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007697 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.020248 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.007697 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.010316 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.010316 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | 0.023936 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | 0.007309 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.020248 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.023936 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.007309 |
| 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | 0.007078 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.014615 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.015506 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | 0.007973 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.030728 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.030728 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.012909 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.021983 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.021983 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | 0.008149 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | -0.008071 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.010810 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.030728 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.021983 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.007078 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.014615 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.015506 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.012909 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | -0.008149 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | -0.007973 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.008071 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.030728 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.021983 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.010810 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.029884 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.018059 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | 0.007827 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.029884 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.019708 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.025013 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.018059 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | -0.007827 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.029884 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.029884 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.019708 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.007274 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.019708 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.019708 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.025013 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.007274 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.025013 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.025013 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.022048 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.019747 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.008314 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.022048 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.011954 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.019747 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.022048 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.023210 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007641 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007342 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.014092 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.019747 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | 271 | 0.006826 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.022048 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.011916 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.011954 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.019747 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.012229 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.023210 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | 0.008544 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.014092 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | 337 | -0.006826 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.011916 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.023210 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.008314 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.023210 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.012229 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007342 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.008544 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007641 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.014092 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.014092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.197141
Printed all double excitations greater than 0.006739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8869 %
Double Excitation Contribution : 3.1131 %
||T1||/||T2|| : 5.5788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.693961 |
| 3 2 | 1 1 | 3 | | 0.693961 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.042914 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.035534 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.035534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196862
Printed all double excitations greater than 0.035288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3125 %
Double Excitation Contribution : 2.6875 %
||T1||/||T2|| : 6.0174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.694205 |
| 3 2 | 2 1 | 4 | | -0.694206 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.012990 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.012990 |
| 3 2 1 1 | 2 2 2 1 | 5 2 | 20 | -0.009022 |
| 3 2 1 1 | 2 2 1 2 | 2 5 | 62 | 0.009022 |
| 3 2 1 1 | 3 2 2 2 | 6 5 | 66 | 0.006701 |
| 3 2 1 1 | 2 3 2 2 | 5 6 | 80 | -0.006701 |
| 1 2 3 1 | 1 2 1 1 | 8 2 | 23 | 0.016981 |
| 1 2 3 1 | 2 2 1 1 | 9 2 | 24 | 0.014664 |
| 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | -0.032659 |
| 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | -0.009315 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.032659 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | -0.012564 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | -0.025032 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | 70 | 0.030701 |
| 1 2 3 1 | 8 2 1 2 | 15 5 | 75 | -0.030701 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.032659 |
| 3 1 1 2 | 2 1 2 1 | 5 7 | 95 | 0.030701 |
| 3 1 1 2 | 2 3 1 1 | 2 9 | 122 | -0.016981 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | 0.012564 |
| 3 1 1 2 | 2 4 1 1 | 2 10 | 137 | -0.014664 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.025032 |
| 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | -0.032659 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | 155 | 0.030701 |
| 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | 0.009315 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.010272 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.010272 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.017740 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.007249 |
| 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | -0.013632 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.010272 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.010272 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.017740 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.017740 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.017740 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.007249 |
| 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | -0.013632 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.007249 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.007249 |
| 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | -0.013632 |
| 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | 0.013632 |
| 4 1 1 1 | 1 3 2 1 | 2 3 | 243 | -0.023471 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.009733 |
| 4 1 1 1 | 1 4 2 2 | 2 12 | 315 | -0.006780 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 323 | -0.013234 |
| 4 1 1 1 | 1 6 2 2 | 2 14 | 331 | -0.012081 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | 0.008068 |
| 3 1 2 1 | 3 3 1 1 | 5 3 | 246 | 0.023471 |
| 3 1 2 1 | 1 6 1 1 | 3 6 | 268 | -0.024087 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.010789 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.014464 |
| 3 1 2 1 | 3 1 1 2 | 5 9 | 294 | 0.011706 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.008531 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | -0.020139 |
| 3 1 2 1 | 1 3 1 2 | 3 11 | 308 | 0.006641 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.007692 |
| 3 1 2 1 | 3 3 1 2 | 5 11 | 310 | -0.015022 |
| 3 1 2 1 | 1 5 1 2 | 3 13 | 324 | -0.013387 |
| 3 1 2 1 | 3 5 1 2 | 5 13 | 326 | 0.007841 |
| 3 1 2 1 | 3 6 1 2 | 5 14 | 334 | -0.020495 |
| 2 1 3 1 | 3 5 1 1 | 8 5 | 265 | 0.024087 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.010507 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | -0.008068 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.023175 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.010789 |
| 2 1 3 1 | 1 1 1 2 | 6 9 | 295 | -0.023471 |
| 2 1 3 1 | 2 1 1 2 | 7 9 | 296 | -0.007168 |
| 2 1 3 1 | 1 2 1 2 | 6 10 | 303 | 0.024087 |
| 2 1 3 1 | 3 2 1 2 | 8 10 | 305 | -0.006822 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | -0.006801 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.007692 |
| 2 1 3 1 | 3 3 1 2 | 8 11 | 313 | -0.006608 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.010507 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.010789 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.009733 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.010789 |
| 4 2 1 2 | 1 2 1 1 | 1 18 | 362 | 0.007168 |
| 4 2 1 2 | 1 3 2 1 | 2 19 | 371 | 0.006822 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.023175 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | 0.006801 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.014464 |
| 2 2 3 2 | 2 1 1 1 | 7 17 | 360 | -0.011706 |
| 2 2 3 2 | 3 1 1 1 | 8 17 | 361 | -0.023471 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.008531 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | 0.020139 |
| 2 2 3 2 | 3 2 1 1 | 8 18 | 369 | 0.024087 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.007692 |
| 2 2 3 2 | 2 3 1 1 | 7 19 | 376 | 0.006608 |
| 2 2 3 2 | 3 3 1 1 | 8 19 | 377 | -0.006641 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.007692 |
| 4 3 1 3 | 1 1 2 1 | 2 20 | 379 | 0.015022 |
| 3 3 2 3 | 2 1 1 1 | 4 20 | 381 | 0.006780 |
| 3 3 2 3 | 2 2 1 1 | 4 21 | 389 | 0.013234 |
| 3 3 2 3 | 3 2 1 1 | 5 21 | 390 | 0.013386 |
| 3 3 2 3 | 2 3 1 1 | 4 22 | 397 | 0.020495 |
| 2 3 3 3 | 2 2 1 1 | 7 21 | 392 | -0.007841 |
| 2 3 3 3 | 2 3 1 1 | 7 22 | 400 | 0.012081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.197294
Printed all double excitations greater than 0.006557
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= 0.839772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.838594 22.819317
2 0.839868 22.853964
Converged root to diff. -0.000096 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -458.588501494767570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1663 %
Double Excitation Contribution : 2.8337 %
||T1||/||T2|| : 5.8558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.693277 |
| 3 2 | 1 1 | 3 | | -0.693277 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007690 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.020235 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.007690 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.010300 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.010300 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | 0.023920 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | 0.007309 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.020235 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.023920 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.007309 |
| 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | 0.007068 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.014606 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.015495 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | 0.007963 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.030707 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.030707 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.012894 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.021967 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.021967 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | 0.008138 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | -0.008065 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.010804 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.030707 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.021967 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.007068 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.014606 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.015495 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.012894 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | -0.008138 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | -0.007963 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.008065 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.030707 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.021967 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.010804 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.029853 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.017986 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | 0.007811 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.029853 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.019686 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.025004 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.017986 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | -0.007811 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.029853 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.029853 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.019686 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.007266 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.019686 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.019686 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.025004 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.007266 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.025004 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.025004 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.022026 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.019731 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.008302 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.022026 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.011944 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.019731 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.022026 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.023191 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007631 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007327 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.014082 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.019731 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | 271 | 0.006810 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.022026 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.011893 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.011944 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.019731 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.012221 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.023191 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | 0.008537 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.014082 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | 337 | -0.006810 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.011893 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.023191 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.008302 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.023191 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.012221 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007327 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.008537 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007631 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.014082 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.014082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.197146
Printed all double excitations greater than 0.006733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8540 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 | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.694029 |
| 3 2 | 1 1 | 3 | | 0.694029 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.042133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196881
Printed all double excitations greater than 0.035185
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.838594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.838595 22.819339
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 -458.589773959032584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1663 %
Double Excitation Contribution : 2.8337 %
||T1||/||T2|| : 5.8558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.693277 |
| 3 2 | 1 1 | 3 | | -0.693277 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007690 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.020235 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.007690 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.010300 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.010300 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | 0.023920 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | 0.007309 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.020235 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.023920 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.007309 |
| 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | 0.007068 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.014606 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.015495 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | 0.007963 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.030707 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.030707 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.012894 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.021967 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.021967 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | 0.008138 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | -0.008065 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.010804 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.030707 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.021967 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.007068 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.014606 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.015495 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.012894 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | -0.008138 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | -0.007963 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.008065 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.030707 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.021967 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.010804 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.029853 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.017986 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | 0.007811 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.029853 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.019686 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.025004 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.017986 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | -0.007811 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.029853 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.029853 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.019686 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.007266 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.019686 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.019686 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.025004 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.007266 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.025004 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.025004 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.022026 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.019731 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.008302 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.022026 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.011944 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.019731 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.022026 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.023191 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007631 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007327 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.014082 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.019731 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | 271 | 0.006810 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.022026 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.011893 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.011944 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.019731 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.012221 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.023191 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | 0.008537 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.014082 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | 337 | -0.006810 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.011893 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.023191 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.008302 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.023191 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.012221 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007327 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.008537 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007631 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.014082 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.014082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.197146
Printed all double excitations greater than 0.006733
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
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= 0.901568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8036932923 21.8696069647
2 0.8393748778 22.8405522963
3 0.8998792911 24.4869611332
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.624675965112203
@@ 4 2 -458.588994379636802
@@ 4 3 -458.528489966329289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3605 %
Double Excitation Contribution (+/-): 0.0951 % / 0.5444 %
||T1||/||T2|| : 12.4648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.699510 |
| 3 2 | 1 1 | 3 | | 0.699510 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003593 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009645 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003593 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.004989 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004579 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.004989 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.011158 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003532 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004579 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.009645 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.011158 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003532 |
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.003585 |
| 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003421 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007252 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.009173 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.006333 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.007619 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.006584 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.004991 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.015014 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.003524 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006620 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.005256 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.008084 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003943 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | 0.004610 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.010958 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | -0.003374 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.004159 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.003921 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.005219 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.004991 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.015014 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.003524 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | 0.004610 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.010958 |
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.003585 |
| 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003421 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007252 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.009173 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006620 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.003374 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.006333 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | 0.005256 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.004159 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.007619 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.008084 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.003921 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.006584 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.005219 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003943 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.007322 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.009283 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.004459 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.012735 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.015309 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.003563 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004658 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.004927 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.009283 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.004459 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.015309 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.007322 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.009963 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.003926 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.003563 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.009963 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.007897 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.012469 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004658 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.003926 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.009219 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.012469 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004927 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.005052 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003974 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.004393 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.011149 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.006313 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.006851 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.009825 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.003891 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003241 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.012378 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004459 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004532 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003220 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006870 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | -0.003418 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003793 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004093 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (-) 271 | 0.003299 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003974 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.004393 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.011149 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.005692 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.006313 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.006851 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.009825 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003777 |
| 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003677 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.005892 |
| 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.005419 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.003905 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.006852 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.003891 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003241 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.004093 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (-) 337 | 0.003299 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.005692 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.005892 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.005052 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.012378 |
| 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005419 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003777 |
| 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003677 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004532 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003220 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003905 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004459 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006870 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | -0.003418 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.006852 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199359
Printed all double excitations greater than 0.003199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9865 %
Double Excitation Contribution (+/-): 0.1480 % / 0.8655 %
||T1||/||T2|| : 9.8828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.700261 |
| 3 2 | 1 1 | 3 | | -0.700261 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.031971 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.023068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198984
Printed all double excitations greater than 0.020134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4660 %
Double Excitation Contribution (+/-): 0.0666 % / 0.4675 %
||T1||/||T2|| : 13.6475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.696137 |
| 3 2 | 2 1 | 4 | | 0.696138 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.016754 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.016754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199465
Printed all double excitations greater than 0.014615
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= 0.899879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.803694 21.869633
2 0.839376 22.840578
3 0.899880 24.486988
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 -458.528488982572810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3605 %
Double Excitation Contribution (+/-): 0.0951 % / 0.5444 %
||T1||/||T2|| : 12.4648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.699511 |
| 3 2 | 1 1 | 3 | | 0.699510 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003593 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009645 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003593 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.004989 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004579 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.004989 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.011158 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003532 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004579 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.009645 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.011158 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003532 |
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.003585 |
| 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003421 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007252 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.009173 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.006333 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.007619 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.006584 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.004991 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.015014 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.003524 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006620 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.005256 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.008084 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003943 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | 0.004610 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.010958 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | -0.003374 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.004159 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.003921 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.005219 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.004991 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.015014 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.003524 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | 0.004610 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.010958 |
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.003585 |
| 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003421 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007252 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.009173 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006620 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.003374 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.006333 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | 0.005256 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.004159 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.007619 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.008084 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.003921 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.006584 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.005219 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003943 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.007322 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.009283 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.004459 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.012735 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.015309 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.003564 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004658 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.004927 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.009283 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.004459 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.015309 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.007322 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.009963 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.003926 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.003564 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.009963 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.007897 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.012469 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004658 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.003926 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.009219 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.012469 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004927 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.005052 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003974 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.004393 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.011149 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.006313 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.006850 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.009825 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.003891 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003241 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.012378 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004459 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004532 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003220 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006870 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | -0.003418 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003793 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004093 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (-) 271 | 0.003299 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003974 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.004393 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.011149 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.005692 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.006313 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.006850 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.009825 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003777 |
| 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003677 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.005892 |
| 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.005419 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.003905 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.006852 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.003891 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003241 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.004093 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (-) 337 | 0.003299 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.005692 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.005892 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.005052 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.012378 |
| 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005419 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003777 |
| 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003677 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004532 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003220 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003905 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004459 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006870 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | -0.003418 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.006852 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199359
Printed all double excitations greater than 0.003199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9865 %
Double Excitation Contribution (+/-): 0.1480 % / 0.8655 %
||T1||/||T2|| : 9.8828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.700261 |
| 3 2 | 1 1 | 3 | | -0.700261 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.031971 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.023068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198984
Printed all double excitations greater than 0.020134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4660 %
Double Excitation Contribution (+/-): 0.0666 % / 0.4675 %
||T1||/||T2|| : 13.6475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.696137 |
| 3 2 | 2 1 | 4 | | 0.696138 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.016754 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.016754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199465
Printed all double excitations greater than 0.014615
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= 0.839376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.803728 21.870552
2 0.839437 22.842238
Converged root to diff. -0.000061 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -458.588932440538940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3605 %
Double Excitation Contribution (+/-): 0.0951 % / 0.5444 %
||T1||/||T2|| : 12.4648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.699511 |
| 3 2 | 1 1 | 3 | | 0.699510 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003593 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009645 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003593 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.004989 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004579 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.004989 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.011158 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003532 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004579 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.009645 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.011158 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003532 |
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.003585 |
| 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003421 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007252 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.009173 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.006333 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.007619 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.006584 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.004991 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.015014 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.003524 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006620 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.005256 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.008084 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003943 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | 0.004610 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.010958 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | -0.003374 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.004159 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.003921 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.005219 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.004991 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.015014 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.003524 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | 0.004610 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.010958 |
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.003585 |
| 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003421 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007252 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.009173 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006620 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.003374 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.006333 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | 0.005256 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.004159 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.007619 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.008084 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.003921 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.006584 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.005219 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003943 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.007322 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.009283 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.004459 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.012735 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.015309 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.003564 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004658 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.004927 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.009283 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.004459 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.015309 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.007322 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.009963 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.003926 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.003564 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.009963 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.007897 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.012469 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004658 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.003926 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.009219 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.012469 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004927 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.005052 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003974 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.004393 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.011149 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.006313 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.006850 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.009825 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.003891 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003241 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.012378 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004459 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004532 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003220 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006870 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | -0.003418 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003793 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004093 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (-) 271 | 0.003299 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003974 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.004393 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.011149 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.005692 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.006313 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.006850 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.009825 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003777 |
| 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003677 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.005892 |
| 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.005419 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.003905 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.006852 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.003891 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003241 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.004093 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (-) 337 | 0.003299 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.005692 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.005892 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.005052 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.012378 |
| 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005419 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003777 |
| 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003677 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004532 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003220 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003905 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004459 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006870 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | -0.003418 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.006852 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199359
Printed all double excitations greater than 0.003199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9928 %
Double Excitation Contribution (+/-): 0.1474 % / 0.8598 %
||T1||/||T2|| : 9.9137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.700292 |
| 3 2 | 1 1 | 3 | | -0.700292 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.031452 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.022957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198990
Printed all double excitations greater than 0.020072
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.803728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.803771 21.871711
Converged root to diff. -0.000043 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -458.624598640539546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3617 %
Double Excitation Contribution (+/-): 0.0950 % / 0.5434 %
||T1||/||T2|| : 12.4765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.699516 |
| 3 2 | 1 1 | 3 | | 0.699516 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003591 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009637 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003591 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.004983 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004578 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.004983 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.011148 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003531 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004578 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.009637 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.011148 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003531 |
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.003580 |
| 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003419 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007236 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.009160 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.006329 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.007613 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.006581 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.004993 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.015006 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.003523 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006610 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.005252 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.008075 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003944 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | 0.004607 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.010952 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | -0.003371 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.004155 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.003920 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.005213 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.004993 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.015006 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.003523 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | 0.004607 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.010952 |
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.003580 |
| 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003419 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007236 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.009160 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006610 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.003371 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.006329 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | 0.005252 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.004155 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.007613 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.008075 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.003920 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.006581 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.005213 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003944 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.007319 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.009253 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.004451 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.012727 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.015281 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.003560 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004656 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.004924 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.009253 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.004451 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.015281 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.007319 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.009952 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.003921 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.003560 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.009952 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.007889 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.012462 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004656 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.003921 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.009212 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.012462 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004924 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.005047 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003972 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.004391 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.011141 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.006308 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.006847 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.009820 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.003884 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003237 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.012369 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004457 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004529 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003216 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006861 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | -0.003417 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003790 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004091 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (-) 271 | 0.003292 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003972 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.004391 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.011141 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.005683 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.006308 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.006847 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.009820 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003775 |
| 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003678 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.005888 |
| 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.005416 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.003904 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.006849 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.003884 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003237 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.004091 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (-) 337 | 0.003292 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.005683 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.005888 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.005047 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.012369 |
| 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005416 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003775 |
| 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003678 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004529 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003216 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003904 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004457 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006861 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | -0.003417 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.006849 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.003196
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -459.2680295310
Total MP2 energy: -459.4114230187
Total CC2 energy: -459.4117180886
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.6181768 | 16.82145 | 135674.122 | 97.03 |
| ^1A1 | 2 | 0.8256622 | 22.46741 | 181211.907 | 97.86 |
| ^1A1 | 3 | 0.8468532 | 23.04405 | 185862.792 | 98.77 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.6037786 | 16.42965 | 132514.086 | 99.13 |
| ^3A1 | 2 | 0.7328478 | 19.94180 | 160841.495 | 99.66 |
| ^3A1 | 3 | 0.7774621 | 21.15582 | 170633.196 | 99.64 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4280341 | 11.64740 | 93942.618 | 98.03 |
| ^1B1 | 2 | 0.6408112 | 17.43736 | 140641.793 | 98.58 |
| ^1B1 | 3 | 0.8839993 | 24.05484 | 194015.415 | 98.06 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4138147 | 11.26047 | 90821.833 | 99.39 |
| ^3B1 | 2 | 0.5874686 | 15.98583 | 128934.450 | 99.68 |
| ^3B1 | 3 | 0.8512204 | 23.16289 | 186821.290 | 99.50 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4280341 | 11.64740 | 93942.618 | 98.03 |
| ^1B2 | 2 | 0.6408112 | 17.43736 | 140641.793 | 98.58 |
| ^1B2 | 3 | 0.8839993 | 24.05484 | 194015.415 | 98.06 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4138147 | 11.26047 | 90821.833 | 99.39 |
| ^3B2 | 2 | 0.5874686 | 15.98583 | 128934.450 | 99.68 |
| ^3B2 | 3 | 0.8512204 | 23.16289 | 186821.290 | 99.50 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8462919 | 23.02877 | 185739.602 | 98.64 |
| ^1A2 | 2 | 0.8468532 | 23.04405 | 185862.783 | 98.62 |
| ^1A2 | 3 | 0.9476436 | 25.78669 | 207983.729 | 98.67 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8090853 | 22.01633 | 177573.685 | 99.65 |
| ^3A2 | 2 | 0.8485600 | 23.09049 | 186237.396 | 99.59 |
| ^3A2 | 3 | 0.9049971 | 24.62622 | 198623.907 | 99.73 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.7935412958
2 ^1A1 -458.5860558805
3 ^1A1 -458.5648648889
1 ^3A1 -458.8079394821
2 ^3A1 -458.6788703084
3 ^3A1 -458.6342560361
1 ^1B1 -458.9836840220
2 ^1B1 -458.7709069237
3 ^1B1 -458.5277188048
1 ^3B1 -458.9979033651
2 ^3B1 -458.8242495047
3 ^3B1 -458.5604976510
1 ^1B2 -458.9836840220
2 ^1B2 -458.7709069237
3 ^1B2 -458.5277188048
1 ^3B2 -458.9979033651
2 ^3B2 -458.8242495047
3 ^3B2 -458.5604976510
1 ^1A2 -458.5654261822
2 ^1A2 -458.5648649319
3 ^1A2 -458.4640744829
1 ^3A2 -458.6026328380
2 ^3A2 -458.5631580658
3 ^3A2 -458.5067209709
Total SCF energy: -459.2680295310
Total RSTAR energy: -459.4117180886
Total CCSD energy: -459.4263903388
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.6077667 | 16.53817 | 133389.381 | 95.09 |
| ^1A1 | 2 | 0.8149285 | 22.17533 | 178856.122 | 95.76 |
| ^1A1 | 3 | 0.8420481 | 22.91329 | 184808.197 | 97.60 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5946848 | 16.18220 | 130518.231 | 98.67 |
| ^3A1 | 2 | 0.7284485 | 19.82209 | 159875.975 | 99.37 |
| ^3A1 | 3 | 0.7737094 | 21.05370 | 169809.583 | 99.41 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4247745 | 11.55870 | 93227.216 | 97.15 |
| ^1B1 | 2 | 0.6372925 | 17.34161 | 139869.543 | 97.54 |
| ^1B1 | 3 | 0.8748755 | 23.80657 | 192012.984 | 96.23 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4111847 | 11.18890 | 90244.606 | 99.20 |
| ^3B1 | 2 | 0.5854193 | 15.93007 | 128484.677 | 99.49 |
| ^3B1 | 3 | 0.8436316 | 22.95638 | 185155.741 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4247745 | 11.55870 | 93227.216 | 97.15 |
| ^1B2 | 2 | 0.6372925 | 17.34161 | 139869.543 | 97.54 |
| ^1B2 | 3 | 0.8748755 | 23.80657 | 192012.984 | 96.23 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4111847 | 11.18890 | 90244.606 | 99.20 |
| ^3B2 | 2 | 0.5854193 | 15.93007 | 128484.677 | 99.49 |
| ^3B2 | 3 | 0.8436316 | 22.95638 | 185155.741 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8405429 | 22.87234 | 184477.849 | 97.31 |
| ^1A2 | 2 | 0.8420480 | 22.91329 | 184808.183 | 97.26 |
| ^1A2 | 3 | 0.9418875 | 25.63006 | 206720.419 | 97.42 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8057280 | 21.92497 | 176836.843 | 99.40 |
| ^3A2 | 2 | 0.8415182 | 22.89887 | 184691.886 | 99.15 |
| ^3A2 | 3 | 0.9015680 | 24.53291 | 197871.303 | 99.49 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.8186235957
2 ^1A1 -458.6114618752
3 ^1A1 -458.5843422266
1 ^3A1 -458.8317055163
2 ^3A1 -458.6979417905
3 ^3A1 -458.6526809442
1 ^1B1 -459.0016158853
2 ^1B1 -458.7890978024
3 ^1B1 -458.5515148042
1 ^3B1 -459.0152056567
2 ^3B1 -458.8409710722
3 ^3B1 -458.5827587010
1 ^1B2 -459.0016158853
2 ^1B2 -458.7890978024
3 ^1B2 -458.5515148042
1 ^3B2 -459.0152056567
2 ^3B2 -458.8409710722
3 ^3B2 -458.5827587010
1 ^1A2 -458.5858474026
2 ^1A2 -458.5843422925
3 ^1A2 -458.4845027966
1 ^3A2 -458.6206623885
2 ^3A2 -458.5848721817
3 ^3A2 -458.5248223389
Total SCF energy: -459.2680295310
Total RSTAR energy: -459.4263903388
Total CC3 energy: -459.4283692574
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.6067882 | 16.51155 | 133174.605 | 94.54 |
| ^1A1 | 2 | 0.8137227 | 22.14252 | 178591.479 | 95.45 |
| ^1A1 | 3 | 0.8398684 | 22.85398 | 184329.795 | 97.30 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5939014 | 16.16088 | 130346.280 | 98.51 |
| ^3A1 | 2 | 0.7273459 | 19.79209 | 159633.972 | 99.33 |
| ^3A1 | 3 | 0.7724398 | 21.01916 | 169530.940 | 99.37 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4238283 | 11.53296 | 93019.563 | 96.92 |
| ^1B1 | 2 | 0.6354224 | 17.29072 | 139459.103 | 97.41 |
| ^1B1 | 3 | 0.8735986 | 23.77183 | 191732.729 | 95.92 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4103454 | 11.16607 | 90060.411 | 99.13 |
| ^3B1 | 2 | 0.5839903 | 15.89119 | 128171.060 | 99.47 |
| ^3B1 | 3 | 0.8426938 | 22.93086 | 184949.907 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4238283 | 11.53296 | 93019.563 | 96.92 |
| ^1B2 | 2 | 0.6354224 | 17.29072 | 139459.103 | 97.41 |
| ^1B2 | 3 | 0.8735986 | 23.77183 | 191732.729 | 95.92 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4103454 | 11.16607 | 90060.411 | 99.13 |
| ^3B2 | 2 | 0.5839903 | 15.89119 | 128171.060 | 99.47 |
| ^3B2 | 3 | 0.8426938 | 22.93086 | 184949.907 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8385953 | 22.81934 | 184050.392 | 97.17 |
| ^1A2 | 2 | 0.8398678 | 22.85396 | 184329.666 | 96.91 |
| ^1A2 | 3 | 0.9400223 | 25.57931 | 206311.039 | 97.31 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8037706 | 21.87171 | 176407.258 | 99.36 |
| ^3A2 | 2 | 0.8394368 | 22.84224 | 184235.084 | 98.99 |
| ^3A2 | 3 | 0.8998803 | 24.48699 | 197500.890 | 99.47 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.8215811021
2 ^1A1 -458.6146465999
3 ^1A1 -458.5885009046
1 ^3A1 -458.8344678992
2 ^3A1 -458.7010233577
3 ^3A1 -458.6559294517
1 ^1B1 -459.0045409404
2 ^1B1 -458.7929468265
3 ^1B1 -458.5547706591
1 ^3B1 -459.0180238278
2 ^3B1 -458.8443789314
3 ^3B1 -458.5856754706
1 ^1B2 -459.0045409404
2 ^1B2 -458.7929468265
3 ^1B2 -458.5547706591
1 ^3B2 -459.0180238278
2 ^3B2 -458.8443789314
3 ^3B2 -458.5856754706
1 ^1A2 -458.5897739590
2 ^1A2 -458.5885014948
3 ^1A2 -458.4883469878
1 ^3A2 -458.6245986405
2 ^3A2 -458.5889324405
3 ^3A2 -458.5284889826
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 113.977 46.219
Date and time (Linux) : Thu Jan 16 08:25:14 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 minute 54 seconds
Total wall time used in DALTON: 46.29 seconds
Date and time (Linux) : Thu Jan 16 08:25:14 2020
Host name : nazare094.cluster
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